diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index 72797b356bb60359deb988ef357eb6048d952ecd..f70f6fdfed054542a9c8006ab9638c64d7ef1939 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -159,4 +159,11 @@ Changes from version 2.3 which are relevant for developers:
- Added canonical makefile targets `check` and `installcheck`. Notice that `check` runs checks with
non-installed plumed whereas `installcheck` uses the installed one, including its correct program name if it
was personalized (e.g. with suffixes). Notice that this modifies the previously available `check` target.
+
+
+## Version 2.4.1
+For users:
+ - Resolved a problem with \ref CS2BACKBONE and glycine atom names.
+ - Module VES: Fixed a bug with basis functions that have a constant function different from 1 (e.g. scaled version of the Legendre basis functions, \ref BF_LEGENDRE) that was causing a time-dependent shift in the bias potential.
+ - Module VES: In optimizers (\ref OPT_AVERAGED_SGD and \ref OPT_DUMMY) the output of quantities related to the instantaneous gradients are now off by default as these quantities are generally not useful for normal users, their output can instead by re-enabled by using the MONITOR_INSTANTANEOUS_GRADIENT keyword. Also added an keyword MONITOR_AVERAGE_GRADIENT that allows to monitor the averged gradient and output quantities related to it.
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b0a9211f50b09e6483820b2fe85a30aa141c1b53
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
@@ -0,0 +1,106 @@
+#! FIELDS phi2 ves1.bias der_phi2
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+ -3.141592654 -8.556547577 -143.876631181
+ -3.078760801 -1.624820878 -80.248724746
+ -3.015928947 1.920155818 -35.376009797
+ -2.953097094 3.132042319 -5.390156079
+ -2.890265241 2.840137030 12.993512501
+ -2.827433388 1.683966005 22.541402115
+ -2.764601535 0.143933965 25.561668570
+ -2.701769682 -1.431635370 23.959179684
+ -2.638937829 -2.802761251 19.285716871
+ -2.576105976 -3.817080061 12.785701486
+ -2.513274123 -4.391859180 5.437720791
+ -2.450442270 -4.498495000 -2.007882101
+ -2.387610417 -4.149255796 -8.995100239
+ -2.324778564 -3.386045849 -15.131792864
+ -2.261946711 -2.270982197 -20.162419446
+ -2.199114858 -0.878589792 -23.943753459
+ -2.136283004 0.710565358 -26.423361168
+ -2.073451151 2.414972291 -27.620640092
+ -2.010619298 4.156155063 -27.610220941
+ -1.947787445 5.861679161 -26.507545869
+ -1.884955592 7.467315443 -24.456444621
+ -1.822123739 8.918481773 -21.618538827
+ -1.759291886 10.171072081 -18.164313061
+ -1.696460033 11.191772750 -14.265699571
+ -1.633628180 11.957956808 -10.090031579
+ -1.570796327 12.457237589 -5.795227962
+ -1.507964474 12.686755103 -1.526079751
+ -1.445132621 12.652260485 2.588483609
+ -1.382300768 12.367056434 6.437263014
+ -1.319468915 11.850844569 9.927901118
+ -1.256637061 11.128524095 12.987337197
+ -1.193805208 10.228980029 15.561699435
+ -1.130973355 9.183893570 17.615722152
+ -1.068141502 8.026601860 19.131769077
+ -1.005309649 6.791029521 20.108537643
+ -0.942477796 5.510709801 20.559513284
+ -0.879645943 4.217909015 20.511236954
+ -0.816814090 2.942864204 20.001443443
+ -0.753982237 1.713140428 19.077122717
+ -0.691150384 0.553111052 17.792551227
+ -0.628318531 -0.516438433 16.207335135
+ -0.565486678 -1.478585015 14.384502554
+ -0.502654825 -2.320425279 12.388677225
+ -0.439822972 -3.033121097 10.284361608
+ -0.376991118 -3.611841487 8.134353061
+ -0.314159265 -4.055609685 5.998312718
+ -0.251327412 -4.367065494 3.931502730
+ -0.188495559 -4.552153919 1.983703866
+ -0.125663706 -4.619751681 0.198321904
+ -0.062831853 -4.581243659 -1.388312076
+ 0.000000000 -4.450061522 -2.747445534
+ 0.062831853 -4.241196831 -3.858213473
+ 0.125663706 -3.970700760 -4.707756362
+ 0.188495559 -3.655182251 -5.291153362
+ 0.251327412 -3.311315943 -5.611179607
+ 0.314159265 -2.955370591 -5.677898533
+ 0.376991118 -2.602767955 -5.508102226
+ 0.439822972 -2.267681240 -5.124614638
+ 0.502654825 -1.962681198 -4.555474129
+ 0.565486678 -1.698436914 -3.833013275
+ 0.628318531 -1.483477146 -2.992855131
+ 0.691150384 -1.324016817 -2.072846225
+ 0.753982237 -1.223851992 -1.111947464
+ 0.816814090 -1.184325291 -0.149104798
+ 0.879645943 -1.204362311 0.777877945
+ 0.942477796 -1.280578205 1.633441363
+ 1.005309649 -1.407452145 2.385325060
+ 1.068141502 -1.577565951 3.005551703
+ 1.130973355 -1.781901736 3.471318005
+ 1.193805208 -2.010192036 3.765770485
+ 1.256637061 -2.251314490 3.878644490
+ 1.319468915 -2.493721842 3.806745775
+ 1.382300768 -2.725896717 3.554254889
+ 1.445132621 -2.936819490 3.132835848
+ 1.507964474 -3.116436359 2.561531910
+ 1.570796327 -3.256113784 1.866432816
+ 1.633628180 -3.349064461 1.080099654
+ 1.696460033 -3.390729230 0.240735362
+ 1.759291886 -3.379098611 -0.608908907
+ 1.822123739 -3.314957118 -1.422899114
+ 1.884955592 -3.202033126 -2.153760328
+ 1.947787445 -3.047036792 -2.754397749
+ 2.010619298 -2.859568528 -3.180296191
+ 2.073451151 -2.651880606 -3.391994418
+ 2.136283004 -2.438474843 -3.357827482
+ 2.199114858 -2.235519803 -3.056926751
+ 2.261946711 -2.060071781 -2.482463709
+ 2.324778564 -1.929084752 -1.645119770
+ 2.387610417 -1.858195776 -0.576760378
+ 2.450442270 -1.860273793 0.665712569
+ 2.513274123 -1.943721550 1.996360278
+ 2.576105976 -2.110522417 3.296093502
+ 2.638937829 -2.354026221 4.408485505
+ 2.701769682 -2.656470837 5.135556153
+ 2.764601535 -2.986239274 5.233576852
+ 2.827433388 -3.294855256 4.408951390
+ 2.890265241 -3.513723943 2.314233232
+ 2.953097094 -3.550628422 -1.455654451
+ 3.015928947 -3.285996933 -7.366923892
+ 3.078760801 -2.568960530 -15.950074743
+ 3.141592654 -1.213225986 0.000000000
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d61fbc1869fcf3f1a37f7f90b3350fb3ad1aa257
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference
@@ -0,0 +1,231 @@
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 0.000000 0.000000 1
+ 2 0.000000 0.000000 2
+ 3 0.000000 0.000000 3
+ 4 0.000000 0.000000 4
+ 5 0.000000 0.000000 5
+ 6 0.000000 0.000000 6
+ 7 0.000000 0.000000 7
+ 8 0.000000 0.000000 8
+ 9 0.000000 0.000000 9
+ 10 0.000000 0.000000 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -0.525787 -0.525787 1
+ 2 -0.351125 -0.351125 2
+ 3 0.828283 0.828283 3
+ 4 -0.353448 -0.353448 4
+ 5 -0.521257 -0.521257 5
+ 6 0.789277 0.789277 6
+ 7 -0.158744 -0.158744 7
+ 8 -0.644829 -0.644829 8
+ 9 0.698503 0.698503 9
+ 10 0.028687 0.028687 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -0.792749 -1.059711 1
+ 2 -0.507615 -0.664104 2
+ 3 1.236590 1.644897 3
+ 4 -0.557166 -0.760884 4
+ 5 -0.749325 -0.977392 5
+ 6 1.192885 1.596493 6
+ 7 -0.290349 -0.421953 7
+ 8 -0.931763 -1.218696 8
+ 9 1.081302 1.464101 9
+ 10 -0.030418 -0.089523 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -1.045127 -1.549883 1
+ 2 -0.682616 -1.032619 2
+ 3 1.638614 2.442662 3
+ 4 -0.720309 -1.046594 4
+ 5 -1.011653 -1.536311 5
+ 6 1.574762 2.338518 6
+ 7 -0.353298 -0.479196 7
+ 8 -1.257144 -1.907907 8
+ 9 1.415205 2.083011 9
+ 10 0.003520 0.071397 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -1.330163 -2.185271 1
+ 2 -0.789298 -1.109344 2
+ 3 2.020267 3.165225 3
+ 4 -0.976224 -1.743972 4
+ 5 -1.129459 -1.482876 5
+ 6 1.923087 2.968061 6
+ 7 -0.564571 -1.198390 7
+ 8 -1.372417 -1.718236 8
+ 9 1.708161 2.587027 9
+ 10 -0.155676 -0.633266 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -1.623753 -2.798115 1
+ 2 -0.850037 -1.092991 2
+ 3 2.343773 3.637798 3
+ 4 -1.211604 -2.153121 4
+ 5 -1.158470 -1.274513 5
+ 6 2.118632 2.900813 6
+ 7 -0.686806 -1.175746 7
+ 8 -1.415002 -1.585341 8
+ 9 1.790615 2.120433 9
+ 10 -0.147224 -0.113416 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -1.912216 -3.354531 1
+ 2 -0.921691 -1.279964 2
+ 3 2.681598 4.370721 3
+ 4 -1.452223 -2.655322 4
+ 5 -1.209515 -1.464741 5
+ 6 2.360332 3.568829 6
+ 7 -0.839656 -1.603909 7
+ 8 -1.470222 -1.746323 8
+ 9 1.939075 2.681377 9
+ 10 -0.204133 -0.488679 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -2.226247 -4.110430 1
+ 2 -0.880460 -0.633070 2
+ 3 2.758439 3.219490 3
+ 4 -1.516978 -1.905508 4
+ 5 -1.339382 -2.118581 5
+ 6 2.621583 4.189094 6
+ 7 -0.974304 -1.782191 7
+ 8 -1.570203 -2.170090 8
+ 9 2.150213 3.417041 9
+ 10 -0.330495 -1.088667 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -2.549147 -4.809448 1
+ 2 -0.815800 -0.363179 2
+ 3 2.831141 3.340053 3
+ 4 -1.610072 -2.261723 4
+ 5 -1.390981 -1.752179 5
+ 6 2.724934 3.448388 6
+ 7 -1.022203 -1.357498 7
+ 8 -1.699348 -2.603362 8
+ 9 2.328856 3.579357 9
+ 10 -0.388774 -0.796729 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -2.859151 -5.339186 1
+ 2 -0.788219 -0.567571 2
+ 3 2.969667 4.077876 3
+ 4 -1.738899 -2.769515 4
+ 5 -1.455395 -1.970704 5
+ 6 2.884917 4.164779 6
+ 7 -1.110928 -1.820728 7
+ 8 -1.821456 -2.798324 8
+ 9 2.542869 4.254970 9
+ 10 -0.478808 -1.199076 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0.000000 0
+ 1 -3.152772 -5.795358 1
+ 2 -0.797944 -0.885472 2
+ 3 3.154623 4.819228 3
+ 4 -1.872403 -3.073938 4
+ 5 -1.551125 -2.412696 5
+ 6 3.081656 4.852311 6
+ 7 -1.193964 -1.941280 7
+ 8 -1.969951 -3.306403 8
+ 9 2.770339 4.817566 9
+ 10 -0.544576 -1.136489 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5347163e17e7c85e0d418c312346db4cd151ef3e
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference
@@ -0,0 +1,24 @@
+#! FIELDS time phi ves1.bias
+#! SET min_phi -pi
+#! SET max_phi pi
+ 0.000000 -1.238 0.000
+ 1.000000 -1.484 0.000
+ 2.000000 -1.324 0.000
+ 3.000000 -1.334 3.105
+ 4.000000 -1.461 3.077
+ 5.000000 -1.220 4.311
+ 6.000000 -1.388 4.705
+ 7.000000 -1.548 5.843
+ 8.000000 -1.843 3.072
+ 9.000000 -2.242 -2.204
+ 10.000000 -1.148 6.176
+ 11.000000 -1.758 6.322
+ 12.000000 -1.319 8.130
+ 13.000000 -2.991 0.246
+ 14.000000 -1.411 9.430
+ 15.000000 -2.599 -3.544
+ 16.000000 -1.461 10.339
+ 17.000000 -1.379 10.719
+ 18.000000 -1.677 9.805
+ 19.000000 -1.524 11.738
+ 20.000000 -1.200 9.623
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config
new file mode 100644
index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f56a8cdde7517497b3777b19ec3a57e1269c85b4
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference
@@ -0,0 +1,106 @@
+#! FIELDS phi2 ves1.fes
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+ -3.141592654 23.409210496
+ -3.078760801 15.789884780
+ -3.015928947 11.894539193
+ -2.953097094 10.564427375
+ -2.890265241 10.887518693
+ -2.827433388 12.160472158
+ -2.764601535 13.854938123
+ -2.701769682 15.587828182
+ -2.638937829 17.095214511
+ -2.576105976 18.209539974
+ -2.513274123 18.839839628
+ -2.450442270 18.954692879
+ -2.387610417 18.567643399
+ -2.324778564 17.724841098
+ -2.261946711 16.494676945
+ -2.199114858 14.959197213
+ -2.136283004 13.207098890
+ -2.073451151 11.328122467
+ -2.010619298 9.408672192
+ -1.947787445 7.528507067
+ -1.884955592 5.758358525
+ -1.822123739 4.158342689
+ -1.759291886 2.777046569
+ -1.696460033 1.651178401
+ -1.633628180 0.805682609
+ -1.570796327 0.254229625
+ -1.507964474 0.000000000
+ -1.445132621 0.036690926
+ -1.382300768 0.349681465
+ -1.319468915 0.917300457
+ -1.256637061 1.712148260
+ -1.193805208 2.702430238
+ -1.130973355 3.853266122
+ -1.068141502 5.127945242
+ -1.005309649 6.489102994
+ -0.942477796 7.899798871
+ -0.879645943 9.324480974
+ -0.816814090 10.729826075
+ -0.753982237 12.085448101
+ -0.691150384 13.364471342
+ -0.628318531 14.543967741
+ -0.565486678 15.605260382
+ -0.502654825 16.534097668
+ -0.439822972 17.320704791
+ -0.376991118 17.959720869
+ -0.314159265 18.450031630
+ -0.251327412 18.794508744
+ -0.188495559 18.999667863
+ -0.125663706 19.075258129
+ -0.062831853 19.033796395
+ 0.000000000 18.890059645
+ 0.062831853 18.660549128
+ 0.125663706 18.362939569
+ 0.188495559 18.015526472
+ 0.251327412 17.636683995
+ 0.314159265 17.244345220
+ 0.376991118 16.855515802
+ 0.439822972 16.485831008
+ 0.502654825 16.149165120
+ 0.565486678 15.857300933
+ 0.628318531 15.619665848
+ 0.691150384 15.443139652
+ 0.753982237 15.331937684
+ 0.816814090 15.287571574
+ 0.879645943 15.308888210
+ 0.942477796 15.392186046
+ 1.005309649 15.531406268
+ 1.068141502 15.718394770
+ 1.130973355 15.943229300
+ 1.193805208 16.194604610
+ 1.256637061 16.460266902
+ 1.319468915 16.727487434
+ 1.382300768 16.983563691
+ 1.445132621 17.216335251
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diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..275aba2fab773cb0518961a6ea32bebd24c4eeea
--- /dev/null
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diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..288a90e877ad11eb86b9123878a387e8eab17247
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.525787 1
+ 2 0.351125 2
+ 3 -0.828283 3
+ 4 0.353448 4
+ 5 0.521257 5
+ 6 -0.789277 6
+ 7 0.158744 7
+ 8 0.644829 8
+ 9 -0.698503 9
+ 10 -0.028687 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.533925 1
+ 2 0.312980 2
+ 3 -0.816615 3
+ 4 0.407436 4
+ 5 0.456136 5
+ 6 -0.807216 6
+ 7 0.263209 7
+ 8 0.573866 8
+ 9 -0.765598 9
+ 10 0.118210 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.490287 1
+ 2 0.368688 2
+ 3 -0.797781 3
+ 4 0.286615 4
+ 5 0.559703 5
+ 6 -0.742599 6
+ 7 0.059013 7
+ 8 0.690263 8
+ 9 -0.621993 9
+ 10 -0.159465 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.636057 1
+ 2 0.078749 2
+ 3 -0.723746 3
+ 4 0.699487 4
+ 5 -0.038780 5
+ 6 -0.637207 6
+ 7 0.720439 7
+ 8 -0.148824 8
+ 9 -0.525136 9
+ 10 0.704087 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.628440 1
+ 2 0.009145 2
+ 3 -0.500710 3
+ 4 0.452066 4
+ 5 -0.114510 5
+ 6 -0.051305 6
+ 7 -0.003267 7
+ 8 -0.036698 8
+ 9 0.329391 9
+ 10 -0.519156 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.559870 1
+ 2 0.189543 2
+ 3 -0.733778 3
+ 4 0.522837 4
+ 5 0.195776 5
+ 6 -0.669627 6
+ 7 0.455943 7
+ 8 0.178436 8
+ 9 -0.561980 9
+ 10 0.371823 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.810739 1
+ 2 -0.546583 2
+ 3 0.330761 3
+ 4 -0.424533 4
+ 5 0.659538 5
+ 6 -0.630820 6
+ 7 0.181117 7
+ 8 0.425211 8
+ 9 -0.735869 9
+ 10 0.625341 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.736230 1
+ 2 -0.300496 2
+ 3 -0.182986 3
+ 4 0.357623 4
+ 5 -0.252738 5
+ 6 0.171620 6
+ 7 -0.283163 7
+ 8 0.433281 8
+ 9 -0.288876 9
+ 10 -0.211460 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.532795 1
+ 2 0.202220 2
+ 3 -0.737949 3
+ 4 0.514688 4
+ 5 0.226495 5
+ 6 -0.716856 6
+ 7 0.473057 7
+ 8 0.239315 8
+ 9 -0.676541 9
+ 10 0.425690 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.000000 0
+ 1 0.460148 1
+ 2 0.316904 2
+ 3 -0.741381 3
+ 4 0.320579 4
+ 5 0.450251 5
+ 6 -0.690447 6
+ 7 0.154251 7
+ 8 0.530856 8
+ 9 -0.588565 9
+ 10 0.003121 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ae721b7752d48b4241bbc4c44b9949f7954ca211
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference
@@ -0,0 +1,220 @@
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.000633 1
+ 2 0.001796 2
+ 3 0.000015 3
+ 4 0.006225 4
+ 5 0.006509 5
+ 6 0.000935 6
+ 7 0.019203 7
+ 8 0.009940 8
+ 9 0.006247 9
+ 10 0.038055 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.000247 1
+ 2 0.000733 2
+ 3 0.000000 3
+ 4 0.002380 4
+ 5 0.002854 5
+ 6 0.000180 6
+ 7 0.007484 7
+ 8 0.004928 8
+ 9 0.001531 9
+ 10 0.015625 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.000430 1
+ 2 0.001112 2
+ 3 0.000042 3
+ 4 0.004447 4
+ 5 0.003437 5
+ 6 0.001423 6
+ 7 0.013449 7
+ 8 0.003667 8
+ 9 0.008056 9
+ 10 0.024610 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.001324 1
+ 2 0.005783 2
+ 3 0.001470 3
+ 4 0.006466 4
+ 5 0.027932 5
+ 6 0.010035 6
+ 7 0.009890 7
+ 8 0.062768 8
+ 9 0.031626 9
+ 10 0.008469 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.018238 1
+ 2 0.079669 2
+ 3 0.024575 3
+ 4 0.055900 4
+ 5 0.265561 5
+ 6 0.113451 6
+ 7 0.030571 7
+ 8 0.278171 8
+ 9 0.156114 9
+ 10 0.001453 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.002941 1
+ 2 0.010578 2
+ 3 0.000661 3
+ 4 0.021917 4
+ 5 0.047810 5
+ 6 0.002059 6
+ 7 0.056817 7
+ 8 0.102463 8
+ 9 0.003140 9
+ 10 0.101758 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.038023 1
+ 2 0.279984 2
+ 3 0.485737 3
+ 4 0.270369 4
+ 5 0.022329 5
+ 6 0.008734 6
+ 7 0.003708 7
+ 8 0.005231 8
+ 9 0.000276 9
+ 10 0.089098 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.019750 1
+ 2 0.123710 2
+ 3 0.135391 3
+ 4 0.003622 4
+ 5 0.145873 5
+ 6 0.363051 6
+ 7 0.175186 7
+ 8 0.000013 8
+ 9 0.099903 9
+ 10 0.106147 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.001353 1
+ 2 0.004800 2
+ 3 0.000248 3
+ 4 0.010582 4
+ 5 0.022065 5
+ 6 0.000644 6
+ 7 0.029309 7
+ 8 0.049062 8
+ 9 0.000742 9
+ 10 0.057220 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.hessian index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+#! SET diagonal_matrix 1
+ 0 0.000000 0
+ 1 0.001603 1
+ 2 0.004519 2
+ 3 0.000026 3
+ 4 0.015677 4
+ 5 0.016027 5
+ 6 0.002278 6
+ 7 0.047477 7
+ 8 0.023317 8
+ 9 0.015168 9
+ 10 0.091228 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..801928845f3add05bb8deb44b5083ce7d2f41fcf
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat
@@ -0,0 +1,51 @@
+# vim:ft=plumed
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+phi2: COMBINE ARG=phi PERIODIC=NO
+
+bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED
+td1: TD_WELLTEMPERED BIASFACTOR=10
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi2
+ BASIS_FUNCTIONS=bf1
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100
+ TARGET_DISTRIBUTION=td1
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ COEFFS_FILE=coeffs.data
+ COEFFS_OUTPUT=1
+ COEFFS_FMT=%12.6f
+ GRADIENT_FILE=gradient.data
+ GRADIENT_OUTPUT=1
+ GRADIENT_FMT=%12.6f
+ HESSIAN_FILE=hessian.data
+ HESSIAN_OUTPUT=1
+ HESSIAN_FMT=%12.6f
+ FES_OUTPUT=10
+ BIAS_OUTPUT=10
+ TARGETDIST_STRIDE=1
+ TARGETDIST_OUTPUT=10
+ TARGETDIST_AVERAGES_OUTPUT=1
+ TARGETDIST_AVERAGES_FMT=%12.6f
+... OPT_AVERAGED_SGD
+
+PRINT ...
+ STRIDE=500
+ ARG=phi,ves1.bias
+ FILE=colvar.data FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..910f01bc04ae6b39610fe11f7da089638df754cd
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference
@@ -0,0 +1,231 @@
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 0.000000 1
+ 2 0.000158 2
+ 3 0.000000 3
+ 4 0.000707 4
+ 5 0.000000 5
+ 6 0.001784 6
+ 7 0.000000 7
+ 8 0.003494 8
+ 9 0.000000 9
+ 10 0.005922 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 0.000000 1
+ 2 0.000158 2
+ 3 0.000000 3
+ 4 0.000707 4
+ 5 0.000000 5
+ 6 0.001784 6
+ 7 0.000000 7
+ 8 0.003494 8
+ 9 0.000000 9
+ 10 0.005922 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.010957 1
+ 2 -0.007183 2
+ 3 0.017448 3
+ 4 -0.006746 4
+ 5 -0.010513 5
+ 6 0.017972 6
+ 7 -0.002933 7
+ 8 -0.009944 8
+ 9 0.014832 9
+ 10 0.006142 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.018174 1
+ 2 -0.011409 2
+ 3 0.028417 3
+ 4 -0.012087 4
+ 5 -0.016475 5
+ 6 0.028371 6
+ 7 -0.005966 7
+ 8 -0.017545 8
+ 9 0.024699 9
+ 10 0.004694 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.024920 1
+ 2 -0.015816 2
+ 3 0.038892 3
+ 4 -0.016433 4
+ 5 -0.022869 5
+ 6 0.038021 6
+ 7 -0.007641 7
+ 8 -0.025419 8
+ 9 0.033180 9
+ 10 0.005091 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.032483 1
+ 2 -0.018824 2
+ 3 0.049009 3
+ 4 -0.022883 4
+ 5 -0.026357 5
+ 6 0.047077 6
+ 7 -0.012601 7
+ 8 -0.029092 8
+ 9 0.040854 9
+ 10 0.001335 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.039826 1
+ 2 -0.020793 2
+ 3 0.057620 3
+ 4 -0.028818 4
+ 5 -0.027811 5
+ 6 0.052942 6
+ 7 -0.016068 7
+ 8 -0.030677 8
+ 9 0.044089 9
+ 10 0.000580 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.047374 1
+ 2 -0.022909 2
+ 3 0.066673 3
+ 4 -0.035093 4
+ 5 -0.029526 5
+ 6 0.059632 6
+ 7 -0.020197 7
+ 8 -0.032382 8
+ 9 0.048405 9
+ 10 -0.001366 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.055220 1
+ 2 -0.022762 2
+ 3 0.070536 3
+ 4 -0.037956 4
+ 5 -0.032566 5
+ 6 0.066374 6
+ 7 -0.023836 7
+ 8 -0.035039 8
+ 9 0.053964 9
+ 10 -0.004843 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.062946 1
+ 2 -0.021857 2
+ 3 0.073433 3
+ 4 -0.040655 4
+ 5 -0.034317 5
+ 6 0.070015 6
+ 7 -0.025644 7
+ 8 -0.038225 8
+ 9 0.058821 9
+ 10 -0.007109 10
+#!-------------------
+
+
+#! FIELDS idx_phi2 ves1.targetdist_averages index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi2 11
+ 0 0.707107 0
+ 1 -0.070771 1
+ 2 -0.021659 2
+ 3 0.077894 3
+ 4 -0.044311 4
+ 5 -0.036274 5
+ 6 0.074775 6
+ 7 -0.028279 7
+ 8 -0.041415 8
+ 9 0.064562 9
+ 10 -0.010045 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..521e510d7dc01612e027cf87c2069d00eec30441
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference
@@ -0,0 +1,106 @@
+#! FIELDS phi2 targetdist
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+ -3.141592654 0.106233715
+ -3.078760801 0.144186312
+ -3.015928947 0.168556966
+ -2.953097094 0.177789275
+ -2.890265241 0.175501224
+ -2.827433388 0.166769448
+ -2.764601535 0.155816625
+ -2.701769682 0.145359053
+ -2.638937829 0.136834833
+ -2.576105976 0.130856384
+ -2.513274123 0.127591175
+ -2.450442270 0.127005025
+ -2.387610417 0.128991146
+ -2.324778564 0.133424046
+ -2.261946711 0.140169251
+ -2.199114858 0.149068990
+ -2.136283004 0.159916566
+ -2.073451151 0.172428363
+ -2.010619298 0.186220999
+ -1.947787445 0.200800411
+ -1.884955592 0.215568362
+ -1.822123739 0.229849324
+ -1.759291886 0.242936776
+ -1.696460033 0.254153438
+ -1.633628180 0.262916046
+ -1.570796327 0.268793371
+ -1.507964474 0.271546994
+ -1.445132621 0.271147850
+ -1.382300768 0.267766735
+ -1.319468915 0.261742165
+ -1.256637061 0.253532962
+ -1.193805208 0.243664592
+ -1.130973355 0.232677818
+ -1.068141502 0.221086019
+ -1.005309649 0.209344656
+ -0.942477796 0.197833557
+ -0.879645943 0.186850611
+ -0.816814090 0.176614261
+ -0.753982237 0.167271808
+ -0.691150384 0.158910799
+ -0.628318531 0.151571293
+ -0.565486678 0.145257501
+ -0.502654825 0.139947901
+ -0.439822972 0.135603409
+ -0.376991118 0.132173554
+ -0.314159265 0.129600795
+ -0.251327412 0.127823264
+ -0.188495559 0.126776230
+ -0.125663706 0.126392620
+ -0.062831853 0.126602889
+ 0.000000000 0.127334546
+ 0.062831853 0.128511591
+ 0.125663706 0.130054098
+ 0.188495559 0.131878174
+ 0.251327412 0.133896440
+ 0.314159265 0.136019170
+ 0.376991118 0.138156115
+ 0.439822972 0.140218969
+ 0.502654825 0.142124362
+ 0.565486678 0.143797136
+ 0.628318531 0.145173635
+ 0.691150384 0.146204684
+ 0.753982237 0.146857945
+ 0.816814090 0.147119389
+ 0.879645943 0.146993715
+ 0.942477796 0.146503652
+ 1.005309649 0.145688227
+ 1.068141502 0.144600156
+ 1.130973355 0.143302617
+ 1.193805208 0.141865690
+ 1.256637061 0.140362751
+ 1.319468915 0.138867060
+ 1.382300768 0.137448702
+ 1.445132621 0.136171998
+ 1.507964474 0.135093370
+ 1.570796327 0.134259634
+ 1.633628180 0.133706602
+ 1.696460033 0.133457899
+ 1.759291886 0.133523870
+ 1.822123739 0.133900520
+ 1.884955592 0.134568475
+ 1.947787445 0.135492045
+ 2.010619298 0.136618581
+ 2.073451151 0.137878426
+ 2.136283004 0.139185870
+ 2.199114858 0.140441611
+ 2.261946711 0.141537191
+ 2.324778564 0.142361813
+ 2.387610417 0.142811695
+ 2.450442270 0.142801745
+ 2.513274123 0.142278920
+ 2.576105976 0.141236195
+ 2.638937829 0.139725891
+ 2.701769682 0.137871320
+ 2.764601535 0.135876552
+ 2.827433388 0.134035748
+ 2.890265241 0.132746152
+ 2.953097094 0.132532818
+ 3.015928947 0.134099698
+ 3.078760801 0.138433692
+ 3.141592654 0.147013219
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..dd81a0351bb97eabc5beb163b79f8177619be7ad
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference
@@ -0,0 +1,106 @@
+#! FIELDS phi2 log_targetdist
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+ -3.141592654 0.938493684
+ -3.078760801 0.633028916
+ -3.015928947 0.476861443
+ -2.953097094 0.423536213
+ -2.890265241 0.436489198
+ -2.827433388 0.487522905
+ -2.764601535 0.555455380
+ -2.701769682 0.624928307
+ -2.638937829 0.685360612
+ -2.576105976 0.730034798
+ -2.513274123 0.755304007
+ -2.450442270 0.759908565
+ -2.387610417 0.744391446
+ -2.324778564 0.710602838
+ -2.261946711 0.661284588
+ -2.199114858 0.599725997
+ -2.136283004 0.529482995
+ -2.073451151 0.454153351
+ -2.010619298 0.377201078
+ -1.947787445 0.301823777
+ -1.884955592 0.230857128
+ -1.822123739 0.166711233
+ -1.759291886 0.111333984
+ -1.696460033 0.066197042
+ -1.633628180 0.032300450
+ -1.570796327 0.010192266
+ -1.507964474 0.000000000
+ -1.445132621 0.001470968
+ -1.382300768 0.014019005
+ -1.319468915 0.036775298
+ -1.256637061 0.068641372
+ -1.193805208 0.108342556
+ -1.130973355 0.154480473
+ -1.068141502 0.205583363
+ -1.005309649 0.260153249
+ -0.942477796 0.316709158
+ -0.879645943 0.373825785
+ -0.816814090 0.430167177
+ -0.753982237 0.484515132
+ -0.691150384 0.535792181
+ -0.628318531 0.583079120
+ -0.565486678 0.625627178
+ -0.502654825 0.662864996
+ -0.439822972 0.694400695
+ -0.376991118 0.720019353
+ -0.314159265 0.739676298
+ -0.251327412 0.753486656
+ -0.188495559 0.761711647
+ -0.125663706 0.764742120
+ -0.062831853 0.763079887
+ 0.000000000 0.757317367
+ 0.062831853 0.748116110
+ 0.125663706 0.736184708
+ 0.188495559 0.722256644
+ 0.251327412 0.707068550
+ 0.314159265 0.691339380
+ 0.376991118 0.675750902
+ 0.439822972 0.660929948
+ 0.502654825 0.647432747
+ 0.565486678 0.635731682
+ 0.628318531 0.626204705
+ 0.691150384 0.619127630
+ 0.753982237 0.614669456
+ 0.816814090 0.612890784
+ 0.879645943 0.613745384
+ 0.942477796 0.617084860
+ 1.005309649 0.622666308
+ 1.068141502 0.630162825
+ 1.130973355 0.639176618
+ 1.193805208 0.649254452
+ 1.256637061 0.659905063
+ 1.319468915 0.670618144
+ 1.382300768 0.680884443
+ 1.445132621 0.690216438
+ 1.507964474 0.698169045
+ 1.570796327 0.704359724
+ 1.633628180 0.708487353
+ 1.696460033 0.710349150
+ 1.759291886 0.709854952
+ 1.822123739 0.707038078
+ 1.884955592 0.702062038
+ 1.947787445 0.695222283
+ 2.010619298 0.686942248
+ 2.073451151 0.677762891
+ 2.136283004 0.668324981
+ 2.199114858 0.659343392
+ 2.261946711 0.651572700
+ 2.324778564 0.645763420
+ 2.387610417 0.642608273
+ 2.450442270 0.642677944
+ 2.513274123 0.646345855
+ 2.576105976 0.653701582
+ 2.638937829 0.664452631
+ 2.701769682 0.677814425
+ 2.764601535 0.692388448
+ 2.827433388 0.706028673
+ 2.890265241 0.715696540
+ 2.953097094 0.717304916
+ 3.015928947 0.705551679
+ 3.078760801 0.673743761
+ 3.141592654 0.613612709
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro
@@ -0,0 +1,525 @@
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000
+ 22
+ 1ACE HH31 1 1.474 1.585 1.200
+ 1ACE CH3 2 1.483 1.508 1.277
+ 1ACE HH32 3 1.476 1.561 1.372
+ 1ACE HH33 4 1.578 1.455 1.278
+ 1ACE C 5 1.353 1.428 1.279
+ 1ACE O 6 1.263 1.449 1.357
+ 2ALA N 7 1.343 1.328 1.191
+ 2ALA H 8 1.415 1.321 1.120
+ 2ALA CA 9 1.233 1.239 1.159
+ 2ALA HA 10 1.144 1.302 1.155
+ 2ALA CB 11 1.244 1.182 1.013
+ 2ALA HB1 12 1.341 1.136 0.992
+ 2ALA HB2 13 1.159 1.117 0.994
+ 2ALA HB3 14 1.242 1.265 0.942
+ 2ALA C 15 1.207 1.140 1.271
+ 2ALA O 16 1.214 1.017 1.241
+ 3NME N 17 1.191 1.177 1.398
+ 3NME H 18 1.192 1.275 1.421
+ 3NME CH3 19 1.189 1.086 1.518
+ 3NME HH31 20 1.170 0.983 1.487
+ 3NME HH32 21 1.283 1.087 1.574
+ 3NME HH33 22 1.108 1.127 1.578
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000
+ 22
+ 1ACE HH31 1 1.480 1.571 1.214
+ 1ACE CH3 2 1.481 1.493 1.289
+ 1ACE HH32 3 1.502 1.528 1.390
+ 1ACE HH33 4 1.551 1.417 1.255
+ 1ACE C 5 1.344 1.432 1.275
+ 1ACE O 6 1.250 1.462 1.345
+ 2ALA N 7 1.342 1.327 1.193
+ 2ALA H 8 1.430 1.313 1.144
+ 2ALA CA 9 1.233 1.244 1.166
+ 2ALA HA 10 1.144 1.307 1.173
+ 2ALA CB 11 1.240 1.189 1.017
+ 2ALA HB1 12 1.327 1.124 1.000
+ 2ALA HB2 13 1.150 1.128 1.005
+ 2ALA HB3 14 1.251 1.267 0.941
+ 2ALA C 15 1.221 1.133 1.271
+ 2ALA O 16 1.217 1.015 1.238
+ 3NME N 17 1.204 1.174 1.395
+ 3NME H 18 1.200 1.275 1.398
+ 3NME CH3 19 1.188 1.089 1.516
+ 3NME HH31 20 1.083 1.086 1.543
+ 3NME HH32 21 1.233 0.990 1.511
+ 3NME HH33 22 1.241 1.141 1.596
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000
+ 22
+ 1ACE HH31 1 1.532 1.520 1.209
+ 1ACE CH3 2 1.478 1.493 1.300
+ 1ACE HH32 3 1.465 1.586 1.356
+ 1ACE HH33 4 1.548 1.426 1.350
+ 1ACE C 5 1.352 1.423 1.279
+ 1ACE O 6 1.252 1.461 1.340
+ 2ALA N 7 1.351 1.326 1.190
+ 2ALA H 8 1.442 1.293 1.160
+ 2ALA CA 9 1.232 1.244 1.160
+ 2ALA HA 10 1.146 1.310 1.151
+ 2ALA CB 11 1.241 1.190 1.016
+ 2ALA HB1 12 1.333 1.132 1.008
+ 2ALA HB2 13 1.160 1.123 0.986
+ 2ALA HB3 14 1.242 1.280 0.955
+ 2ALA C 15 1.203 1.138 1.270
+ 2ALA O 16 1.161 1.021 1.240
+ 3NME N 17 1.230 1.171 1.396
+ 3NME H 18 1.257 1.266 1.417
+ 3NME CH3 19 1.217 1.090 1.512
+ 3NME HH31 20 1.144 1.011 1.493
+ 3NME HH32 21 1.307 1.029 1.526
+ 3NME HH33 22 1.212 1.146 1.605
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000
+ 22
+ 1ACE HH31 1 1.439 1.582 1.175
+ 1ACE CH3 2 1.474 1.516 1.254
+ 1ACE HH32 3 1.480 1.585 1.338
+ 1ACE HH33 4 1.569 1.465 1.242
+ 1ACE C 5 1.364 1.419 1.280
+ 1ACE O 6 1.277 1.446 1.367
+ 2ALA N 7 1.358 1.323 1.194
+ 2ALA H 8 1.443 1.313 1.140
+ 2ALA CA 9 1.235 1.243 1.164
+ 2ALA HA 10 1.150 1.310 1.170
+ 2ALA CB 11 1.240 1.197 1.019
+ 2ALA HB1 12 1.316 1.119 1.016
+ 2ALA HB2 13 1.145 1.157 0.982
+ 2ALA HB3 14 1.279 1.276 0.955
+ 2ALA C 15 1.201 1.137 1.272
+ 2ALA O 16 1.172 1.021 1.232
+ 3NME N 17 1.218 1.166 1.402
+ 3NME H 18 1.240 1.259 1.434
+ 3NME CH3 19 1.186 1.086 1.518
+ 3NME HH31 20 1.225 0.984 1.527
+ 3NME HH32 21 1.193 1.134 1.616
+ 3NME HH33 22 1.081 1.058 1.509
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000
+ 22
+ 1ACE HH31 1 1.549 1.508 1.196
+ 1ACE CH3 2 1.500 1.486 1.290
+ 1ACE HH32 3 1.487 1.571 1.357
+ 1ACE HH33 4 1.563 1.415 1.343
+ 1ACE C 5 1.362 1.425 1.270
+ 1ACE O 6 1.265 1.465 1.340
+ 2ALA N 7 1.349 1.324 1.182
+ 2ALA H 8 1.432 1.287 1.138
+ 2ALA CA 9 1.221 1.249 1.168
+ 2ALA HA 10 1.138 1.318 1.184
+ 2ALA CB 11 1.201 1.194 1.025
+ 2ALA HB1 12 1.276 1.117 1.005
+ 2ALA HB2 13 1.096 1.165 1.014
+ 2ALA HB3 14 1.229 1.265 0.947
+ 2ALA C 15 1.217 1.141 1.275
+ 2ALA O 16 1.234 1.024 1.243
+ 3NME N 17 1.183 1.174 1.400
+ 3NME H 18 1.184 1.274 1.412
+ 3NME CH3 19 1.187 1.078 1.509
+ 3NME HH31 20 1.248 0.990 1.490
+ 3NME HH32 21 1.220 1.120 1.604
+ 3NME HH33 22 1.088 1.035 1.527
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000
+ 22
+ 1ACE HH31 1 1.449 1.585 1.168
+ 1ACE CH3 2 1.479 1.518 1.248
+ 1ACE HH32 3 1.523 1.577 1.328
+ 1ACE HH33 4 1.565 1.461 1.213
+ 1ACE C 5 1.364 1.422 1.284
+ 1ACE O 6 1.305 1.438 1.389
+ 2ALA N 7 1.347 1.326 1.187
+ 2ALA H 8 1.423 1.328 1.122
+ 2ALA CA 9 1.226 1.241 1.162
+ 2ALA HA 10 1.139 1.308 1.162
+ 2ALA CB 11 1.236 1.193 1.023
+ 2ALA HB1 12 1.314 1.117 1.012
+ 2ALA HB2 13 1.137 1.167 0.986
+ 2ALA HB3 14 1.273 1.278 0.966
+ 2ALA C 15 1.195 1.133 1.268
+ 2ALA O 16 1.173 1.016 1.239
+ 3NME N 17 1.204 1.175 1.393
+ 3NME H 18 1.211 1.275 1.403
+ 3NME CH3 19 1.188 1.090 1.513
+ 3NME HH31 20 1.089 1.044 1.509
+ 3NME HH32 21 1.267 1.014 1.509
+ 3NME HH33 22 1.189 1.145 1.607
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000
+ 22
+ 1ACE HH31 1 1.517 1.511 1.181
+ 1ACE CH3 2 1.490 1.488 1.284
+ 1ACE HH32 3 1.482 1.582 1.339
+ 1ACE HH33 4 1.569 1.421 1.316
+ 1ACE C 5 1.359 1.414 1.282
+ 1ACE O 6 1.272 1.447 1.358
+ 2ALA N 7 1.351 1.320 1.186
+ 2ALA H 8 1.434 1.297 1.133
+ 2ALA CA 9 1.220 1.251 1.159
+ 2ALA HA 10 1.139 1.323 1.167
+ 2ALA CB 11 1.220 1.194 1.018
+ 2ALA HB1 12 1.298 1.120 1.003
+ 2ALA HB2 13 1.120 1.158 0.994
+ 2ALA HB3 14 1.224 1.286 0.960
+ 2ALA C 15 1.201 1.139 1.270
+ 2ALA O 16 1.190 1.022 1.239
+ 3NME N 17 1.203 1.178 1.393
+ 3NME H 18 1.207 1.277 1.409
+ 3NME CH3 19 1.211 1.102 1.515
+ 3NME HH31 20 1.111 1.064 1.534
+ 3NME HH32 21 1.275 1.017 1.492
+ 3NME HH33 22 1.264 1.151 1.597
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000
+ 22
+ 1ACE HH31 1 1.483 1.590 1.185
+ 1ACE CH3 2 1.505 1.501 1.245
+ 1ACE HH32 3 1.538 1.533 1.344
+ 1ACE HH33 4 1.580 1.430 1.209
+ 1ACE C 5 1.379 1.418 1.267
+ 1ACE O 6 1.298 1.443 1.349
+ 2ALA N 7 1.360 1.320 1.187
+ 2ALA H 8 1.426 1.297 1.114
+ 2ALA CA 9 1.224 1.253 1.180
+ 2ALA HA 10 1.147 1.326 1.205
+ 2ALA CB 11 1.174 1.215 1.037
+ 2ALA HB1 12 1.245 1.152 0.983
+ 2ALA HB2 13 1.084 1.154 1.032
+ 2ALA HB3 14 1.153 1.311 0.992
+ 2ALA C 15 1.212 1.141 1.280
+ 2ALA O 16 1.219 1.022 1.244
+ 3NME N 17 1.191 1.176 1.408
+ 3NME H 18 1.207 1.275 1.423
+ 3NME CH3 19 1.162 1.068 1.509
+ 3NME HH31 20 1.229 0.982 1.503
+ 3NME HH32 21 1.162 1.109 1.610
+ 3NME HH33 22 1.056 1.044 1.499
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000
+ 22
+ 1ACE HH31 1 1.576 1.425 1.169
+ 1ACE CH3 2 1.523 1.455 1.260
+ 1ACE HH32 3 1.547 1.556 1.294
+ 1ACE HH33 4 1.566 1.393 1.338
+ 1ACE C 5 1.385 1.422 1.255
+ 1ACE O 6 1.308 1.499 1.305
+ 2ALA N 7 1.346 1.311 1.189
+ 2ALA H 8 1.419 1.248 1.159
+ 2ALA CA 9 1.210 1.260 1.193
+ 2ALA HA 10 1.139 1.326 1.242
+ 2ALA CB 11 1.152 1.252 1.051
+ 2ALA HB1 12 1.230 1.210 0.987
+ 2ALA HB2 13 1.066 1.185 1.052
+ 2ALA HB3 14 1.127 1.354 1.024
+ 2ALA C 15 1.206 1.136 1.282
+ 2ALA O 16 1.195 1.023 1.229
+ 3NME N 17 1.210 1.152 1.420
+ 3NME H 18 1.221 1.243 1.463
+ 3NME CH3 19 1.185 1.048 1.518
+ 3NME HH31 20 1.195 0.948 1.475
+ 3NME HH32 21 1.261 1.070 1.593
+ 3NME HH33 22 1.088 1.064 1.565
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000
+ 22
+ 1ACE HH31 1 1.515 1.474 1.040
+ 1ACE CH3 2 1.535 1.461 1.147
+ 1ACE HH32 3 1.561 1.560 1.184
+ 1ACE HH33 4 1.612 1.386 1.165
+ 1ACE C 5 1.406 1.430 1.217
+ 1ACE O 6 1.361 1.502 1.307
+ 2ALA N 7 1.345 1.316 1.190
+ 2ALA H 8 1.384 1.254 1.121
+ 2ALA CA 9 1.217 1.277 1.242
+ 2ALA HA 10 1.187 1.348 1.319
+ 2ALA CB 11 1.111 1.278 1.134
+ 2ALA HB1 12 1.129 1.198 1.062
+ 2ALA HB2 13 1.018 1.269 1.189
+ 2ALA HB3 14 1.121 1.372 1.079
+ 2ALA C 15 1.217 1.133 1.309
+ 2ALA O 16 1.293 1.044 1.265
+ 3NME N 17 1.132 1.116 1.408
+ 3NME H 18 1.076 1.195 1.437
+ 3NME CH3 19 1.112 1.003 1.490
+ 3NME HH31 20 1.156 0.910 1.456
+ 3NME HH32 21 1.153 1.026 1.588
+ 3NME HH33 22 1.005 0.985 1.500
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000
+ 22
+ 1ACE HH31 1 1.536 1.485 1.135
+ 1ACE CH3 2 1.521 1.460 1.240
+ 1ACE HH32 3 1.528 1.557 1.289
+ 1ACE HH33 4 1.602 1.397 1.276
+ 1ACE C 5 1.385 1.401 1.261
+ 1ACE O 6 1.341 1.416 1.373
+ 2ALA N 7 1.322 1.332 1.167
+ 2ALA H 8 1.364 1.316 1.076
+ 2ALA CA 9 1.190 1.273 1.177
+ 2ALA HA 10 1.125 1.352 1.216
+ 2ALA CB 11 1.134 1.230 1.038
+ 2ALA HB1 12 1.167 1.128 1.016
+ 2ALA HB2 13 1.026 1.238 1.046
+ 2ALA HB3 14 1.174 1.287 0.953
+ 2ALA C 15 1.183 1.157 1.283
+ 2ALA O 16 1.111 1.061 1.259
+ 3NME N 17 1.264 1.157 1.396
+ 3NME H 18 1.320 1.241 1.405
+ 3NME CH3 19 1.264 1.070 1.510
+ 3NME HH31 20 1.163 1.057 1.548
+ 3NME HH32 21 1.311 0.974 1.487
+ 3NME HH33 22 1.326 1.109 1.592
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000
+ 22
+ 1ACE HH31 1 1.607 1.359 1.178
+ 1ACE CH3 2 1.535 1.442 1.176
+ 1ACE HH32 3 1.521 1.470 1.072
+ 1ACE HH33 4 1.569 1.533 1.224
+ 1ACE C 5 1.402 1.412 1.242
+ 1ACE O 6 1.368 1.454 1.350
+ 2ALA N 7 1.319 1.332 1.177
+ 2ALA H 8 1.363 1.279 1.103
+ 2ALA CA 9 1.194 1.289 1.231
+ 2ALA HA 10 1.153 1.355 1.308
+ 2ALA CB 11 1.092 1.300 1.113
+ 2ALA HB1 12 1.137 1.243 1.032
+ 2ALA HB2 13 1.001 1.243 1.131
+ 2ALA HB3 14 1.070 1.405 1.095
+ 2ALA C 15 1.198 1.143 1.290
+ 2ALA O 16 1.237 1.057 1.213
+ 3NME N 17 1.171 1.126 1.422
+ 3NME H 18 1.164 1.213 1.472
+ 3NME CH3 19 1.200 1.009 1.496
+ 3NME HH31 20 1.118 0.938 1.493
+ 3NME HH32 21 1.284 0.953 1.454
+ 3NME HH33 22 1.230 1.031 1.598
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
+ 22
+ 1ACE HH31 1 1.491 1.569 1.138
+ 1ACE CH3 2 1.511 1.462 1.134
+ 1ACE HH32 3 1.614 1.449 1.166
+ 1ACE HH33 4 1.495 1.444 1.028
+ 1ACE C 5 1.416 1.394 1.229
+ 1ACE O 6 1.445 1.392 1.345
+ 2ALA N 7 1.299 1.357 1.181
+ 2ALA H 8 1.278 1.358 1.082
+ 2ALA CA 9 1.196 1.301 1.267
+ 2ALA HA 10 1.185 1.364 1.355
+ 2ALA CB 11 1.063 1.319 1.182
+ 2ALA HB1 12 1.057 1.248 1.100
+ 2ALA HB2 13 0.976 1.288 1.240
+ 2ALA HB3 14 1.037 1.423 1.161
+ 2ALA C 15 1.226 1.161 1.304
+ 2ALA O 16 1.317 1.094 1.258
+ 3NME N 17 1.135 1.110 1.387
+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-le-2d-fesproj/Makefile b/regtest/ves/rt-le-2d-fesproj/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-le-2d-fesproj/config b/regtest/ves/rt-le-2d-fesproj/config
new file mode 100644
index 0000000000000000000000000000000000000000..6ed5446ca530c1f5b039fad96d74b39b3a46e357
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro "
diff --git a/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..79b33461b4b565bfca7eeb22834332b2e2aeac29
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi projection
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 66.393226598
+ -3.078760801 65.086904472
+ -3.015928947 63.680652835
+ -2.953097094 62.305399037
+ -2.890265241 61.128931230
+ -2.827433388 60.328099405
+ -2.764601535 60.043574974
+ -2.701769682 60.325582888
+ -2.638937829 61.080556881
+ -2.576105976 62.062985544
+ -2.513274123 63.007546316
+ -2.450442270 63.820350256
+ -2.387610417 64.544661947
+ -2.324778564 65.205498116
+ -2.261946711 65.759476125
+ -2.199114858 66.099310665
+ -2.136283004 66.005646215
+ -2.073451151 64.919127911
+ -2.010619298 61.794839211
+ -1.947787445 56.390614291
+ -1.884955592 49.521374308
+ -1.822123739 41.776758894
+ -1.759291886 33.566119636
+ -1.696460033 25.321210819
+ -1.633628180 17.520570795
+ -1.570796327 10.659111989
+ -1.507964474 5.204837445
+ -1.445132621 1.555275238
+ -1.382300768 0.000000000
+ -1.319468915 0.693037665
+ -1.256637061 3.637309894
+ -1.193805208 8.682041082
+ -1.130973355 15.532954779
+ -1.068141502 23.774021490
+ -1.005309649 32.898461768
+ -0.942477796 42.345437342
+ -0.879645943 51.533858969
+ -0.816814090 59.834617943
+ -0.753982237 66.199861872
+ -0.691150384 69.414593836
+ -0.628318531 70.523960099
+ -0.565486678 70.809944563
+ -0.502654825 70.658530172
+ -0.439822972 70.193070830
+ -0.376991118 69.472614669
+ -0.314159265 68.511323094
+ -0.251327412 67.280637895
+ -0.188495559 65.769839211
+ -0.125663706 64.110669806
+ -0.062831853 62.600001758
+ 0.000000000 61.554969536
+ 0.062831853 61.183836173
+ 0.125663706 61.551466024
+ 0.188495559 62.588073058
+ 0.251327412 64.104603446
+ 0.314159265 65.813542493
+ 0.376991118 67.386844298
+ 0.439822972 68.580241000
+ 0.502654825 69.329217285
+ 0.565486678 69.693786455
+ 0.628318531 69.750795588
+ 0.691150384 69.551505889
+ 0.753982237 69.124554976
+ 0.816814090 68.487077393
+ 0.879645943 67.658708096
+ 0.942477796 66.683836331
+ 1.005309649 65.654812779
+ 1.068141502 64.712770327
+ 1.130973355 64.015985387
+ 1.193805208 63.695856138
+ 1.256637061 63.823563957
+ 1.319468915 64.392937866
+ 1.382300768 65.316028229
+ 1.445132621 66.432014888
+ 1.507964474 67.539914376
+ 1.570796327 68.461694627
+ 1.633628180 69.101929821
+ 1.696460033 69.449240068
+ 1.759291886 69.530994409
+ 1.822123739 69.376699651
+ 1.884955592 69.007270642
+ 1.947787445 68.437890318
+ 2.010619298 67.686731865
+ 2.073451151 66.789899771
+ 2.136283004 65.819591580
+ 2.199114858 64.891734693
+ 2.261946711 64.150104526
+ 2.324778564 63.732326202
+ 2.387610417 63.735031845
+ 2.450442270 64.188635820
+ 2.513274123 65.042328085
+ 2.576105976 66.159110458
+ 2.638937829 67.330918341
+ 2.701769682 68.334888091
+ 2.764601535 69.019754297
+ 2.827433388 69.343492984
+ 2.890265241 69.327988549
+ 2.953097094 69.003653084
+ 3.015928947 68.392007169
+ 3.078760801 67.512198235
diff --git a/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5d9c6210af09d81746d6014ca8b9faf89700ce60
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference
@@ -0,0 +1,125 @@
+#! FIELDS psi projection
+#! SET min_psi -pi
+#! SET max_psi pi
+#! SET nbins_psi 120
+#! SET periodic_psi true
+ -3.141592654 59.746188051
+ -3.089232776 60.524940378
+ -3.036872898 61.283572847
+ -2.984513021 61.987358810
+ -2.932153143 62.606629927
+ -2.879793266 63.119069444
+ -2.827433388 63.511415112
+ -2.775073511 63.780201880
+ -2.722713633 63.931386651
+ -2.670353756 63.978965310
+ -2.617993878 63.942883569
+ -2.565634000 63.846607727
+ -2.513274123 63.714691812
+ -2.460914245 63.570604889
+ -2.408554368 63.434999615
+ -2.356194490 63.324528308
+ -2.303834613 63.251252731
+ -2.251474735 63.222642498
+ -2.199114858 63.242097958
+ -2.146754980 63.309853795
+ -2.094395102 63.424028264
+ -2.042035225 63.581521341
+ -1.989675347 63.778490128
+ -1.937315470 64.010269389
+ -1.884955592 64.270817200
+ -1.832595715 64.551952526
+ -1.780235837 64.842724593
+ -1.727875959 65.129190853
+ -1.675516082 65.394726107
+ -1.623156204 65.620819825
+ -1.570796327 65.788226512
+ -1.518436449 65.878374917
+ -1.466076572 65.875094288
+ -1.413716694 65.766824045
+ -1.361356817 65.549297876
+ -1.308996939 65.228152855
+ -1.256637061 64.820364031
+ -1.204277184 64.353484919
+ -1.151917306 63.862571191
+ -1.099557429 63.385698321
+ -1.047197551 62.959335064
+ -0.994837674 62.614450622
+ -0.942477796 62.373664866
+ -0.890117919 62.249431630
+ -0.837758041 62.243225308
+ -0.785398163 62.345831701
+ -0.733038286 62.538951810
+ -0.680678408 62.798242256
+ -0.628318531 63.097494660
+ -0.575958653 63.412950559
+ -0.523598776 63.726206238
+ -0.471238898 64.024407917
+ -0.418879020 64.297526990
+ -0.366519143 64.533605486
+ -0.314159265 64.713084043
+ -0.261799388 64.802638068
+ -0.209439510 64.748106464
+ -0.157079633 64.466415912
+ -0.104719755 63.840293218
+ -0.052359878 62.728489126
+ 0.000000000 61.005919091
+ 0.052359878 58.615979724
+ 0.104719755 55.583998655
+ 0.157079633 51.985122295
+ 0.209439510 47.912008255
+ 0.261799388 43.463352967
+ 0.314159265 38.743169664
+ 0.366519143 33.861079319
+ 0.418879020 28.931214260
+ 0.471238898 24.070030595
+ 0.523598776 19.393519547
+ 0.575958653 15.014125604
+ 0.628318531 11.037579823
+ 0.680678408 7.559817724
+ 0.733038286 4.664130030
+ 0.785398163 2.418675819
+ 0.837758041 0.874467720
+ 0.890117919 0.063916741
+ 0.942477796 0.000000000
+ 0.994837674 0.676088573
+ 1.047197551 2.066446093
+ 1.099557429 4.127381763
+ 1.151917306 6.799013732
+ 1.204277184 10.007571572
+ 1.256637061 13.668141955
+ 1.308996939 17.687739086
+ 1.361356817 21.968561575
+ 1.413716694 26.411282848
+ 1.466076572 30.918215526
+ 1.518436449 35.396192166
+ 1.570796327 39.759013853
+ 1.623156204 43.929323086
+ 1.675516082 47.839732844
+ 1.727875959 51.432973199
+ 1.780235837 54.660795965
+ 1.832595715 57.481771159
+ 1.884955592 59.859393503
+ 1.937315470 61.763567284
+ 1.989675347 63.177702788
+ 2.042035225 64.107974647
+ 2.094395102 64.586433313
+ 2.146754980 64.664824014
+ 2.199114858 64.405264273
+ 2.251474735 63.873984719
+ 2.303834613 63.138196870
+ 2.356194490 62.263879159
+ 2.408554368 61.313871252
+ 2.460914245 60.346602598
+ 2.513274123 59.415280777
+ 2.565634000 58.567002512
+ 2.617993878 57.841586224
+ 2.670353756 57.270384604
+ 2.722713633 56.875443016
+ 2.775073511 56.669184518
+ 2.827433388 56.654587897
+ 2.879793266 56.825724833
+ 2.932153143 57.168528553
+ 2.984513021 57.661719646
+ 3.036872898 58.277870947
+ 3.089232776 58.984635494
diff --git a/regtest/ves/rt-le-2d-fesproj/plumed.dat b/regtest/ves/rt-le-2d-fesproj/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..e72888b75d10d76285ee982c832905dbcc6fa1a2
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/plumed.dat
@@ -0,0 +1,35 @@
+# vim:ft=plumed
+
+# To test if projected fes file is outputted if the full fes file is not. Based on rt-le-2d-uniform.
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+psi: TORSION ATOMS=7,9,15,17 NOPBC
+
+bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
+bf2: BF_FOURIER ORDER=4 MINIMUM=-pi MAXIMUM=pi
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi,psi
+ BASIS_FUNCTIONS=bf1,bf2
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100,120
+ PROJ_ARG1=phi
+ PROJ_ARG2=psi
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ FES_PROJ_OUTPUT=10
+ TARGETDIST_AVERAGES_FMT=%12.6f
+... OPT_AVERAGED_SGD
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-le-2d-fesproj/traj.gro b/regtest/ves/rt-le-2d-fesproj/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
+++ b/regtest/ves/rt-le-2d-fesproj/traj.gro
@@ -0,0 +1,525 @@
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000
+ 22
+ 1ACE HH31 1 1.474 1.585 1.200
+ 1ACE CH3 2 1.483 1.508 1.277
+ 1ACE HH32 3 1.476 1.561 1.372
+ 1ACE HH33 4 1.578 1.455 1.278
+ 1ACE C 5 1.353 1.428 1.279
+ 1ACE O 6 1.263 1.449 1.357
+ 2ALA N 7 1.343 1.328 1.191
+ 2ALA H 8 1.415 1.321 1.120
+ 2ALA CA 9 1.233 1.239 1.159
+ 2ALA HA 10 1.144 1.302 1.155
+ 2ALA CB 11 1.244 1.182 1.013
+ 2ALA HB1 12 1.341 1.136 0.992
+ 2ALA HB2 13 1.159 1.117 0.994
+ 2ALA HB3 14 1.242 1.265 0.942
+ 2ALA C 15 1.207 1.140 1.271
+ 2ALA O 16 1.214 1.017 1.241
+ 3NME N 17 1.191 1.177 1.398
+ 3NME H 18 1.192 1.275 1.421
+ 3NME CH3 19 1.189 1.086 1.518
+ 3NME HH31 20 1.170 0.983 1.487
+ 3NME HH32 21 1.283 1.087 1.574
+ 3NME HH33 22 1.108 1.127 1.578
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000
+ 22
+ 1ACE HH31 1 1.480 1.571 1.214
+ 1ACE CH3 2 1.481 1.493 1.289
+ 1ACE HH32 3 1.502 1.528 1.390
+ 1ACE HH33 4 1.551 1.417 1.255
+ 1ACE C 5 1.344 1.432 1.275
+ 1ACE O 6 1.250 1.462 1.345
+ 2ALA N 7 1.342 1.327 1.193
+ 2ALA H 8 1.430 1.313 1.144
+ 2ALA CA 9 1.233 1.244 1.166
+ 2ALA HA 10 1.144 1.307 1.173
+ 2ALA CB 11 1.240 1.189 1.017
+ 2ALA HB1 12 1.327 1.124 1.000
+ 2ALA HB2 13 1.150 1.128 1.005
+ 2ALA HB3 14 1.251 1.267 0.941
+ 2ALA C 15 1.221 1.133 1.271
+ 2ALA O 16 1.217 1.015 1.238
+ 3NME N 17 1.204 1.174 1.395
+ 3NME H 18 1.200 1.275 1.398
+ 3NME CH3 19 1.188 1.089 1.516
+ 3NME HH31 20 1.083 1.086 1.543
+ 3NME HH32 21 1.233 0.990 1.511
+ 3NME HH33 22 1.241 1.141 1.596
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000
+ 22
+ 1ACE HH31 1 1.532 1.520 1.209
+ 1ACE CH3 2 1.478 1.493 1.300
+ 1ACE HH32 3 1.465 1.586 1.356
+ 1ACE HH33 4 1.548 1.426 1.350
+ 1ACE C 5 1.352 1.423 1.279
+ 1ACE O 6 1.252 1.461 1.340
+ 2ALA N 7 1.351 1.326 1.190
+ 2ALA H 8 1.442 1.293 1.160
+ 2ALA CA 9 1.232 1.244 1.160
+ 2ALA HA 10 1.146 1.310 1.151
+ 2ALA CB 11 1.241 1.190 1.016
+ 2ALA HB1 12 1.333 1.132 1.008
+ 2ALA HB2 13 1.160 1.123 0.986
+ 2ALA HB3 14 1.242 1.280 0.955
+ 2ALA C 15 1.203 1.138 1.270
+ 2ALA O 16 1.161 1.021 1.240
+ 3NME N 17 1.230 1.171 1.396
+ 3NME H 18 1.257 1.266 1.417
+ 3NME CH3 19 1.217 1.090 1.512
+ 3NME HH31 20 1.144 1.011 1.493
+ 3NME HH32 21 1.307 1.029 1.526
+ 3NME HH33 22 1.212 1.146 1.605
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000
+ 22
+ 1ACE HH31 1 1.439 1.582 1.175
+ 1ACE CH3 2 1.474 1.516 1.254
+ 1ACE HH32 3 1.480 1.585 1.338
+ 1ACE HH33 4 1.569 1.465 1.242
+ 1ACE C 5 1.364 1.419 1.280
+ 1ACE O 6 1.277 1.446 1.367
+ 2ALA N 7 1.358 1.323 1.194
+ 2ALA H 8 1.443 1.313 1.140
+ 2ALA CA 9 1.235 1.243 1.164
+ 2ALA HA 10 1.150 1.310 1.170
+ 2ALA CB 11 1.240 1.197 1.019
+ 2ALA HB1 12 1.316 1.119 1.016
+ 2ALA HB2 13 1.145 1.157 0.982
+ 2ALA HB3 14 1.279 1.276 0.955
+ 2ALA C 15 1.201 1.137 1.272
+ 2ALA O 16 1.172 1.021 1.232
+ 3NME N 17 1.218 1.166 1.402
+ 3NME H 18 1.240 1.259 1.434
+ 3NME CH3 19 1.186 1.086 1.518
+ 3NME HH31 20 1.225 0.984 1.527
+ 3NME HH32 21 1.193 1.134 1.616
+ 3NME HH33 22 1.081 1.058 1.509
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000
+ 22
+ 1ACE HH31 1 1.549 1.508 1.196
+ 1ACE CH3 2 1.500 1.486 1.290
+ 1ACE HH32 3 1.487 1.571 1.357
+ 1ACE HH33 4 1.563 1.415 1.343
+ 1ACE C 5 1.362 1.425 1.270
+ 1ACE O 6 1.265 1.465 1.340
+ 2ALA N 7 1.349 1.324 1.182
+ 2ALA H 8 1.432 1.287 1.138
+ 2ALA CA 9 1.221 1.249 1.168
+ 2ALA HA 10 1.138 1.318 1.184
+ 2ALA CB 11 1.201 1.194 1.025
+ 2ALA HB1 12 1.276 1.117 1.005
+ 2ALA HB2 13 1.096 1.165 1.014
+ 2ALA HB3 14 1.229 1.265 0.947
+ 2ALA C 15 1.217 1.141 1.275
+ 2ALA O 16 1.234 1.024 1.243
+ 3NME N 17 1.183 1.174 1.400
+ 3NME H 18 1.184 1.274 1.412
+ 3NME CH3 19 1.187 1.078 1.509
+ 3NME HH31 20 1.248 0.990 1.490
+ 3NME HH32 21 1.220 1.120 1.604
+ 3NME HH33 22 1.088 1.035 1.527
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000
+ 22
+ 1ACE HH31 1 1.449 1.585 1.168
+ 1ACE CH3 2 1.479 1.518 1.248
+ 1ACE HH32 3 1.523 1.577 1.328
+ 1ACE HH33 4 1.565 1.461 1.213
+ 1ACE C 5 1.364 1.422 1.284
+ 1ACE O 6 1.305 1.438 1.389
+ 2ALA N 7 1.347 1.326 1.187
+ 2ALA H 8 1.423 1.328 1.122
+ 2ALA CA 9 1.226 1.241 1.162
+ 2ALA HA 10 1.139 1.308 1.162
+ 2ALA CB 11 1.236 1.193 1.023
+ 2ALA HB1 12 1.314 1.117 1.012
+ 2ALA HB2 13 1.137 1.167 0.986
+ 2ALA HB3 14 1.273 1.278 0.966
+ 2ALA C 15 1.195 1.133 1.268
+ 2ALA O 16 1.173 1.016 1.239
+ 3NME N 17 1.204 1.175 1.393
+ 3NME H 18 1.211 1.275 1.403
+ 3NME CH3 19 1.188 1.090 1.513
+ 3NME HH31 20 1.089 1.044 1.509
+ 3NME HH32 21 1.267 1.014 1.509
+ 3NME HH33 22 1.189 1.145 1.607
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000
+ 22
+ 1ACE HH31 1 1.517 1.511 1.181
+ 1ACE CH3 2 1.490 1.488 1.284
+ 1ACE HH32 3 1.482 1.582 1.339
+ 1ACE HH33 4 1.569 1.421 1.316
+ 1ACE C 5 1.359 1.414 1.282
+ 1ACE O 6 1.272 1.447 1.358
+ 2ALA N 7 1.351 1.320 1.186
+ 2ALA H 8 1.434 1.297 1.133
+ 2ALA CA 9 1.220 1.251 1.159
+ 2ALA HA 10 1.139 1.323 1.167
+ 2ALA CB 11 1.220 1.194 1.018
+ 2ALA HB1 12 1.298 1.120 1.003
+ 2ALA HB2 13 1.120 1.158 0.994
+ 2ALA HB3 14 1.224 1.286 0.960
+ 2ALA C 15 1.201 1.139 1.270
+ 2ALA O 16 1.190 1.022 1.239
+ 3NME N 17 1.203 1.178 1.393
+ 3NME H 18 1.207 1.277 1.409
+ 3NME CH3 19 1.211 1.102 1.515
+ 3NME HH31 20 1.111 1.064 1.534
+ 3NME HH32 21 1.275 1.017 1.492
+ 3NME HH33 22 1.264 1.151 1.597
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000
+ 22
+ 1ACE HH31 1 1.483 1.590 1.185
+ 1ACE CH3 2 1.505 1.501 1.245
+ 1ACE HH32 3 1.538 1.533 1.344
+ 1ACE HH33 4 1.580 1.430 1.209
+ 1ACE C 5 1.379 1.418 1.267
+ 1ACE O 6 1.298 1.443 1.349
+ 2ALA N 7 1.360 1.320 1.187
+ 2ALA H 8 1.426 1.297 1.114
+ 2ALA CA 9 1.224 1.253 1.180
+ 2ALA HA 10 1.147 1.326 1.205
+ 2ALA CB 11 1.174 1.215 1.037
+ 2ALA HB1 12 1.245 1.152 0.983
+ 2ALA HB2 13 1.084 1.154 1.032
+ 2ALA HB3 14 1.153 1.311 0.992
+ 2ALA C 15 1.212 1.141 1.280
+ 2ALA O 16 1.219 1.022 1.244
+ 3NME N 17 1.191 1.176 1.408
+ 3NME H 18 1.207 1.275 1.423
+ 3NME CH3 19 1.162 1.068 1.509
+ 3NME HH31 20 1.229 0.982 1.503
+ 3NME HH32 21 1.162 1.109 1.610
+ 3NME HH33 22 1.056 1.044 1.499
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000
+ 22
+ 1ACE HH31 1 1.576 1.425 1.169
+ 1ACE CH3 2 1.523 1.455 1.260
+ 1ACE HH32 3 1.547 1.556 1.294
+ 1ACE HH33 4 1.566 1.393 1.338
+ 1ACE C 5 1.385 1.422 1.255
+ 1ACE O 6 1.308 1.499 1.305
+ 2ALA N 7 1.346 1.311 1.189
+ 2ALA H 8 1.419 1.248 1.159
+ 2ALA CA 9 1.210 1.260 1.193
+ 2ALA HA 10 1.139 1.326 1.242
+ 2ALA CB 11 1.152 1.252 1.051
+ 2ALA HB1 12 1.230 1.210 0.987
+ 2ALA HB2 13 1.066 1.185 1.052
+ 2ALA HB3 14 1.127 1.354 1.024
+ 2ALA C 15 1.206 1.136 1.282
+ 2ALA O 16 1.195 1.023 1.229
+ 3NME N 17 1.210 1.152 1.420
+ 3NME H 18 1.221 1.243 1.463
+ 3NME CH3 19 1.185 1.048 1.518
+ 3NME HH31 20 1.195 0.948 1.475
+ 3NME HH32 21 1.261 1.070 1.593
+ 3NME HH33 22 1.088 1.064 1.565
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000
+ 22
+ 1ACE HH31 1 1.515 1.474 1.040
+ 1ACE CH3 2 1.535 1.461 1.147
+ 1ACE HH32 3 1.561 1.560 1.184
+ 1ACE HH33 4 1.612 1.386 1.165
+ 1ACE C 5 1.406 1.430 1.217
+ 1ACE O 6 1.361 1.502 1.307
+ 2ALA N 7 1.345 1.316 1.190
+ 2ALA H 8 1.384 1.254 1.121
+ 2ALA CA 9 1.217 1.277 1.242
+ 2ALA HA 10 1.187 1.348 1.319
+ 2ALA CB 11 1.111 1.278 1.134
+ 2ALA HB1 12 1.129 1.198 1.062
+ 2ALA HB2 13 1.018 1.269 1.189
+ 2ALA HB3 14 1.121 1.372 1.079
+ 2ALA C 15 1.217 1.133 1.309
+ 2ALA O 16 1.293 1.044 1.265
+ 3NME N 17 1.132 1.116 1.408
+ 3NME H 18 1.076 1.195 1.437
+ 3NME CH3 19 1.112 1.003 1.490
+ 3NME HH31 20 1.156 0.910 1.456
+ 3NME HH32 21 1.153 1.026 1.588
+ 3NME HH33 22 1.005 0.985 1.500
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000
+ 22
+ 1ACE HH31 1 1.536 1.485 1.135
+ 1ACE CH3 2 1.521 1.460 1.240
+ 1ACE HH32 3 1.528 1.557 1.289
+ 1ACE HH33 4 1.602 1.397 1.276
+ 1ACE C 5 1.385 1.401 1.261
+ 1ACE O 6 1.341 1.416 1.373
+ 2ALA N 7 1.322 1.332 1.167
+ 2ALA H 8 1.364 1.316 1.076
+ 2ALA CA 9 1.190 1.273 1.177
+ 2ALA HA 10 1.125 1.352 1.216
+ 2ALA CB 11 1.134 1.230 1.038
+ 2ALA HB1 12 1.167 1.128 1.016
+ 2ALA HB2 13 1.026 1.238 1.046
+ 2ALA HB3 14 1.174 1.287 0.953
+ 2ALA C 15 1.183 1.157 1.283
+ 2ALA O 16 1.111 1.061 1.259
+ 3NME N 17 1.264 1.157 1.396
+ 3NME H 18 1.320 1.241 1.405
+ 3NME CH3 19 1.264 1.070 1.510
+ 3NME HH31 20 1.163 1.057 1.548
+ 3NME HH32 21 1.311 0.974 1.487
+ 3NME HH33 22 1.326 1.109 1.592
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000
+ 22
+ 1ACE HH31 1 1.607 1.359 1.178
+ 1ACE CH3 2 1.535 1.442 1.176
+ 1ACE HH32 3 1.521 1.470 1.072
+ 1ACE HH33 4 1.569 1.533 1.224
+ 1ACE C 5 1.402 1.412 1.242
+ 1ACE O 6 1.368 1.454 1.350
+ 2ALA N 7 1.319 1.332 1.177
+ 2ALA H 8 1.363 1.279 1.103
+ 2ALA CA 9 1.194 1.289 1.231
+ 2ALA HA 10 1.153 1.355 1.308
+ 2ALA CB 11 1.092 1.300 1.113
+ 2ALA HB1 12 1.137 1.243 1.032
+ 2ALA HB2 13 1.001 1.243 1.131
+ 2ALA HB3 14 1.070 1.405 1.095
+ 2ALA C 15 1.198 1.143 1.290
+ 2ALA O 16 1.237 1.057 1.213
+ 3NME N 17 1.171 1.126 1.422
+ 3NME H 18 1.164 1.213 1.472
+ 3NME CH3 19 1.200 1.009 1.496
+ 3NME HH31 20 1.118 0.938 1.493
+ 3NME HH32 21 1.284 0.953 1.454
+ 3NME HH33 22 1.230 1.031 1.598
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
+ 22
+ 1ACE HH31 1 1.491 1.569 1.138
+ 1ACE CH3 2 1.511 1.462 1.134
+ 1ACE HH32 3 1.614 1.449 1.166
+ 1ACE HH33 4 1.495 1.444 1.028
+ 1ACE C 5 1.416 1.394 1.229
+ 1ACE O 6 1.445 1.392 1.345
+ 2ALA N 7 1.299 1.357 1.181
+ 2ALA H 8 1.278 1.358 1.082
+ 2ALA CA 9 1.196 1.301 1.267
+ 2ALA HA 10 1.185 1.364 1.355
+ 2ALA CB 11 1.063 1.319 1.182
+ 2ALA HB1 12 1.057 1.248 1.100
+ 2ALA HB2 13 0.976 1.288 1.240
+ 2ALA HB3 14 1.037 1.423 1.161
+ 2ALA C 15 1.226 1.161 1.304
+ 2ALA O 16 1.317 1.094 1.258
+ 3NME N 17 1.135 1.110 1.387
+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..afbfb8beb4a19b775d2ad01e90e801e1df8e510d
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
@@ -0,0 +1,10310 @@
+#! FIELDS phi2 psi2 ves1.bias der_phi2 der_psi2
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+#! SET min_psi2 -pi
+#! SET max_psi2 pi
+#! SET nbins_psi2 101
+#! SET periodic_psi2 false
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diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7cf4dd1af318a9336a1a266d981a6e497061e360
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference
@@ -0,0 +1,1210 @@
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.000000 0.000000 0
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+ 3 4 0.385404 0.729680 47
+ 4 4 0.161758 0.345700 48
+ 5 4 -0.801357 -1.887844 49
+ 6 4 0.604234 1.616981 50
+ 7 4 0.285433 0.313946 51
+ 8 4 -0.925462 -1.993854 52
+ 9 4 0.553894 1.552494 53
+ 10 4 0.399117 0.355662 54
+ 0 5 1.589716 1.923589 55
+ 1 5 -1.139702 -1.245656 56
+ 2 5 -0.950044 -1.519412 57
+ 3 5 1.898773 2.465928 58
+ 4 5 -0.674521 -0.573571 59
+ 5 5 -1.528670 -2.628425 60
+ 6 5 2.034014 3.118759 61
+ 7 5 -0.395810 -0.673186 62
+ 8 5 -1.713855 -2.497655 63
+ 9 5 1.849600 2.720996 64
+ 10 5 -0.058119 -0.277150 65
+ 0 6 0.622489 0.223414 66
+ 1 6 -0.410446 0.223913 67
+ 2 6 -0.466481 -1.056241 68
+ 3 6 0.948404 1.199326 69
+ 4 6 -0.461384 -0.316993 70
+ 5 6 -0.566927 -1.077835 71
+ 6 6 1.061362 1.552757 72
+ 7 6 -0.574569 -0.982276 73
+ 8 6 -0.517331 -0.497255 74
+ 9 6 1.040418 1.248048 75
+ 10 6 -0.612711 -0.995059 76
+ 0 7 -0.959486 -1.406068 77
+ 1 7 0.824126 1.586381 78
+ 2 7 0.196565 -0.601315 79
+ 3 7 -0.753147 -0.119086 80
+ 4 7 0.278695 0.082737 81
+ 5 7 0.532108 0.179421 82
+ 6 7 -0.634794 -0.029417 83
+ 7 7 -0.132175 -0.676739 84
+ 8 7 0.746549 0.843608 85
+ 9 7 -0.447105 -0.174304 86
+ 10 7 -0.485559 -0.825488 87
+ 0 8 -0.971360 -0.907037 88
+ 1 8 0.907368 1.267266 89
+ 2 8 0.029268 -1.111194 90
+ 3 8 -0.693424 0.745444 91
+ 4 8 0.450626 -0.228665 92
+ 5 8 0.374528 -0.037280 93
+ 6 8 -0.795269 0.164175 94
+ 7 8 0.362154 -0.161471 95
+ 8 8 0.423885 0.117593 96
+ 9 8 -0.732559 -0.195718 97
+ 10 8 0.269847 0.263976 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.000000 0.000000 0
+ 1 0 -2.061360 -3.882348 1
+ 2 0 -0.586473 -0.463836 2
+ 3 0 2.240738 3.273076 3
+ 4 0 -1.299076 -2.144443 4
+ 5 0 -1.081017 -1.518657 5
+ 6 0 2.145814 3.270683 6
+ 7 0 -0.815556 -1.383607 7
+ 8 0 -1.346896 -2.105101 8
+ 9 0 1.874715 3.187909 9
+ 10 0 -0.351654 -0.902894 10
+ 0 1 1.652483 3.116117 11
+ 1 1 -1.513047 -3.032091 12
+ 2 1 -0.018871 0.621600 13
+ 3 1 1.168201 1.381129 14
+ 4 1 -0.823926 -1.179282 15
+ 5 1 -0.454618 -0.581296 16
+ 6 1 1.191606 1.657857 17
+ 7 1 -0.597871 -0.792108 18
+ 8 1 -0.612400 -1.109021 19
+ 9 1 1.038969 1.812017 20
+ 10 1 -0.347083 -0.693609 21
+ 0 2 -0.865100 -0.887183 22
+ 1 2 0.444432 0.126577 23
+ 2 2 1.030739 2.148312 24
+ 3 2 -1.655982 -2.979430 25
+ 4 2 0.685341 1.385169 26
+ 5 2 0.912331 1.228747 27
+ 6 2 -1.430111 -2.350574 28
+ 7 2 0.352880 0.982688 29
+ 8 2 1.039560 1.145294 30
+ 9 2 -1.206850 -1.744388 31
+ 10 2 -0.028387 0.179794 32
+ 0 3 -1.271848 -1.375688 33
+ 1 3 0.891054 0.747258 34
+ 2 3 0.917352 1.705534 35
+ 3 3 -1.923991 -3.012128 36
+ 4 3 1.156961 2.021180 37
+ 5 3 0.711779 0.662359 38
+ 6 3 -1.588145 -2.147839 39
+ 7 3 0.794450 1.498009 40
+ 8 3 0.817439 0.655954 41
+ 9 3 -1.355242 -1.666750 42
+ 10 3 0.361996 0.675560 43
+ 0 4 0.562824 1.270257 44
+ 1 4 -0.386606 -1.000954 45
+ 2 4 -0.282269 -0.350759 46
+ 3 4 0.426093 0.751604 47
+ 4 4 0.176593 0.295274 48
+ 5 4 -0.918117 -1.852198 49
+ 6 4 0.718191 1.629848 50
+ 7 4 0.281244 0.247733 51
+ 8 4 -1.038146 -1.939622 52
+ 9 4 0.666153 1.564225 53
+ 10 4 0.385283 0.274614 54
+ 0 5 1.683808 2.436544 55
+ 1 5 -1.200116 -1.683432 56
+ 2 5 -1.030074 -1.670309 57
+ 3 5 2.027111 3.053812 58
+ 4 5 -0.710046 -0.994248 59
+ 5 5 -1.668040 -2.782997 60
+ 6 5 2.217738 3.687528 61
+ 7 5 -0.468986 -1.054400 62
+ 8 5 -1.817770 -2.649092 63
+ 9 5 2.005618 3.253767 64
+ 10 5 -0.120002 -0.615061 65
+ 0 6 0.612851 0.535753 66
+ 1 6 -0.368195 -0.030186 67
+ 2 6 -0.544665 -1.170138 68
+ 3 6 1.015900 1.555868 69
+ 4 6 -0.469222 -0.531927 70
+ 5 6 -0.640302 -1.227299 71
+ 6 6 1.154306 1.897861 72
+ 7 6 -0.638630 -1.151122 73
+ 8 6 -0.535525 -0.681074 74
+ 9 6 1.099717 1.574110 75
+ 10 6 -0.668248 -1.112542 76
+ 0 7 -1.042428 -1.705963 77
+ 1 7 0.937883 1.847934 78
+ 2 7 0.116179 -0.526916 79
+ 3 7 -0.721999 -0.472815 80
+ 4 7 0.288227 0.364483 81
+ 5 7 0.499726 0.240675 82
+ 6 7 -0.605360 -0.369891 83
+ 7 7 -0.160216 -0.384542 84
+ 8 7 0.762032 0.885894 85
+ 9 7 -0.452013 -0.491274 86
+ 10 7 -0.491366 -0.537823 87
+ 0 8 -1.020411 -1.412824 88
+ 1 8 0.993849 1.685690 89
+ 2 8 -0.077857 -0.934854 90
+ 3 8 -0.599055 0.155896 91
+ 4 8 0.418209 0.158875 92
+ 5 8 0.352270 0.174206 93
+ 6 8 -0.752196 -0.407619 94
+ 7 8 0.342033 0.181068 95
+ 8 8 0.416145 0.354231 96
+ 9 8 -0.732293 -0.730159 97
+ 10 8 0.300513 0.545838 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.000000 0.000000 0
+ 1 0 -2.277420 -4.221962 1
+ 2 0 -0.597062 -0.692359 2
+ 3 0 2.397958 3.812936 3
+ 4 0 -1.406611 -2.374430 4
+ 5 0 -1.156973 -1.840584 5
+ 6 0 2.308540 3.773073 6
+ 7 0 -0.882580 -1.485796 7
+ 8 0 -1.460356 -2.481501 8
+ 9 0 2.048166 3.609226 9
+ 10 0 -0.404957 -0.884692 10
+ 0 1 1.826590 3.393546 11
+ 1 1 -1.685663 -3.239206 12
+ 2 1 0.031430 0.484139 13
+ 3 1 1.222792 1.714115 14
+ 4 1 -0.874890 -1.333569 15
+ 5 1 -0.486214 -0.770576 16
+ 6 1 1.269591 1.971460 17
+ 7 1 -0.626119 -0.880354 18
+ 8 1 -0.684179 -1.330185 19
+ 9 1 1.143476 2.084041 20
+ 10 1 -0.384055 -0.716808 21
+ 0 2 -0.900067 -1.214768 22
+ 1 2 0.436962 0.369733 23
+ 2 2 1.158133 2.304681 24
+ 3 2 -1.825322 -3.349388 25
+ 4 2 0.770189 1.533819 26
+ 5 2 0.967735 1.466373 27
+ 6 2 -1.556554 -2.694542 28
+ 7 2 0.420699 1.031071 29
+ 8 2 1.078418 1.428144 30
+ 9 2 -1.288944 -2.027792 31
+ 10 2 -0.011432 0.141163 32
+ 0 3 -1.334176 -1.895128 33
+ 1 3 0.916079 1.141308 34
+ 2 3 1.020158 1.945413 35
+ 3 3 -2.092550 -3.609577 36
+ 4 3 1.269570 2.283054 37
+ 5 3 0.742054 1.014533 38
+ 6 3 -1.700487 -2.711567 39
+ 7 3 0.877209 1.622040 40
+ 8 3 0.842921 1.072259 41
+ 9 3 -1.435023 -2.153052 42
+ 10 3 0.394452 0.686555 43
+ 0 4 0.628486 1.219448 44
+ 1 4 -0.443219 -0.952735 45
+ 2 4 -0.289009 -0.349667 46
+ 3 4 0.453227 0.697433 47
+ 4 4 0.194002 0.350680 48
+ 5 4 -1.011468 -1.851626 49
+ 6 4 0.802111 1.557386 50
+ 7 4 0.285178 0.320583 51
+ 8 4 -1.128350 -1.940187 52
+ 9 4 0.747220 1.476818 53
+ 10 4 0.383106 0.363509 54
+ 0 5 1.806677 2.912500 55
+ 1 5 -1.283746 -2.036418 56
+ 2 5 -1.117520 -1.904538 57
+ 3 5 2.184878 3.604783 58
+ 4 5 -0.761340 -1.222987 59
+ 5 5 -1.812318 -3.110827 60
+ 6 5 2.415480 4.195155 61
+ 7 5 -0.535412 -1.133244 62
+ 8 5 -1.939895 -3.039017 63
+ 9 5 2.172163 3.671068 64
+ 10 5 -0.163447 -0.554461 65
+ 0 6 0.642616 0.910496 66
+ 1 6 -0.364170 -0.327939 67
+ 2 6 -0.622857 -1.326584 68
+ 3 6 1.112636 1.983254 69
+ 4 6 -0.498502 -0.762023 70
+ 5 6 -0.720731 -1.444593 71
+ 6 6 1.269213 2.303367 72
+ 7 6 -0.704817 -1.300499 73
+ 8 6 -0.575758 -0.937854 74
+ 9 6 1.184146 1.944010 75
+ 10 6 -0.720804 -1.193807 76
+ 0 7 -1.128079 -1.898934 77
+ 1 7 1.041591 1.974965 78
+ 2 7 0.065576 -0.389844 79
+ 3 7 -0.721621 -0.718218 80
+ 4 7 0.301049 0.416441 81
+ 5 7 0.494306 0.445526 82
+ 6 7 -0.602765 -0.579410 83
+ 7 7 -0.186692 -0.424975 84
+ 8 7 0.797785 1.119569 85
+ 9 7 -0.469897 -0.630858 86
+ 10 7 -0.508662 -0.664328 87
+ 0 8 -1.110365 -1.919948 88
+ 1 8 1.100733 2.062697 89
+ 2 8 -0.138818 -0.687468 90
+ 3 8 -0.582856 -0.437066 91
+ 4 8 0.419285 0.428972 92
+ 5 8 0.369272 0.522296 93
+ 6 8 -0.773225 -0.962482 94
+ 7 8 0.340304 0.324741 95
+ 8 8 0.450844 0.763131 96
+ 9 8 -0.779712 -1.206487 97
+ 10 8 0.325771 0.553096 98
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a5b7352a1bd3b436ba001821425949434114b875
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference
@@ -0,0 +1,26 @@
+#! FIELDS time phi psi ves1.bias
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET min_psi -pi
+#! SET max_psi pi
+ 0.000000 -1.238 0.894 0.000
+ 1.000000 -1.484 1.048 0.000
+ 2.000000 -1.324 0.605 0.000
+ 3.000000 -1.334 0.681 9.366
+ 4.000000 -1.461 1.392 6.831
+ 5.000000 -1.220 0.787 13.134
+ 6.000000 -1.388 1.001 14.732
+ 7.000000 -1.548 1.345 15.132
+ 8.000000 -1.843 1.329 9.341
+ 9.000000 -2.242 2.606 -0.848
+ 10.000000 -1.148 0.535 15.227
+ 11.000000 -1.758 2.075 -1.701
+ 12.000000 -1.319 3.100 -6.851
+ 13.000000 -2.991 2.899 -0.885
+ 14.000000 -1.411 0.003 3.467
+ 15.000000 -2.599 2.668 2.844
+ 16.000000 -1.461 0.262 11.905
+ 17.000000 -1.379 1.158 29.036
+ 18.000000 -1.677 0.908 25.288
+ 19.000000 -1.524 1.262 29.578
+ 20.000000 -1.200 0.953 27.706
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config
new file mode 100644
index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..6c05757b9a77b316f3cf9af892dd3e1491331e13
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference
@@ -0,0 +1,10310 @@
+#! FIELDS phi2 psi2 ves1.fes
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+#! SET min_psi2 -pi
+#! SET max_psi2 pi
+#! SET nbins_psi2 101
+#! SET periodic_psi2 false
+ -3.141592654 -3.141592654 39.561068565
+ -3.078760801 -3.141592654 42.735764234
+ -3.015928947 -3.141592654 43.988087240
+ -2.953097094 -3.141592654 44.008818470
+ -2.890265241 -3.141592654 43.317225218
+ -2.827433388 -3.141592654 42.292186423
+ -2.764601535 -3.141592654 41.199118104
+ -2.701769682 -3.141592654 40.213115396
+ -2.638937829 -3.141592654 39.438698606
+ -2.576105976 -3.141592654 38.926522965
+ -2.513274123 -3.141592654 38.687385280
+ -2.450442270 -3.141592654 38.703835435
+ -2.387610417 -3.141592654 38.939676656
+ -2.324778564 -3.141592654 39.347615532
+ -2.261946711 -3.141592654 39.875301098
+ -2.199114858 -3.141592654 40.469971642
+ -2.136283004 -3.141592654 41.081908351
+ -2.073451151 -3.141592654 41.666876490
+ -2.010619298 -3.141592654 42.187717333
+ -1.947787445 -3.141592654 42.615237675
+ -1.884955592 -3.141592654 42.928528302
+ -1.822123739 -3.141592654 43.114828305
+ -1.759291886 -3.141592654 43.169038589
+ -1.696460033 -3.141592654 43.092975245
+ -1.633628180 -3.141592654 42.894441686
+ -1.570796327 -3.141592654 42.586187511
+ -1.507964474 -3.141592654 42.184811941
+ -1.445132621 -3.141592654 41.709660333
+ -1.382300768 -3.141592654 41.181753744
+ -1.319468915 -3.141592654 40.622783667
+ -1.256637061 -3.141592654 40.054196972
+ -1.193805208 -3.141592654 39.496389630
+ -1.130973355 -3.141592654 38.968022059
+ -1.068141502 -3.141592654 38.485463766
+ -1.005309649 -3.141592654 38.062370412
+ -0.942477796 -3.141592654 37.709392500
+ -0.879645943 -3.141592654 37.434011420
+ -0.816814090 -3.141592654 37.240495730
+ -0.753982237 -3.141592654 37.129968129
+ -0.691150384 -3.141592654 37.100571651
+ -0.628318531 -3.141592654 37.147722108
+ -0.565486678 -3.141592654 37.264432735
+ -0.502654825 -3.141592654 37.441696297
+ -0.439822972 -3.141592654 37.668909557
+ -0.376991118 -3.141592654 37.934325030
+ -0.314159265 -3.141592654 38.225515216
+ -0.251327412 -3.141592654 38.529835103
+ -0.188495559 -3.141592654 38.834869536
+ -0.125663706 -3.141592654 39.128853106
+ -0.062831853 -3.141592654 39.401051458
+ 0.000000000 -3.141592654 39.642094326
+ 0.062831853 -3.141592654 39.844252148
+ 0.125663706 -3.141592654 40.001649798
+ 0.188495559 -3.141592654 40.110412727
+ 0.251327412 -3.141592654 40.168742591
+ 0.314159265 -3.141592654 40.176921345
+ 0.376991118 -3.141592654 40.137244587
+ 0.439822972 -3.141592654 40.053886805
+ 0.502654825 -3.141592654 39.932702947
+ 0.565486678 -3.141592654 39.780972456
+ 0.628318531 -3.141592654 39.607093511
+ 0.691150384 -3.141592654 39.420236707
+ 0.753982237 -3.141592654 39.229968721
+ 0.816814090 -3.141592654 39.045857649
+ 0.879645943 -3.141592654 38.877072630
+ 0.942477796 -3.141592654 38.731991080
+ 1.005309649 -3.141592654 38.617827249
+ 1.068141502 -3.141592654 38.540295986
+ 1.130973355 -3.141592654 38.503325384
+ 1.193805208 -3.141592654 38.508831471
+ 1.256637061 -3.141592654 38.556567176
+ 1.319468915 -3.141592654 38.644056534
+ 1.382300768 -3.141592654 38.766623321
+ 1.445132621 -3.141592654 38.917521155
+ 1.507964474 -3.141592654 39.088169418
+ 1.570796327 -3.141592654 39.268496165
+ 1.633628180 -3.141592654 39.447385500
+ 1.696460033 -3.141592654 39.613222590
+ 1.759291886 -3.141592654 39.754524654
+ 1.822123739 -3.141592654 39.860640754
+ 1.884955592 -3.141592654 39.922497100
+ 1.947787445 -3.141592654 39.933357780
+ 2.010619298 -3.141592654 39.889563331
+ 2.073451151 -3.141592654 39.791201329
+ 2.136283004 -3.141592654 39.642654220
+ 2.199114858 -3.141592654 39.452959847
+ 2.261946711 -3.141592654 39.235909565
+ 2.324778564 -3.141592654 39.009797435
+ 2.387610417 -3.141592654 38.796721747
+ 2.450442270 -3.141592654 38.621326955
+ 2.513274123 -3.141592654 38.508860051
+ 2.576105976 -3.141592654 38.482400423
+ 2.638937829 -3.141592654 38.559106223
+ 2.701769682 -3.141592654 38.745303348
+ 2.764601535 -3.141592654 39.030225113
+ 2.827433388 -3.141592654 39.378191666
+ 2.890265241 -3.141592654 39.718998055
+ 2.953097094 -3.141592654 39.936258650
+ 3.015928947 -3.141592654 39.853433252
+ 3.078760801 -3.141592654 39.217236698
+ 3.141592654 -3.141592654 37.678109077
+
+ -3.141592654 -3.078760801 39.538128165
+ -3.078760801 -3.078760801 40.434351680
+ -3.015928947 -3.078760801 40.743265253
+ -2.953097094 -3.078760801 40.683010461
+ -2.890265241 -3.078760801 40.416292361
+ -2.827433388 -3.078760801 40.060622961
+ -2.764601535 -3.078760801 39.697162718
+ -2.701769682 -3.078760801 39.378300651
+ -2.638937829 -3.078760801 39.134103747
+ -2.576105976 -3.078760801 38.977756945
+ -2.513274123 -3.078760801 38.910105919
+ -2.450442270 -3.078760801 38.923406324
+ -2.387610417 -3.078760801 39.004374973
+ -2.324778564 -3.078760801 39.136630650
+ -2.261946711 -3.078760801 39.302604841
+ -2.199114858 -3.078760801 39.484995711
+ -2.136283004 -3.078760801 39.667831979
+ -2.073451151 -3.078760801 39.837207108
+ -2.010619298 -3.078760801 39.981738303
+ -1.947787445 -3.078760801 40.092799236
+ -1.884955592 -3.078760801 40.164570205
+ -1.822123739 -3.078760801 40.193944530
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diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/forces.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5c813f4b6347a0ff3e6b320db25d63fc130a7a32
--- /dev/null
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diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..8cf6b53d706454b3b3b4e2a79cf5d891c345eb83
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference
@@ -0,0 +1,1100 @@
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..035ea73deafbb0ab8b14cacbd7ae64ac620140f0
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference
@@ -0,0 +1,1110 @@
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
+ 1 0 0.000316 1
+ 2 0 0.000898 2
+ 3 0 0.000008 3
+ 4 0 0.003112 4
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+ 10 8 0.018950 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
+ 1 0 0.000123 1
+ 2 0 0.000367 2
+ 3 0 0.000000 3
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+ 5 0 0.001427 5
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
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+ 3 0 0.000021 3
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
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+ 10 8 0.004670 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
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+ 10 8 0.103970 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
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+ 8 3 0.014037 41
+ 9 3 0.068221 42
+ 10 3 0.142571 43
+ 0 4 0.000097 44
+ 1 4 0.019276 45
+ 2 4 0.161560 46
+ 3 4 0.286614 47
+ 4 4 0.157396 48
+ 5 4 0.011227 49
+ 6 4 0.006711 50
+ 7 4 0.002491 51
+ 8 4 0.003884 52
+ 9 4 0.000567 53
+ 10 4 0.049337 54
+ 0 5 0.004131 55
+ 1 5 0.011394 56
+ 2 5 0.015778 57
+ 3 5 0.016068 58
+ 4 5 0.012557 59
+ 5 5 0.007167 60
+ 6 5 0.002399 61
+ 7 5 0.000087 62
+ 8 5 0.000957 63
+ 9 5 0.004738 64
+ 10 5 0.010195 65
+ 0 6 0.016819 66
+ 1 6 0.003424 67
+ 2 6 0.029670 68
+ 3 6 0.092994 69
+ 4 6 0.036950 70
+ 5 6 0.002562 71
+ 6 6 0.030283 72
+ 7 6 0.004597 73
+ 8 6 0.014543 74
+ 9 6 0.023187 75
+ 10 6 0.001325 76
+ 0 7 0.023593 77
+ 1 7 0.064684 78
+ 2 7 0.088855 79
+ 3 7 0.090094 80
+ 4 7 0.070614 81
+ 5 7 0.040697 82
+ 6 7 0.013788 83
+ 7 7 0.000507 84
+ 8 7 0.005506 85
+ 9 7 0.027083 86
+ 10 7 0.057657 87
+ 0 8 0.172122 88
+ 1 8 0.279544 89
+ 2 8 0.141191 90
+ 3 8 0.060111 91
+ 4 8 0.087504 92
+ 5 8 0.179466 93
+ 6 8 0.154453 94
+ 7 8 0.012151 95
+ 8 8 0.067142 96
+ 9 8 0.209763 97
+ 10 8 0.165118 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
+ 1 0 0.009875 1
+ 2 0 0.061855 2
+ 3 0 0.067695 3
+ 4 0 0.001811 4
+ 5 0 0.072937 5
+ 6 0 0.181525 6
+ 7 0 0.087593 7
+ 8 0 0.000007 8
+ 9 0 0.049951 9
+ 10 0 0.053074 10
+ 0 1 0.044093 11
+ 1 1 0.099417 12
+ 2 1 0.080307 13
+ 3 1 0.018196 14
+ 4 1 0.006904 15
+ 5 1 0.080399 16
+ 6 1 0.140947 17
+ 7 1 0.099914 18
+ 8 1 0.018772 19
+ 9 1 0.006199 20
+ 10 1 0.061236 21
+ 0 2 0.143868 22
+ 1 2 0.189067 23
+ 2 2 0.030520 24
+ 3 2 0.011899 25
+ 4 2 0.043177 26
+ 5 2 0.021325 27
+ 6 2 0.010103 28
+ 7 2 0.028802 29
+ 8 2 0.062975 30
+ 9 2 0.025853 31
+ 10 2 0.018132 32
+ 0 3 0.025518 33
+ 1 3 0.038577 34
+ 2 3 0.011411 35
+ 3 3 0.000124 36
+ 4 3 0.006695 37
+ 5 3 0.009527 38
+ 6 3 0.009859 39
+ 7 3 0.012330 40
+ 8 3 0.011098 41
+ 9 3 0.001432 42
+ 10 3 0.007658 43
+ 0 4 0.036553 44
+ 1 4 0.028877 45
+ 2 4 0.001238 46
+ 3 4 0.033823 47
+ 4 4 0.015832 48
+ 5 4 0.003626 49
+ 6 4 0.025745 50
+ 7 4 0.003734 51
+ 8 4 0.016322 52
+ 9 4 0.036785 53
+ 10 4 0.002142 54
+ 0 5 0.053209 55
+ 1 5 0.078785 56
+ 2 5 0.021585 57
+ 3 5 0.000566 58
+ 4 5 0.014258 59
+ 5 5 0.017683 60
+ 6 5 0.017111 61
+ 7 5 0.022987 62
+ 8 5 0.023164 63
+ 9 5 0.003749 64
+ 10 5 0.014297 65
+ 0 6 0.006029 66
+ 1 6 0.042938 67
+ 2 6 0.109956 68
+ 3 6 0.082457 69
+ 4 6 0.000065 70
+ 5 6 0.123296 71
+ 6 6 0.278115 72
+ 7 6 0.149602 73
+ 8 6 0.002336 74
+ 9 6 0.054257 75
+ 10 6 0.090960 76
+ 0 7 0.017997 77
+ 1 7 0.066659 78
+ 2 7 0.104371 79
+ 3 7 0.055108 80
+ 4 7 0.000829 81
+ 5 7 0.112470 82
+ 6 7 0.233426 83
+ 7 7 0.137599 84
+ 8 7 0.007409 85
+ 9 7 0.031657 86
+ 10 7 0.083895 87
+ 0 8 0.096269 88
+ 1 8 0.129357 89
+ 2 8 0.023364 90
+ 3 8 0.006214 91
+ 4 8 0.028316 92
+ 5 8 0.016967 93
+ 6 8 0.009853 94
+ 7 8 0.022700 95
+ 8 8 0.042098 96
+ 9 8 0.015028 97
+ 10 8 0.014248 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
+ 1 0 0.000676 1
+ 2 0 0.002400 2
+ 3 0 0.000124 3
+ 4 0 0.005291 4
+ 5 0 0.011032 5
+ 6 0 0.000322 6
+ 7 0 0.014655 7
+ 8 0 0.024531 8
+ 9 0 0.000371 9
+ 10 0 0.028610 10
+ 0 1 0.000475 11
+ 1 1 0.000013 12
+ 2 1 0.001211 13
+ 3 1 0.000983 14
+ 4 1 0.000590 15
+ 5 1 0.004603 16
+ 6 1 0.001188 17
+ 7 1 0.002868 18
+ 8 1 0.009551 19
+ 9 1 0.001131 20
+ 10 1 0.006883 21
+ 0 2 0.000770 22
+ 1 2 0.001840 23
+ 2 2 0.000782 24
+ 3 2 0.000552 25
+ 4 2 0.005833 26
+ 5 2 0.004702 27
+ 6 2 0.000304 28
+ 7 2 0.012188 29
+ 8 2 0.011368 30
+ 9 2 0.000208 31
+ 10 2 0.020706 32
+ 0 3 0.000521 33
+ 1 3 0.000069 34
+ 2 3 0.003496 35
+ 3 3 0.001443 36
+ 4 3 0.003496 37
+ 5 3 0.014325 38
+ 6 3 0.001972 39
+ 7 3 0.012575 40
+ 8 3 0.030581 41
+ 9 3 0.001949 42
+ 10 3 0.027292 43
+ 0 4 0.004798 44
+ 1 4 0.003585 45
+ 2 4 0.000365 46
+ 3 4 0.006215 47
+ 4 4 0.003439 48
+ 5 4 0.000377 49
+ 6 4 0.005781 50
+ 7 4 0.003126 51
+ 8 4 0.000326 52
+ 9 4 0.005029 53
+ 10 4 0.002731 54
+ 0 5 0.000439 55
+ 1 5 0.002100 56
+ 2 5 0.002155 57
+ 3 5 0.000144 58
+ 4 5 0.009072 59
+ 5 5 0.011245 60
+ 6 5 0.000015 61
+ 7 5 0.021288 62
+ 8 5 0.026058 63
+ 9 5 0.000001 64
+ 10 5 0.038432 65
+ 0 6 0.006858 66
+ 1 6 0.002806 67
+ 2 6 0.003351 68
+ 3 6 0.010448 69
+ 4 6 0.000326 70
+ 5 6 0.009682 71
+ 6 6 0.010762 72
+ 7 6 0.000392 73
+ 8 6 0.017871 74
+ 9 6 0.009715 75
+ 10 6 0.003432 76
+ 0 7 0.008372 77
+ 1 7 0.008785 78
+ 2 7 0.000006 79
+ 3 7 0.009579 80
+ 4 7 0.014019 81
+ 5 7 0.001119 82
+ 6 7 0.008162 83
+ 7 7 0.020160 84
+ 8 7 0.004134 85
+ 9 7 0.006861 86
+ 10 7 0.026970 87
+ 0 8 0.001513 88
+ 1 8 0.000032 89
+ 2 8 0.004024 90
+ 3 8 0.003163 91
+ 4 8 0.002056 92
+ 5 8 0.015358 93
+ 6 8 0.003844 94
+ 7 8 0.009774 95
+ 8 8 0.031922 96
+ 9 8 0.003666 97
+ 10 8 0.023304 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.hessian index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+#! SET diagonal_matrix 1
+ 0 0 0.000000 0
+ 1 0 0.000802 1
+ 2 0 0.002260 2
+ 3 0 0.000013 3
+ 4 0 0.007838 4
+ 5 0 0.008014 5
+ 6 0 0.001139 6
+ 7 0 0.023739 7
+ 8 0 0.011659 8
+ 9 0 0.007584 9
+ 10 0 0.045614 10
+ 0 1 0.000729 11
+ 1 1 0.001411 12
+ 2 1 0.000259 13
+ 3 1 0.001123 14
+ 4 1 0.004624 15
+ 5 1 0.001302 16
+ 6 1 0.002483 17
+ 7 1 0.010213 18
+ 8 1 0.001943 19
+ 9 1 0.006103 20
+ 10 1 0.017141 21
+ 0 2 0.001360 22
+ 1 2 0.000065 23
+ 2 2 0.002560 24
+ 3 2 0.001616 25
+ 4 2 0.001791 26
+ 5 2 0.007640 27
+ 6 2 0.000273 28
+ 7 2 0.009458 29
+ 8 2 0.010955 30
+ 9 2 0.000691 31
+ 10 2 0.021702 32
+ 0 3 0.000537 33
+ 1 3 0.002335 34
+ 2 3 0.001667 35
+ 3 3 0.000949 36
+ 4 3 0.011809 37
+ 5 3 0.006699 38
+ 6 3 0.003836 39
+ 7 3 0.030375 40
+ 8 3 0.009840 41
+ 9 3 0.013579 42
+ 10 3 0.054630 43
+ 0 4 0.007587 44
+ 1 4 0.004556 45
+ 2 4 0.001458 46
+ 3 4 0.010239 47
+ 4 4 0.002653 48
+ 5 4 0.002841 49
+ 6 4 0.009363 50
+ 7 4 0.001149 51
+ 8 4 0.003906 52
+ 9 4 0.007553 53
+ 10 4 0.000304 54
+ 0 5 0.001614 55
+ 1 5 0.000002 56
+ 2 5 0.004564 57
+ 3 5 0.001837 58
+ 4 5 0.004798 59
+ 5 5 0.014076 60
+ 6 5 0.000084 61
+ 7 5 0.021389 62
+ 8 5 0.020243 63
+ 9 5 0.002644 64
+ 10 5 0.046811 65
+ 0 6 0.008207 66
+ 1 6 0.008099 67
+ 2 6 0.000042 68
+ 3 6 0.011617 69
+ 4 6 0.013330 70
+ 5 6 0.000051 71
+ 6 6 0.015432 72
+ 7 6 0.020436 73
+ 8 6 0.000110 74
+ 9 6 0.022880 75
+ 10 6 0.028033 76
+ 0 7 0.016401 77
+ 1 7 0.006989 78
+ 2 7 0.006790 79
+ 3 7 0.021542 80
+ 4 7 0.000719 81
+ 5 7 0.016339 82
+ 6 7 0.015283 83
+ 7 7 0.001245 84
+ 8 7 0.022964 85
+ 9 7 0.006346 86
+ 10 7 0.008528 87
+ 0 8 0.000205 88
+ 1 8 0.001636 89
+ 2 8 0.001849 90
+ 3 8 0.000416 91
+ 4 8 0.010051 92
+ 5 8 0.007063 93
+ 6 8 0.002590 94
+ 7 8 0.027326 95
+ 8 8 0.010335 96
+ 9 8 0.010936 97
+ 10 8 0.050304 98
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ba7ecdda003ab7271a74ff39792396f7a3b800a7
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat
@@ -0,0 +1,54 @@
+# vim:ft=plumed
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+psi: TORSION ATOMS=7,9,15,17 NOPBC
+phi2: COMBINE ARG=phi PERIODIC=NO
+psi2: COMBINE ARG=psi PERIODIC=NO
+
+bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED
+bf2: BF_LEGENDRE ORDER=8 MINIMUM=-pi MAXIMUM=pi SCALED
+td1: TD_WELLTEMPERED BIASFACTOR=10
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi2,psi2
+ BASIS_FUNCTIONS=bf1,bf2
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100,100
+ TARGET_DISTRIBUTION=td1
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ COEFFS_FILE=coeffs.data
+ COEFFS_OUTPUT=1
+ COEFFS_FMT=%12.6f
+ GRADIENT_FILE=gradient.data
+ GRADIENT_OUTPUT=1
+ GRADIENT_FMT=%12.6f
+ HESSIAN_FILE=hessian.data
+ HESSIAN_OUTPUT=1
+ HESSIAN_FMT=%12.6f
+ FES_OUTPUT=10
+ BIAS_OUTPUT=10
+ TARGETDIST_STRIDE=1
+ TARGETDIST_OUTPUT=10
+ TARGETDIST_AVERAGES_OUTPUT=1
+ TARGETDIST_AVERAGES_FMT=%12.6f
+... OPT_AVERAGED_SGD
+
+PRINT ...
+ STRIDE=500
+ ARG=phi,psi,ves1.bias
+ FILE=colvar.data FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5082382f928dc6487eef2786f577a862559ec572
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference
@@ -0,0 +1,1210 @@
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.500000 0
+ 1 0 0.000000 1
+ 2 0 0.000112 2
+ 3 0 0.000000 3
+ 4 0 0.000500 4
+ 5 0 0.000000 5
+ 6 0 0.001261 6
+ 7 0 0.000000 7
+ 8 0 0.002471 8
+ 9 0 0.000000 9
+ 10 0 0.004188 10
+ 0 1 0.000000 11
+ 1 1 -0.000000 12
+ 2 1 0.000000 13
+ 3 1 -0.000000 14
+ 4 1 -0.000000 15
+ 5 1 0.000000 16
+ 6 1 -0.000000 17
+ 7 1 0.000000 18
+ 8 1 0.000000 19
+ 9 1 0.000000 20
+ 10 1 -0.000000 21
+ 0 2 0.000112 22
+ 1 2 0.000000 23
+ 2 2 0.000000 24
+ 3 2 0.000000 25
+ 4 2 0.000000 26
+ 5 2 0.000000 27
+ 6 2 0.000000 28
+ 7 2 0.000000 29
+ 8 2 0.000001 30
+ 9 2 -0.000000 31
+ 10 2 0.000001 32
+ 0 3 -0.000000 33
+ 1 3 -0.000000 34
+ 2 3 0.000000 35
+ 3 3 -0.000000 36
+ 4 3 -0.000000 37
+ 5 3 0.000000 38
+ 6 3 -0.000000 39
+ 7 3 0.000000 40
+ 8 3 -0.000000 41
+ 9 3 -0.000000 42
+ 10 3 0.000000 43
+ 0 4 0.000500 44
+ 1 4 -0.000000 45
+ 2 4 0.000000 46
+ 3 4 -0.000000 47
+ 4 4 0.000000 48
+ 5 4 -0.000000 49
+ 6 4 0.000001 50
+ 7 4 0.000000 51
+ 8 4 0.000002 52
+ 9 4 -0.000000 53
+ 10 4 0.000004 54
+ 0 5 0.000000 55
+ 1 5 -0.000000 56
+ 2 5 0.000000 57
+ 3 5 0.000000 58
+ 4 5 -0.000000 59
+ 5 5 -0.000000 60
+ 6 5 0.000000 61
+ 7 5 -0.000000 62
+ 8 5 0.000000 63
+ 9 5 -0.000000 64
+ 10 5 0.000000 65
+ 0 6 0.001261 66
+ 1 6 0.000000 67
+ 2 6 0.000000 68
+ 3 6 0.000000 69
+ 4 6 0.000001 70
+ 5 6 -0.000000 71
+ 6 6 0.000003 72
+ 7 6 0.000000 73
+ 8 6 0.000006 74
+ 9 6 -0.000000 75
+ 10 6 0.000011 76
+ 0 7 0.000000 77
+ 1 7 -0.000000 78
+ 2 7 0.000000 79
+ 3 7 -0.000000 80
+ 4 7 0.000000 81
+ 5 7 0.000000 82
+ 6 7 0.000000 83
+ 7 7 0.000000 84
+ 8 7 -0.000000 85
+ 9 7 -0.000000 86
+ 10 7 0.000000 87
+ 0 8 0.002471 88
+ 1 8 0.000000 89
+ 2 8 0.000001 90
+ 3 8 0.000000 91
+ 4 8 0.000002 92
+ 5 8 0.000000 93
+ 6 8 0.000006 94
+ 7 8 0.000000 95
+ 8 8 0.000012 96
+ 9 8 0.000000 97
+ 10 8 0.000021 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.500000 0
+ 1 0 0.000000 1
+ 2 0 0.000112 2
+ 3 0 0.000000 3
+ 4 0 0.000500 4
+ 5 0 0.000000 5
+ 6 0 0.001261 6
+ 7 0 0.000000 7
+ 8 0 0.002471 8
+ 9 0 0.000000 9
+ 10 0 0.004188 10
+ 0 1 0.000000 11
+ 1 1 -0.000000 12
+ 2 1 0.000000 13
+ 3 1 -0.000000 14
+ 4 1 -0.000000 15
+ 5 1 0.000000 16
+ 6 1 -0.000000 17
+ 7 1 0.000000 18
+ 8 1 0.000000 19
+ 9 1 0.000000 20
+ 10 1 -0.000000 21
+ 0 2 0.000112 22
+ 1 2 0.000000 23
+ 2 2 0.000000 24
+ 3 2 0.000000 25
+ 4 2 0.000000 26
+ 5 2 0.000000 27
+ 6 2 0.000000 28
+ 7 2 0.000000 29
+ 8 2 0.000001 30
+ 9 2 -0.000000 31
+ 10 2 0.000001 32
+ 0 3 -0.000000 33
+ 1 3 -0.000000 34
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+ 3 3 -0.000000 36
+ 4 3 -0.000000 37
+ 5 3 0.000000 38
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+ 9 3 -0.000000 42
+ 10 3 0.000000 43
+ 0 4 0.000500 44
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+ 3 4 -0.000000 47
+ 4 4 0.000000 48
+ 5 4 -0.000000 49
+ 6 4 0.000001 50
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+ 9 4 -0.000000 53
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+ 0 5 0.000000 55
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+ 8 5 0.000000 63
+ 9 5 -0.000000 64
+ 10 5 0.000000 65
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+ 1 6 0.000000 67
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+ 5 6 -0.000000 71
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+ 0 7 0.000000 77
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+ 3 7 -0.000000 80
+ 4 7 0.000000 81
+ 5 7 0.000000 82
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+ 8 7 -0.000000 85
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+ 0 8 0.002471 88
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+ 2 8 0.000001 90
+ 3 8 0.000000 91
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+ 5 8 0.000000 93
+ 6 8 0.000006 94
+ 7 8 0.000000 95
+ 8 8 0.000012 96
+ 9 8 0.000000 97
+ 10 8 0.000021 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.500000 0
+ 1 0 -0.004410 1
+ 2 0 -0.002765 2
+ 3 0 0.006888 3
+ 4 0 -0.002432 4
+ 5 0 -0.004131 5
+ 6 0 0.007615 6
+ 7 0 -0.001190 7
+ 8 0 -0.002678 8
+ 9 0 0.005683 9
+ 10 0 0.004278 10
+ 0 1 0.002851 11
+ 1 1 -0.002118 12
+ 2 1 -0.001337 13
+ 3 1 0.003270 14
+ 4 1 -0.001435 15
+ 5 1 -0.001908 16
+ 6 1 0.003036 17
+ 7 1 -0.000651 18
+ 8 1 -0.002336 19
+ 9 1 0.002714 20
+ 10 1 -0.000034 21
+ 0 2 -0.004917 22
+ 1 2 0.003685 23
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+ 3 2 -0.005819 25
+ 4 2 0.002416 26
+ 5 2 0.003550 27
+ 6 2 -0.005392 28
+ 7 2 0.000908 29
+ 8 2 0.004410 30
+ 9 2 -0.004808 31
+ 10 2 -0.000288 32
+ 0 3 -0.005434 33
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+ 5 3 0.003702 38
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+ 8 8 0.003320 96
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
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+ 9 7 -0.008802 86
+ 10 7 -0.005483 87
+ 0 8 -0.015945 88
+ 1 8 0.015998 89
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+ 6 8 -0.015852 94
+ 7 8 0.006982 95
+ 8 8 0.008273 96
+ 9 8 -0.013743 97
+ 10 8 0.004730 98
+#!-------------------
+
+
+#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 2
+#! SET ncoeffs_total 99
+#! SET shape_phi2 11
+#! SET shape_psi2 9
+ 0 0 0.500000 0
+ 1 0 -0.034343 1
+ 2 0 -0.011154 2
+ 3 0 0.039442 3
+ 4 0 -0.021403 4
+ 5 0 -0.018591 5
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+ 7 0 -0.013394 7
+ 8 0 -0.019417 8
+ 9 0 0.030554 9
+ 10 0 -0.002368 10
+ 0 1 0.026836 11
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+ 3 1 0.021032 14
+ 4 1 -0.013558 15
+ 5 1 -0.008580 16
+ 6 1 0.020211 17
+ 7 1 -0.009343 18
+ 8 1 -0.010435 19
+ 9 1 0.017012 20
+ 10 1 -0.005317 21
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+ 10 3 0.006728 43
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+ 3 5 0.035314 58
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+ 10 5 -0.004083 65
+ 0 6 0.013912 66
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+ 4 6 -0.009313 70
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+ 6 6 0.018184 72
+ 7 6 -0.009945 73
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+ 9 6 0.017005 75
+ 10 6 -0.010027 76
+ 0 7 -0.017924 77
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+ 2 7 0.003851 79
+ 3 7 -0.014603 80
+ 4 7 0.005868 81
+ 5 7 0.009169 82
+ 6 7 -0.012525 83
+ 7 7 -0.000473 84
+ 8 7 0.011952 85
+ 9 7 -0.009377 86
+ 10 7 -0.005418 87
+ 0 8 -0.017246 88
+ 1 8 0.017660 89
+ 2 8 0.001909 90
+ 3 8 -0.015257 91
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+ 6 8 -0.015995 94
+ 7 8 0.007115 95
+ 8 8 0.008471 96
+ 9 8 -0.014333 97
+ 10 8 0.005427 98
+#!-------------------
+
+
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b3efe7d21d4d12f872aeaf5ff6acf2e55c8b7e3b
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference
@@ -0,0 +1,10310 @@
+#! FIELDS phi2 psi2 targetdist
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+#! SET min_psi2 -pi
+#! SET max_psi2 pi
+#! SET nbins_psi2 101
+#! SET periodic_psi2 false
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diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2d3979ac63cb432b69aa8563b09dc46f977c3ecd
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference
@@ -0,0 +1,10310 @@
+#! FIELDS phi2 psi2 log_targetdist
+#! SET min_phi2 -pi
+#! SET max_phi2 pi
+#! SET nbins_phi2 101
+#! SET periodic_phi2 false
+#! SET min_psi2 -pi
+#! SET max_psi2 pi
+#! SET nbins_psi2 101
+#! SET periodic_psi2 false
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+ -0.314159265 3.141592654 1.664956949
+ -0.251327412 3.141592654 1.672491191
+ -0.188495559 3.141592654 1.674085452
+ -0.125663706 3.141592654 1.670424473
+ -0.062831853 3.141592654 1.662300518
+ 0.000000000 3.141592654 1.650579023
+ 0.062831853 3.141592654 1.636164617
+ 0.125663706 3.141592654 1.619968422
+ 0.188495559 3.141592654 1.602877449
+ 0.251327412 3.141592654 1.585726793
+ 0.314159265 3.141592654 1.569275253
+ 0.376991118 3.141592654 1.554184876
+ 0.439822972 3.141592654 1.541004811
+ 0.502654825 3.141592654 1.530159728
+ 0.565486678 3.141592654 1.521942955
+ 0.628318531 3.141592654 1.516514347
+ 0.691150384 3.141592654 1.513902772
+ 0.753982237 3.141592654 1.514013001
+ 0.816814090 3.141592654 1.516636669
+ 0.879645943 3.141592654 1.521466849
+ 0.942477796 3.141592654 1.528115712
+ 1.005309649 3.141592654 1.536134642
+ 1.068141502 3.141592654 1.545036095
+ 1.130973355 3.141592654 1.554316459
+ 1.193805208 3.141592654 1.563479085
+ 1.256637061 3.141592654 1.572056671
+ 1.319468915 3.141592654 1.579632155
+ 1.382300768 3.141592654 1.585857286
+ 1.445132621 3.141592654 1.590468089
+ 1.507964474 3.141592654 1.593296498
+ 1.570796327 3.141592654 1.594277516
+ 1.633628180 3.141592654 1.593451391
+ 1.696460033 3.141592654 1.590960427
+ 1.759291886 3.141592654 1.587040250
+ 1.822123739 3.141592654 1.582005555
+ 1.884955592 3.141592654 1.576230602
+ 1.947787445 3.141592654 1.570125028
+ 2.010619298 3.141592654 1.564105874
+ 2.073451151 3.141592654 1.558567079
+ 2.136283004 3.141592654 1.553848123
+ 2.199114858 3.141592654 1.550203932
+ 2.261946711 3.141592654 1.547778707
+ 2.324778564 3.141592654 1.546586831
+ 2.387610417 3.141592654 1.546504668
+ 2.450442270 3.141592654 1.547277676
+ 2.513274123 3.141592654 1.548548003
+ 2.576105976 3.141592654 1.549908463
+ 2.638937829 3.141592654 1.550989645
+ 2.701769682 3.141592654 1.551587760
+ 2.764601535 3.141592654 1.551841787
+ 2.827433388 3.141592654 1.552469489
+ 2.890265241 3.141592654 1.555072925
+ 2.953097094 3.141592654 1.562525225
+ 3.015928947 3.141592654 1.579451617
+ 3.078760801 3.141592654 1.612818932
+ 3.141592654 3.141592654 1.672649205
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro
@@ -0,0 +1,525 @@
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000
+ 22
+ 1ACE HH31 1 1.474 1.585 1.200
+ 1ACE CH3 2 1.483 1.508 1.277
+ 1ACE HH32 3 1.476 1.561 1.372
+ 1ACE HH33 4 1.578 1.455 1.278
+ 1ACE C 5 1.353 1.428 1.279
+ 1ACE O 6 1.263 1.449 1.357
+ 2ALA N 7 1.343 1.328 1.191
+ 2ALA H 8 1.415 1.321 1.120
+ 2ALA CA 9 1.233 1.239 1.159
+ 2ALA HA 10 1.144 1.302 1.155
+ 2ALA CB 11 1.244 1.182 1.013
+ 2ALA HB1 12 1.341 1.136 0.992
+ 2ALA HB2 13 1.159 1.117 0.994
+ 2ALA HB3 14 1.242 1.265 0.942
+ 2ALA C 15 1.207 1.140 1.271
+ 2ALA O 16 1.214 1.017 1.241
+ 3NME N 17 1.191 1.177 1.398
+ 3NME H 18 1.192 1.275 1.421
+ 3NME CH3 19 1.189 1.086 1.518
+ 3NME HH31 20 1.170 0.983 1.487
+ 3NME HH32 21 1.283 1.087 1.574
+ 3NME HH33 22 1.108 1.127 1.578
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000
+ 22
+ 1ACE HH31 1 1.480 1.571 1.214
+ 1ACE CH3 2 1.481 1.493 1.289
+ 1ACE HH32 3 1.502 1.528 1.390
+ 1ACE HH33 4 1.551 1.417 1.255
+ 1ACE C 5 1.344 1.432 1.275
+ 1ACE O 6 1.250 1.462 1.345
+ 2ALA N 7 1.342 1.327 1.193
+ 2ALA H 8 1.430 1.313 1.144
+ 2ALA CA 9 1.233 1.244 1.166
+ 2ALA HA 10 1.144 1.307 1.173
+ 2ALA CB 11 1.240 1.189 1.017
+ 2ALA HB1 12 1.327 1.124 1.000
+ 2ALA HB2 13 1.150 1.128 1.005
+ 2ALA HB3 14 1.251 1.267 0.941
+ 2ALA C 15 1.221 1.133 1.271
+ 2ALA O 16 1.217 1.015 1.238
+ 3NME N 17 1.204 1.174 1.395
+ 3NME H 18 1.200 1.275 1.398
+ 3NME CH3 19 1.188 1.089 1.516
+ 3NME HH31 20 1.083 1.086 1.543
+ 3NME HH32 21 1.233 0.990 1.511
+ 3NME HH33 22 1.241 1.141 1.596
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000
+ 22
+ 1ACE HH31 1 1.532 1.520 1.209
+ 1ACE CH3 2 1.478 1.493 1.300
+ 1ACE HH32 3 1.465 1.586 1.356
+ 1ACE HH33 4 1.548 1.426 1.350
+ 1ACE C 5 1.352 1.423 1.279
+ 1ACE O 6 1.252 1.461 1.340
+ 2ALA N 7 1.351 1.326 1.190
+ 2ALA H 8 1.442 1.293 1.160
+ 2ALA CA 9 1.232 1.244 1.160
+ 2ALA HA 10 1.146 1.310 1.151
+ 2ALA CB 11 1.241 1.190 1.016
+ 2ALA HB1 12 1.333 1.132 1.008
+ 2ALA HB2 13 1.160 1.123 0.986
+ 2ALA HB3 14 1.242 1.280 0.955
+ 2ALA C 15 1.203 1.138 1.270
+ 2ALA O 16 1.161 1.021 1.240
+ 3NME N 17 1.230 1.171 1.396
+ 3NME H 18 1.257 1.266 1.417
+ 3NME CH3 19 1.217 1.090 1.512
+ 3NME HH31 20 1.144 1.011 1.493
+ 3NME HH32 21 1.307 1.029 1.526
+ 3NME HH33 22 1.212 1.146 1.605
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000
+ 22
+ 1ACE HH31 1 1.439 1.582 1.175
+ 1ACE CH3 2 1.474 1.516 1.254
+ 1ACE HH32 3 1.480 1.585 1.338
+ 1ACE HH33 4 1.569 1.465 1.242
+ 1ACE C 5 1.364 1.419 1.280
+ 1ACE O 6 1.277 1.446 1.367
+ 2ALA N 7 1.358 1.323 1.194
+ 2ALA H 8 1.443 1.313 1.140
+ 2ALA CA 9 1.235 1.243 1.164
+ 2ALA HA 10 1.150 1.310 1.170
+ 2ALA CB 11 1.240 1.197 1.019
+ 2ALA HB1 12 1.316 1.119 1.016
+ 2ALA HB2 13 1.145 1.157 0.982
+ 2ALA HB3 14 1.279 1.276 0.955
+ 2ALA C 15 1.201 1.137 1.272
+ 2ALA O 16 1.172 1.021 1.232
+ 3NME N 17 1.218 1.166 1.402
+ 3NME H 18 1.240 1.259 1.434
+ 3NME CH3 19 1.186 1.086 1.518
+ 3NME HH31 20 1.225 0.984 1.527
+ 3NME HH32 21 1.193 1.134 1.616
+ 3NME HH33 22 1.081 1.058 1.509
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000
+ 22
+ 1ACE HH31 1 1.549 1.508 1.196
+ 1ACE CH3 2 1.500 1.486 1.290
+ 1ACE HH32 3 1.487 1.571 1.357
+ 1ACE HH33 4 1.563 1.415 1.343
+ 1ACE C 5 1.362 1.425 1.270
+ 1ACE O 6 1.265 1.465 1.340
+ 2ALA N 7 1.349 1.324 1.182
+ 2ALA H 8 1.432 1.287 1.138
+ 2ALA CA 9 1.221 1.249 1.168
+ 2ALA HA 10 1.138 1.318 1.184
+ 2ALA CB 11 1.201 1.194 1.025
+ 2ALA HB1 12 1.276 1.117 1.005
+ 2ALA HB2 13 1.096 1.165 1.014
+ 2ALA HB3 14 1.229 1.265 0.947
+ 2ALA C 15 1.217 1.141 1.275
+ 2ALA O 16 1.234 1.024 1.243
+ 3NME N 17 1.183 1.174 1.400
+ 3NME H 18 1.184 1.274 1.412
+ 3NME CH3 19 1.187 1.078 1.509
+ 3NME HH31 20 1.248 0.990 1.490
+ 3NME HH32 21 1.220 1.120 1.604
+ 3NME HH33 22 1.088 1.035 1.527
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000
+ 22
+ 1ACE HH31 1 1.449 1.585 1.168
+ 1ACE CH3 2 1.479 1.518 1.248
+ 1ACE HH32 3 1.523 1.577 1.328
+ 1ACE HH33 4 1.565 1.461 1.213
+ 1ACE C 5 1.364 1.422 1.284
+ 1ACE O 6 1.305 1.438 1.389
+ 2ALA N 7 1.347 1.326 1.187
+ 2ALA H 8 1.423 1.328 1.122
+ 2ALA CA 9 1.226 1.241 1.162
+ 2ALA HA 10 1.139 1.308 1.162
+ 2ALA CB 11 1.236 1.193 1.023
+ 2ALA HB1 12 1.314 1.117 1.012
+ 2ALA HB2 13 1.137 1.167 0.986
+ 2ALA HB3 14 1.273 1.278 0.966
+ 2ALA C 15 1.195 1.133 1.268
+ 2ALA O 16 1.173 1.016 1.239
+ 3NME N 17 1.204 1.175 1.393
+ 3NME H 18 1.211 1.275 1.403
+ 3NME CH3 19 1.188 1.090 1.513
+ 3NME HH31 20 1.089 1.044 1.509
+ 3NME HH32 21 1.267 1.014 1.509
+ 3NME HH33 22 1.189 1.145 1.607
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000
+ 22
+ 1ACE HH31 1 1.517 1.511 1.181
+ 1ACE CH3 2 1.490 1.488 1.284
+ 1ACE HH32 3 1.482 1.582 1.339
+ 1ACE HH33 4 1.569 1.421 1.316
+ 1ACE C 5 1.359 1.414 1.282
+ 1ACE O 6 1.272 1.447 1.358
+ 2ALA N 7 1.351 1.320 1.186
+ 2ALA H 8 1.434 1.297 1.133
+ 2ALA CA 9 1.220 1.251 1.159
+ 2ALA HA 10 1.139 1.323 1.167
+ 2ALA CB 11 1.220 1.194 1.018
+ 2ALA HB1 12 1.298 1.120 1.003
+ 2ALA HB2 13 1.120 1.158 0.994
+ 2ALA HB3 14 1.224 1.286 0.960
+ 2ALA C 15 1.201 1.139 1.270
+ 2ALA O 16 1.190 1.022 1.239
+ 3NME N 17 1.203 1.178 1.393
+ 3NME H 18 1.207 1.277 1.409
+ 3NME CH3 19 1.211 1.102 1.515
+ 3NME HH31 20 1.111 1.064 1.534
+ 3NME HH32 21 1.275 1.017 1.492
+ 3NME HH33 22 1.264 1.151 1.597
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000
+ 22
+ 1ACE HH31 1 1.483 1.590 1.185
+ 1ACE CH3 2 1.505 1.501 1.245
+ 1ACE HH32 3 1.538 1.533 1.344
+ 1ACE HH33 4 1.580 1.430 1.209
+ 1ACE C 5 1.379 1.418 1.267
+ 1ACE O 6 1.298 1.443 1.349
+ 2ALA N 7 1.360 1.320 1.187
+ 2ALA H 8 1.426 1.297 1.114
+ 2ALA CA 9 1.224 1.253 1.180
+ 2ALA HA 10 1.147 1.326 1.205
+ 2ALA CB 11 1.174 1.215 1.037
+ 2ALA HB1 12 1.245 1.152 0.983
+ 2ALA HB2 13 1.084 1.154 1.032
+ 2ALA HB3 14 1.153 1.311 0.992
+ 2ALA C 15 1.212 1.141 1.280
+ 2ALA O 16 1.219 1.022 1.244
+ 3NME N 17 1.191 1.176 1.408
+ 3NME H 18 1.207 1.275 1.423
+ 3NME CH3 19 1.162 1.068 1.509
+ 3NME HH31 20 1.229 0.982 1.503
+ 3NME HH32 21 1.162 1.109 1.610
+ 3NME HH33 22 1.056 1.044 1.499
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000
+ 22
+ 1ACE HH31 1 1.576 1.425 1.169
+ 1ACE CH3 2 1.523 1.455 1.260
+ 1ACE HH32 3 1.547 1.556 1.294
+ 1ACE HH33 4 1.566 1.393 1.338
+ 1ACE C 5 1.385 1.422 1.255
+ 1ACE O 6 1.308 1.499 1.305
+ 2ALA N 7 1.346 1.311 1.189
+ 2ALA H 8 1.419 1.248 1.159
+ 2ALA CA 9 1.210 1.260 1.193
+ 2ALA HA 10 1.139 1.326 1.242
+ 2ALA CB 11 1.152 1.252 1.051
+ 2ALA HB1 12 1.230 1.210 0.987
+ 2ALA HB2 13 1.066 1.185 1.052
+ 2ALA HB3 14 1.127 1.354 1.024
+ 2ALA C 15 1.206 1.136 1.282
+ 2ALA O 16 1.195 1.023 1.229
+ 3NME N 17 1.210 1.152 1.420
+ 3NME H 18 1.221 1.243 1.463
+ 3NME CH3 19 1.185 1.048 1.518
+ 3NME HH31 20 1.195 0.948 1.475
+ 3NME HH32 21 1.261 1.070 1.593
+ 3NME HH33 22 1.088 1.064 1.565
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000
+ 22
+ 1ACE HH31 1 1.515 1.474 1.040
+ 1ACE CH3 2 1.535 1.461 1.147
+ 1ACE HH32 3 1.561 1.560 1.184
+ 1ACE HH33 4 1.612 1.386 1.165
+ 1ACE C 5 1.406 1.430 1.217
+ 1ACE O 6 1.361 1.502 1.307
+ 2ALA N 7 1.345 1.316 1.190
+ 2ALA H 8 1.384 1.254 1.121
+ 2ALA CA 9 1.217 1.277 1.242
+ 2ALA HA 10 1.187 1.348 1.319
+ 2ALA CB 11 1.111 1.278 1.134
+ 2ALA HB1 12 1.129 1.198 1.062
+ 2ALA HB2 13 1.018 1.269 1.189
+ 2ALA HB3 14 1.121 1.372 1.079
+ 2ALA C 15 1.217 1.133 1.309
+ 2ALA O 16 1.293 1.044 1.265
+ 3NME N 17 1.132 1.116 1.408
+ 3NME H 18 1.076 1.195 1.437
+ 3NME CH3 19 1.112 1.003 1.490
+ 3NME HH31 20 1.156 0.910 1.456
+ 3NME HH32 21 1.153 1.026 1.588
+ 3NME HH33 22 1.005 0.985 1.500
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000
+ 22
+ 1ACE HH31 1 1.536 1.485 1.135
+ 1ACE CH3 2 1.521 1.460 1.240
+ 1ACE HH32 3 1.528 1.557 1.289
+ 1ACE HH33 4 1.602 1.397 1.276
+ 1ACE C 5 1.385 1.401 1.261
+ 1ACE O 6 1.341 1.416 1.373
+ 2ALA N 7 1.322 1.332 1.167
+ 2ALA H 8 1.364 1.316 1.076
+ 2ALA CA 9 1.190 1.273 1.177
+ 2ALA HA 10 1.125 1.352 1.216
+ 2ALA CB 11 1.134 1.230 1.038
+ 2ALA HB1 12 1.167 1.128 1.016
+ 2ALA HB2 13 1.026 1.238 1.046
+ 2ALA HB3 14 1.174 1.287 0.953
+ 2ALA C 15 1.183 1.157 1.283
+ 2ALA O 16 1.111 1.061 1.259
+ 3NME N 17 1.264 1.157 1.396
+ 3NME H 18 1.320 1.241 1.405
+ 3NME CH3 19 1.264 1.070 1.510
+ 3NME HH31 20 1.163 1.057 1.548
+ 3NME HH32 21 1.311 0.974 1.487
+ 3NME HH33 22 1.326 1.109 1.592
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000
+ 22
+ 1ACE HH31 1 1.607 1.359 1.178
+ 1ACE CH3 2 1.535 1.442 1.176
+ 1ACE HH32 3 1.521 1.470 1.072
+ 1ACE HH33 4 1.569 1.533 1.224
+ 1ACE C 5 1.402 1.412 1.242
+ 1ACE O 6 1.368 1.454 1.350
+ 2ALA N 7 1.319 1.332 1.177
+ 2ALA H 8 1.363 1.279 1.103
+ 2ALA CA 9 1.194 1.289 1.231
+ 2ALA HA 10 1.153 1.355 1.308
+ 2ALA CB 11 1.092 1.300 1.113
+ 2ALA HB1 12 1.137 1.243 1.032
+ 2ALA HB2 13 1.001 1.243 1.131
+ 2ALA HB3 14 1.070 1.405 1.095
+ 2ALA C 15 1.198 1.143 1.290
+ 2ALA O 16 1.237 1.057 1.213
+ 3NME N 17 1.171 1.126 1.422
+ 3NME H 18 1.164 1.213 1.472
+ 3NME CH3 19 1.200 1.009 1.496
+ 3NME HH31 20 1.118 0.938 1.493
+ 3NME HH32 21 1.284 0.953 1.454
+ 3NME HH33 22 1.230 1.031 1.598
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
+ 22
+ 1ACE HH31 1 1.491 1.569 1.138
+ 1ACE CH3 2 1.511 1.462 1.134
+ 1ACE HH32 3 1.614 1.449 1.166
+ 1ACE HH33 4 1.495 1.444 1.028
+ 1ACE C 5 1.416 1.394 1.229
+ 1ACE O 6 1.445 1.392 1.345
+ 2ALA N 7 1.299 1.357 1.181
+ 2ALA H 8 1.278 1.358 1.082
+ 2ALA CA 9 1.196 1.301 1.267
+ 2ALA HA 10 1.185 1.364 1.355
+ 2ALA CB 11 1.063 1.319 1.182
+ 2ALA HB1 12 1.057 1.248 1.100
+ 2ALA HB2 13 0.976 1.288 1.240
+ 2ALA HB3 14 1.037 1.423 1.161
+ 2ALA C 15 1.226 1.161 1.304
+ 2ALA O 16 1.317 1.094 1.258
+ 3NME N 17 1.135 1.110 1.387
+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/colvar.data.reference
index 24869d91636ba87e3d954f0c6db840485c041ab8..0868bd70a74816e46e9734d1187832eaab412d32 100644
--- a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/colvar.data.reference
+++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/colvar.data.reference
@@ -1,24 +1,24 @@
-#! FIELDS time phi ves1.bias o1.gradrms o1.gradmax
+#! FIELDS time phi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
- 0.000000 -1.238 0.000 0.000 0.000
- 1.000000 -1.484 0.000 0.000 0.000
- 2.000000 -1.324 0.000 0.637 0.970
- 3.000000 -1.334 4.716 0.637 0.970
- 4.000000 -1.461 4.403 0.659 0.983
- 5.000000 -1.220 6.371 0.659 0.983
- 6.000000 -1.388 7.123 0.649 0.961
- 7.000000 -1.548 7.766 0.649 0.961
- 8.000000 -1.843 1.066 0.599 0.981
- 9.000000 -2.242 -3.365 0.599 0.981
- 10.000000 -1.148 8.387 0.439 0.847
- 11.000000 -1.758 5.325 0.439 0.847
- 12.000000 -1.319 12.218 0.523 0.975
- 13.000000 -2.991 -1.208 0.523 0.975
- 14.000000 -1.411 14.007 0.475 0.814
- 15.000000 -2.599 -0.724 0.475 0.814
- 16.000000 -1.461 15.304 0.451 0.755
- 17.000000 -1.379 17.133 0.451 0.755
- 18.000000 -1.677 11.559 0.598 0.988
- 19.000000 -1.524 17.994 0.598 0.988
- 20.000000 -1.200 15.348 0.585 0.965
+ 0.000000 -1.238 0.000
+ 1.000000 -1.484 0.000
+ 2.000000 -1.324 0.000
+ 3.000000 -1.334 4.716
+ 4.000000 -1.461 4.403
+ 5.000000 -1.220 6.371
+ 6.000000 -1.388 7.123
+ 7.000000 -1.548 7.766
+ 8.000000 -1.843 1.066
+ 9.000000 -2.242 -3.365
+ 10.000000 -1.148 8.387
+ 11.000000 -1.758 5.325
+ 12.000000 -1.319 12.218
+ 13.000000 -2.991 -1.208
+ 14.000000 -1.411 14.007
+ 15.000000 -2.599 -0.724
+ 16.000000 -1.461 15.304
+ 17.000000 -1.379 17.133
+ 18.000000 -1.677 11.559
+ 19.000000 -1.524 17.994
+ 20.000000 -1.200 15.348
diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/plumed.dat
index 83edb9d941b08f710ad4be36dda41772530b40f4..8c91d9c00a5f93e0e219a5a0793771dae4926f1d 100644
--- a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/plumed.dat
+++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/plumed.dat
@@ -35,7 +35,7 @@ OPT_AVERAGED_SGD ...
PRINT ...
STRIDE=500
- ARG=phi,ves1.bias,o1.*
+ ARG=phi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/colvar.data.reference
index 0c1a8c5a0caae6b9ccb5a7d835816229b1ea175c..d138bff4a5d7dd914a4f5b4f905513a5ff160750 100644
--- a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/colvar.data.reference
+++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/colvar.data.reference
@@ -1,24 +1,24 @@
-#! FIELDS time phi ves1.bias o1.gradrms o1.gradmax
+#! FIELDS time phi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
- 0.000000 -1.238 0.000 0.000 0.000
- 1.000000 -1.484 0.000 0.000 0.000
- 2.000000 -1.324 0.000 0.637 0.970
- 3.000000 -1.334 4.716 0.637 0.970
- 4.000000 -1.461 4.403 0.659 0.983
- 5.000000 -1.220 8.417 0.659 0.983
- 6.000000 -1.388 9.566 0.649 0.961
- 7.000000 -1.548 11.484 0.649 0.961
- 8.000000 -1.843 1.350 0.599 0.981
- 9.000000 -2.242 -4.484 0.599 0.981
- 10.000000 -1.148 11.426 0.439 0.847
- 11.000000 -1.758 8.505 0.439 0.847
- 12.000000 -1.319 17.398 0.523 0.975
- 13.000000 -2.991 -2.357 0.523 0.975
- 14.000000 -1.411 21.113 0.475 0.814
- 15.000000 -2.599 -0.596 0.475 0.814
- 16.000000 -1.461 23.344 0.451 0.755
- 17.000000 -1.379 25.813 0.451 0.755
- 18.000000 -1.677 17.779 0.598 0.988
- 19.000000 -1.524 28.684 0.598 0.988
- 20.000000 -1.200 22.933 0.585 0.965
+ 0.000000 -1.238 0.000
+ 1.000000 -1.484 0.000
+ 2.000000 -1.324 0.000
+ 3.000000 -1.334 4.716
+ 4.000000 -1.461 4.403
+ 5.000000 -1.220 8.417
+ 6.000000 -1.388 9.566
+ 7.000000 -1.548 11.484
+ 8.000000 -1.843 1.350
+ 9.000000 -2.242 -4.484
+ 10.000000 -1.148 11.426
+ 11.000000 -1.758 8.505
+ 12.000000 -1.319 17.398
+ 13.000000 -2.991 -2.357
+ 14.000000 -1.411 21.113
+ 15.000000 -2.599 -0.596
+ 16.000000 -1.461 23.344
+ 17.000000 -1.379 25.813
+ 18.000000 -1.677 17.779
+ 19.000000 -1.524 28.684
+ 20.000000 -1.200 22.933
diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/plumed.dat
index 6feca1ee99a05d0e445fc737abedeca22fe92ac0..0c309e09f2f9b11a64d8737f614d94a66d9b7c4f 100644
--- a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/plumed.dat
+++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/plumed.dat
@@ -35,7 +35,7 @@ OPT_AVERAGED_SGD ...
PRINT ...
STRIDE=500
- ARG=phi,ves1.bias,o1.*
+ ARG=phi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
diff --git a/regtest/ves/rt-opt-averaged-sgd-maskfile/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-maskfile/colvar.data.reference
index 7ccf565f61c8f645c5f4051f9685a51a6f63ce85..05a9c05c7776a6612c1a2645cf531e3a15de4e0b 100644
--- a/regtest/ves/rt-opt-averaged-sgd-maskfile/colvar.data.reference
+++ b/regtest/ves/rt-opt-averaged-sgd-maskfile/colvar.data.reference
@@ -1,24 +1,24 @@
-#! FIELDS time phi ves1.bias o1.gradrms o1.gradmax
+#! FIELDS time phi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
- 0.000000 -1.238 0.000 0.000 0.000
- 1.000000 -1.484 0.000 0.000 0.000
- 2.000000 -1.324 0.000 0.637 0.970
- 3.000000 -1.334 3.269 0.637 0.970
- 4.000000 -1.461 3.220 0.659 0.983
- 5.000000 -1.220 4.325 0.659 0.983
- 6.000000 -1.388 5.057 0.649 0.961
- 7.000000 -1.548 6.027 0.649 0.961
- 8.000000 -1.843 1.879 0.599 0.981
- 9.000000 -2.242 -1.819 0.599 0.981
- 10.000000 -1.148 5.786 0.439 0.847
- 11.000000 -1.758 5.171 0.439 0.847
- 12.000000 -1.319 8.648 0.523 0.975
- 13.000000 -2.991 1.784 0.523 0.975
- 14.000000 -1.411 10.083 0.475 0.814
- 15.000000 -2.599 1.350 0.475 0.814
- 16.000000 -1.461 11.032 0.451 0.755
- 17.000000 -1.379 11.862 0.451 0.755
- 18.000000 -1.677 9.170 0.598 0.988
- 19.000000 -1.524 12.659 0.598 0.988
- 20.000000 -1.200 10.287 0.585 0.965
+ 0.000000 -1.238 0.000
+ 1.000000 -1.484 0.000
+ 2.000000 -1.324 0.000
+ 3.000000 -1.334 3.269
+ 4.000000 -1.461 3.220
+ 5.000000 -1.220 4.325
+ 6.000000 -1.388 5.057
+ 7.000000 -1.548 6.027
+ 8.000000 -1.843 1.879
+ 9.000000 -2.242 -1.819
+ 10.000000 -1.148 5.786
+ 11.000000 -1.758 5.171
+ 12.000000 -1.319 8.648
+ 13.000000 -2.991 1.784
+ 14.000000 -1.411 10.083
+ 15.000000 -2.599 1.350
+ 16.000000 -1.461 11.032
+ 17.000000 -1.379 11.862
+ 18.000000 -1.677 9.170
+ 19.000000 -1.524 12.659
+ 20.000000 -1.200 10.287
diff --git a/regtest/ves/rt-opt-averaged-sgd-maskfile/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-maskfile/plumed.dat
index 94944311103fb0f4c42e992ec300cf3587a21c99..a8b1210974008274163c3a2de475a15b0126e912 100644
--- a/regtest/ves/rt-opt-averaged-sgd-maskfile/plumed.dat
+++ b/regtest/ves/rt-opt-averaged-sgd-maskfile/plumed.dat
@@ -33,7 +33,7 @@ OPT_AVERAGED_SGD ...
PRINT ...
STRIDE=500
- ARG=phi,ves1.bias,o1.*
+ ARG=phi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/Makefile b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/bias.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/bias.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..55fc4b90e0bb8e0a74059ba4d1ad0bc14e44ef67
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/bias.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.bias der_phi
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 -1.962887340 -12.338802116
+ -3.078760801 -1.169414064 -12.715200498
+ -3.015928947 -0.391297555 -11.842670932
+ -2.953097094 0.293014687 -9.744489584
+ -2.890265241 0.810780738 -6.578621340
+ -2.827433388 1.103213002 -2.628636251
+ -2.764601535 1.132736781 1.718540218
+ -2.701769682 0.888479952 6.006285748
+ -2.638937829 0.389363553 9.750412598
+ -2.576105976 -0.315622008 12.485919949
+ -2.513274123 -1.150108758 13.813956198
+ -2.450442270 -2.015880754 13.444439030
+ -2.387610417 -2.800832289 11.230078693
+ -2.324778564 -3.388698586 7.188264732
+ -2.261946711 -3.669712459 1.508346390
+ -2.199114858 -3.551225879 -5.456835497
+ -2.136283004 -2.967309202 -13.214845369
+ -2.073451151 -1.886407100 -21.171200499
+ -2.010619298 -0.316284409 -28.677475468
+ -1.947787445 1.694275951 -35.085823711
+ -1.884955592 4.057277381 -39.805102330
+ -1.822123739 6.650758491 -42.353552663
+ -1.759291886 9.327116398 -42.403222481
+ -1.696460033 11.923851076 -39.811998967
+ -1.633628180 14.275849793 -34.640194909
+ -1.570796327 16.228180200 -27.149996573
+ -1.507964474 17.648302059 -17.787615275
+ -1.445132621 18.436646858 -7.149543685
+ -1.382300768 18.534648860 4.064242212
+ -1.319468915 17.929528507 15.106108250
+ -1.256637061 16.655410154 25.240764953
+ -1.193805208 14.790675170 33.804217774
+ -1.130973355 12.451779631 40.256530152
+ -1.068141502 9.784073053 44.223828351
+ -1.005309649 6.950413066 45.525955652
+ -0.942477796 4.118557135 44.187485578
+ -0.879645943 1.448409775 40.431307959
+ -0.816814090 -0.919796122 34.655567695
+ -0.753982237 -2.875401651 27.396218871
+ -0.691150384 -4.344509048 19.278719545
+ -0.628318531 -5.293907399 10.963319829
+ -0.565486678 -5.731488729 3.088904596
+ -0.502654825 -5.703221985 -3.779600964
+ -0.439822972 -5.287056426 -9.195669122
+ -0.376991118 -4.584390419 -12.863688798
+ -0.314159265 -3.709942861 -14.656970625
+ -0.251327412 -2.780984749 -14.620029905
+ -0.188495559 -1.906918090 -12.955414618
+ -0.125663706 -1.180127187 -9.996768596
+ -0.062831853 -0.668881003 -6.171056989
+ 0.000000000 -0.412850137 -1.953818247
+ 0.062831853 -0.421539575 2.178140178
+ 0.125663706 -0.675654705 5.792062628
+ 0.188495559 -1.131140428 8.538354992
+ 0.251327412 -1.725387947 10.179965544
+ 0.314159265 -2.384913757 10.609550868
+ 0.376991118 -3.033697597 9.853189732
+ 0.439822972 -3.601330342 8.060748792
+ 0.502654825 -4.030170819 5.484305244
+ 0.565486678 -4.280835606 2.447166697
+ 0.628318531 -4.335534258 -0.693110509
+ 0.691150384 -4.198993981 -3.583796504
+ 0.753982237 -3.896968936 -5.914139727
+ 0.816814090 -3.472574521 -7.446871847
+ 0.879645943 -2.980902025 -8.041001900
+ 0.942477796 -2.482532833 -7.663790383
+ 1.005309649 -2.036668522 -6.390943538
+ 1.068141502 -1.694615038 -4.395294320
+ 1.130973355 -1.494304801 -1.925415089
+ 1.193805208 -1.456416832 0.723380390
+ 1.256637061 -1.582475512 3.242441860
+ 1.319468915 -1.855092601 5.343983442
+ 1.382300768 -2.240287277 6.792439000
+ 1.445132621 -2.691599109 7.429676026
+ 1.507964474 -3.155521657 7.191454953
+ 1.570796327 -3.577648783 6.113468227
+ 1.633628180 -3.908855525 4.326406440
+ 1.696460033 -4.110837235 2.040661900
+ 1.759291886 -4.160404057 -0.477626840
+ 1.822123739 -4.052064683 -2.936575167
+ 1.884955592 -3.798619184 -5.051347997
+ 1.947787445 -3.429696029 -6.576207401
+ 2.010619298 -2.988390547 -7.332346000
+ 2.073451151 -2.526367898 -7.228480223
+ 2.136283004 -2.097961365 -6.271936183
+ 2.199114858 -1.753908884 -4.568960171
+ 2.261946711 -1.535415076 -2.314123056
+ 2.324778564 -1.469197662 0.230153754
+ 2.387610417 -1.564078476 2.761863469
+ 2.450442270 -1.809520038 4.972532009
+ 2.513274123 -2.176304947 6.581698361
+ 2.576105976 -2.619327928 7.369072046
+ 2.638937829 -3.082242736 7.200869631
+ 2.701769682 -3.503501849 6.047385643
+ 2.764601535 -3.823167726 3.989720592
+ 2.827433388 -3.989777340 1.214684827
+ 2.890265241 -3.966517945 -2.001887206
+ 2.953097094 -3.736025222 -5.321964767
+ 3.015928947 -3.303241013 -8.379756402
+ 3.078760801 -2.695955240 -10.820370974
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/coeffs.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/coeffs.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..478cffec045c1a8bfd01d84cb123d22f99f8168b
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/coeffs.data.reference
@@ -0,0 +1,231 @@
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.000000 0.000000 1
+ 2 0.000000 0.000000 2
+ 3 0.000000 0.000000 3
+ 4 0.000000 0.000000 4
+ 5 0.000000 0.000000 5
+ 6 0.000000 0.000000 6
+ 7 0.000000 0.000000 7
+ 8 0.000000 0.000000 8
+ 9 0.000000 0.000000 9
+ 10 0.000000 0.000000 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.219197 0.219197 1
+ 2 -0.970366 -0.970366 2
+ 3 -0.884094 -0.884094 3
+ 4 -0.421298 -0.421298 4
+ 5 -0.590820 -0.590820 5
+ 6 0.748809 0.748809 6
+ 7 0.576392 0.576392 7
+ 8 0.715341 0.715341 8
+ 9 0.786645 0.786645 9
+ 10 -0.381816 -0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.305152 0.391107 1
+ 2 -1.461895 -1.953423 2
+ 3 -1.350614 -1.817134 3
+ 4 -0.589608 -0.757918 4
+ 5 -0.834473 -1.078125 5
+ 6 1.174985 1.601160 6
+ 7 0.948813 1.321234 7
+ 8 1.024273 1.333206 8
+ 9 1.148264 1.509884 9
+ 10 -0.689625 -0.997434 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.421218 0.653351 1
+ 2 -1.946133 -2.914610 2
+ 3 -1.788707 -2.664892 3
+ 4 -0.812257 -1.257555 4
+ 5 -1.146186 -1.769612 5
+ 6 1.540202 2.270638 6
+ 7 1.220946 1.765213 7
+ 8 1.401662 2.156440 8
+ 9 1.564119 2.395830 9
+ 10 -0.857540 -1.193370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.448007 0.528372 1
+ 2 -2.433590 -3.895961 2
+ 3 -2.239120 -3.590362 3
+ 4 -0.861012 -1.007276 4
+ 5 -1.209573 -1.399733 5
+ 6 1.931358 3.104824 6
+ 7 1.535645 2.479741 7
+ 8 1.472935 1.686754 8
+ 9 1.639154 1.864258 9
+ 10 -1.086629 -1.773897 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441146 0.413704 1
+ 2 -2.895058 -4.740930 2
+ 3 -2.593087 -4.008954 3
+ 4 -0.858951 -0.850710 4
+ 5 -1.239599 -1.359702 5
+ 6 2.140456 2.976852 6
+ 7 1.611231 1.913575 7
+ 8 1.562246 1.919487 8
+ 9 1.789475 2.390761 9
+ 10 -1.071904 -1.013004 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441948 0.445955 1
+ 2 -3.365271 -5.716337 2
+ 3 -2.979506 -4.911603 3
+ 4 -0.867479 -0.910117 4
+ 5 -1.269466 -1.418805 5
+ 6 2.410784 3.762420 6
+ 7 1.766861 2.545012 7
+ 8 1.621663 1.918750 8
+ 9 1.870932 2.278215 9
+ 10 -1.136982 -1.462370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.383175 0.030542 1
+ 2 -3.758763 -6.119715 2
+ 3 -3.154779 -4.206413 3
+ 4 -0.874583 -0.917208 4
+ 5 -1.387569 -2.096189 5
+ 6 2.602191 3.750634 6
+ 7 1.994254 3.358610 7
+ 8 1.747113 2.499816 8
+ 9 1.915919 2.185842 9
+ 10 -1.282146 -2.153134 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.296543 -0.309884 1
+ 2 -4.141493 -6.820603 2
+ 3 -3.290550 -4.240951 3
+ 4 -0.837652 -0.579136 4
+ 5 -1.491646 -2.220179 5
+ 6 2.688068 3.289207 6
+ 7 2.149365 3.235145 7
+ 8 1.917967 3.113944 8
+ 9 2.038602 2.897379 9
+ 10 -1.468354 -2.771810 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.234442 -0.262361 1
+ 2 -4.548948 -7.808582 2
+ 3 -3.501952 -5.193167 3
+ 4 -0.818965 -0.669467 4
+ 5 -1.579418 -2.281596 5
+ 6 2.854156 4.182861 6
+ 7 2.360190 4.046783 7
+ 8 2.050168 3.107779 8
+ 9 2.134519 2.901856 9
+ 10 -1.691816 -3.479514 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.205729 -0.052695 1
+ 2 -4.971305 -8.772526 2
+ 3 -3.756567 -6.048102 3
+ 4 -0.842988 -1.059199 4
+ 5 -1.697444 -2.759682 5
+ 6 3.054607 4.858669 6
+ 7 2.568698 4.445279 7
+ 8 2.208072 3.629202 8
+ 9 2.266734 3.456672 9
+ 10 -1.877002 -3.543669 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/colvar.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..0670a8d28fbcbe20d416c9f1102922e4dc77d0b0
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/colvar.data.reference
@@ -0,0 +1,24 @@
+#! FIELDS time phi ves1.bias o1.avergradrms o1.avergradmax
+#! SET min_phi -pi
+#! SET max_phi pi
+ 0.000000 -1.238 0.000 0.000 0.000
+ 1.000000 -1.484 0.000 0.000 0.000
+ 2.000000 -1.324 0.000 0.637 0.970
+ 3.000000 -1.334 4.716 0.637 0.970
+ 4.000000 -1.461 4.403 0.659 0.983
+ 5.000000 -1.220 6.371 0.659 0.983
+ 6.000000 -1.388 7.123 0.649 0.961
+ 7.000000 -1.548 7.766 0.649 0.961
+ 8.000000 -1.843 1.066 0.599 0.981
+ 9.000000 -2.242 -3.365 0.599 0.981
+ 10.000000 -1.148 8.387 0.439 0.847
+ 11.000000 -1.758 5.325 0.439 0.847
+ 12.000000 -1.319 12.218 0.523 0.975
+ 13.000000 -2.991 -1.159 0.523 0.975
+ 14.000000 -1.411 13.737 0.475 0.814
+ 15.000000 -2.599 -0.714 0.475 0.814
+ 16.000000 -1.461 14.602 0.451 0.755
+ 17.000000 -1.379 15.945 0.451 0.755
+ 18.000000 -1.677 10.610 0.598 0.988
+ 19.000000 -1.524 16.005 0.598 0.988
+ 20.000000 -1.200 13.955 0.585 0.965
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/combined_gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/combined_gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..fd2741b6458ded2a3525e6ef0197241c4d2b8000
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/combined_gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.219197 1
+ 2 0.970366 2
+ 3 0.884094 3
+ 4 0.421298 4
+ 5 0.590820 5
+ 6 -0.748809 6
+ 7 -0.576392 7
+ 8 -0.715341 8
+ 9 -0.786645 9
+ 10 0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.171909 1
+ 2 0.983056 2
+ 3 0.933040 3
+ 4 0.336620 4
+ 5 0.487305 5
+ 6 -0.852350 6
+ 7 -0.744842 7
+ 8 -0.617866 8
+ 9 -0.723239 9
+ 10 0.615618 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.262244 1
+ 2 0.961187 2
+ 3 0.847758 3
+ 4 0.499637 4
+ 5 0.691487 5
+ 6 -0.669478 6
+ 7 -0.443979 7
+ 8 -0.823233 8
+ 9 -0.885946 9
+ 10 0.195936 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.124979 1
+ 2 0.981351 2
+ 3 0.925470 3
+ 4 -0.250280 4
+ 5 -0.369879 5
+ 6 -0.834186 6
+ 7 -0.714529 7
+ 8 0.469686 8
+ 9 0.531572 9
+ 10 0.580527 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.114667 1
+ 2 0.844969 2
+ 3 0.418592 3
+ 4 -0.156566 4
+ 5 -0.040031 5
+ 6 0.127972 6
+ 7 0.566166 7
+ 8 -0.232733 8
+ 9 -0.526503 9
+ 10 -0.760892 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.032251 1
+ 2 0.975407 2
+ 3 0.902649 3
+ 4 0.059408 4
+ 5 0.059102 5
+ 6 -0.785568 6
+ 7 -0.631437 7
+ 8 0.000738 8
+ 9 0.112546 9
+ 10 0.449365 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.415413 1
+ 2 0.403378 2
+ 3 -0.705190 3
+ 4 0.007091 4
+ 5 0.677384 5
+ 6 0.011786 6
+ 7 -0.813598 7
+ 8 -0.581066 8
+ 9 0.092373 9
+ 10 0.690764 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.340425 1
+ 2 0.700888 2
+ 3 0.034538 3
+ 4 -0.338072 4
+ 5 0.123991 5
+ 6 0.461427 6
+ 7 0.123465 7
+ 8 -0.614128 8
+ 9 -0.711537 9
+ 10 0.618677 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.047522 1
+ 2 0.987979 2
+ 3 0.952216 3
+ 4 0.090331 4
+ 5 0.061417 5
+ 6 -0.893654 6
+ 7 -0.811638 7
+ 8 0.006164 8
+ 9 -0.004477 9
+ 10 0.707703 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.209666 1
+ 2 0.963944 2
+ 3 0.854935 3
+ 4 0.389732 4
+ 5 0.478086 5
+ 6 -0.675807 6
+ 7 -0.398496 7
+ 8 -0.521422 8
+ 9 -0.554816 9
+ 10 0.064155 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/config b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/config
new file mode 100644
index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/fes.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/fes.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d50483ac34516d62eac2c7fd2592ae5ef72ba0af
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/fes.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.fes
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 20.497536200
+ -3.078760801 19.704062923
+ -3.015928947 18.925946415
+ -2.953097094 18.241634172
+ -2.890265241 17.723868121
+ -2.827433388 17.431435858
+ -2.764601535 17.401912078
+ -2.701769682 17.646168907
+ -2.638937829 18.145285307
+ -2.576105976 18.850270868
+ -2.513274123 19.684757617
+ -2.450442270 20.550529614
+ -2.387610417 21.335481149
+ -2.324778564 21.923347445
+ -2.261946711 22.204361318
+ -2.199114858 22.085874739
+ -2.136283004 21.501958062
+ -2.073451151 20.421055959
+ -2.010619298 18.850933268
+ -1.947787445 16.840372909
+ -1.884955592 14.477371479
+ -1.822123739 11.883890368
+ -1.759291886 9.207532462
+ -1.696460033 6.610797784
+ -1.633628180 4.258799067
+ -1.570796327 2.306468659
+ -1.507964474 0.886346801
+ -1.445132621 0.098002001
+ -1.382300768 0.000000000
+ -1.319468915 0.605120352
+ -1.256637061 1.879238705
+ -1.193805208 3.743973689
+ -1.130973355 6.082869229
+ -1.068141502 8.750575807
+ -1.005309649 11.584235793
+ -0.942477796 14.416091724
+ -0.879645943 17.086239085
+ -0.816814090 19.454444982
+ -0.753982237 21.410050510
+ -0.691150384 22.879157907
+ -0.628318531 23.828556259
+ -0.565486678 24.266137588
+ -0.502654825 24.237870844
+ -0.439822972 23.821705285
+ -0.376991118 23.119039279
+ -0.314159265 22.244591720
+ -0.251327412 21.315633608
+ -0.188495559 20.441566950
+ -0.125663706 19.714776047
+ -0.062831853 19.203529863
+ 0.000000000 18.947498997
+ 0.062831853 18.956188434
+ 0.125663706 19.210303564
+ 0.188495559 19.665789288
+ 0.251327412 20.260036806
+ 0.314159265 20.919562617
+ 0.376991118 21.568346457
+ 0.439822972 22.135979202
+ 0.502654825 22.564819678
+ 0.565486678 22.815484466
+ 0.628318531 22.870183117
+ 0.691150384 22.733642841
+ 0.753982237 22.431617795
+ 0.816814090 22.007223380
+ 0.879645943 21.515550884
+ 0.942477796 21.017181692
+ 1.005309649 20.571317381
+ 1.068141502 20.229263897
+ 1.130973355 20.028953661
+ 1.193805208 19.991065692
+ 1.256637061 20.117124372
+ 1.319468915 20.389741461
+ 1.382300768 20.774936136
+ 1.445132621 21.226247968
+ 1.507964474 21.690170517
+ 1.570796327 22.112297643
+ 1.633628180 22.443504384
+ 1.696460033 22.645486094
+ 1.759291886 22.695052917
+ 1.822123739 22.586713543
+ 1.884955592 22.333268044
+ 1.947787445 21.964344888
+ 2.010619298 21.523039407
+ 2.073451151 21.061016758
+ 2.136283004 20.632610225
+ 2.199114858 20.288557744
+ 2.261946711 20.070063935
+ 2.324778564 20.003846521
+ 2.387610417 20.098727335
+ 2.450442270 20.344168898
+ 2.513274123 20.710953806
+ 2.576105976 21.153976788
+ 2.638937829 21.616891596
+ 2.701769682 22.038150709
+ 2.764601535 22.357816586
+ 2.827433388 22.524426200
+ 2.890265241 22.501166805
+ 2.953097094 22.270674081
+ 3.015928947 21.837889873
+ 3.078760801 21.230604100
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/forces.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..75ae219e0f6736a9037c0c36631fa4ee84749782
--- /dev/null
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diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d5ed9cd37331d40602624e78691f857cca92156f
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.219197 -0.219197 1
+ 2 0.970366 0.970366 2
+ 3 0.884094 0.884094 3
+ 4 0.421298 0.421298 4
+ 5 0.590820 0.590820 5
+ 6 -0.748809 -0.748809 6
+ 7 -0.576392 -0.576392 7
+ 8 -0.715341 -0.715341 8
+ 9 -0.786645 -0.786645 9
+ 10 0.381816 0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.171909 -0.171909 1
+ 2 0.983056 0.983056 2
+ 3 0.933040 0.933040 3
+ 4 0.336620 0.336620 4
+ 5 0.487305 0.487305 5
+ 6 -0.852350 -0.852350 6
+ 7 -0.744842 -0.744842 7
+ 8 -0.617866 -0.617866 8
+ 9 -0.723239 -0.723239 9
+ 10 0.615618 0.615618 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.262470 -0.262470 1
+ 2 0.961283 0.961283 2
+ 3 0.849109 0.849109 3
+ 4 0.501037 0.501037 4
+ 5 0.694439 0.694439 5
+ 6 -0.674944 -0.674944 6
+ 7 -0.456423 -0.456423 7
+ 8 -0.826382 -0.826382 8
+ 9 -0.887287 -0.887287 9
+ 10 0.215323 0.215323 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.123003 0.123003 1
+ 2 0.981481 0.981481 2
+ 3 0.927275 0.927275 3
+ 4 -0.236129 -0.236129 4
+ 5 -0.330226 -0.330226 5
+ 6 -0.841343 -0.841343 6
+ 7 -0.729958 -0.729958 7
+ 8 0.397544 0.397544 8
+ 9 0.432305 0.432305 9
+ 10 0.601249 0.601249 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.106083 0.106083 1
+ 2 0.847417 0.847417 2
+ 3 0.444583 0.444583 3
+ 4 -0.113081 -0.113081 4
+ 5 0.025722 0.025722 5
+ 6 0.065616 0.065616 6
+ 7 0.508739 0.508739 7
+ 8 -0.276699 -0.276699 8
+ 9 -0.535793 -0.535793 9
+ 10 -0.746272 -0.746272 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.031729 -0.031729 1
+ 2 0.975444 0.975444 2
+ 3 0.903083 0.903083 3
+ 4 0.058812 0.058812 4
+ 5 0.076991 0.076991 5
+ 6 -0.786761 -0.786761 6
+ 7 -0.632645 -0.632645 7
+ 8 -0.082751 -0.082751 8
+ 9 -0.073628 -0.073628 9
+ 10 0.448875 0.448875 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.414884 0.414884 1
+ 2 0.568606 0.568606 2
+ 3 -0.002782 -0.002782 3
+ 4 0.008683 0.008683 4
+ 5 0.680270 0.680270 5
+ 6 -0.225628 -0.225628 6
+ 7 -0.813633 -0.813633 7
+ 8 -0.581092 -0.581092 8
+ 9 0.007020 0.007020 9
+ 10 0.690771 0.690771 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.373431 0.373431 1
+ 2 0.754956 0.754956 2
+ 3 0.254162 0.254162 3
+ 4 -0.332883 -0.332883 4
+ 5 0.134220 0.134220 5
+ 6 0.026195 0.026195 6
+ 7 -0.171032 -0.171032 7
+ 8 -0.626246 -0.626246 8
+ 9 -0.715567 -0.715567 9
+ 10 0.635181 0.635181 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.042175 -0.042175 1
+ 2 0.988022 0.988022 2
+ 3 0.952455 0.952455 3
+ 4 0.081463 0.081463 4
+ 5 0.115095 0.115095 5
+ 6 -0.894387 -0.894387 6
+ 7 -0.815592 -0.815592 7
+ 8 -0.140542 -0.140542 8
+ 9 -0.155619 -0.155619 9
+ 10 0.718466 0.718466 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.204695 -0.204695 1
+ 2 0.965411 0.965411 2
+ 3 0.866280 0.866280 3
+ 4 0.384645 0.384645 4
+ 5 0.518469 0.518469 5
+ 6 -0.715888 -0.715888 6
+ 7 -0.534349 -0.534349 7
+ 8 -0.591051 -0.591051 8
+ 9 -0.595595 -0.595595 9
+ 10 0.345874 0.345874 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..e97db4661016ebf126fb5d55ad92457367c37e1c
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat
@@ -0,0 +1,47 @@
+# vim:ft=plumed
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+
+bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi
+ BASIS_FUNCTIONS=bf1
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ COEFFS_FILE=coeffs.data
+ COEFFS_OUTPUT=1
+ COEFFS_FMT=%12.6f
+ FES_OUTPUT=10
+ BIAS_OUTPUT=10
+ TARGETDIST_AVERAGES_FMT=%12.6f
+ GRADIENT_FILE=gradient.data
+ GRADIENT_OUTPUT=1
+ GRADIENT_FMT=%12.6f
+ COMBINED_GRADIENT_FILE=combined_gradient.data
+ COMBINED_GRADIENT_OUTPUT=1
+ COMBINED_GRADIENT_FMT=%12.6f
+ MONITOR_AVERAGE_GRADIENT
+ MONITOR_AVERAGES_GRADIENT_EXP_DECAY=1
+... OPT_AVERAGED_SGD
+
+PRINT ...
+ STRIDE=500
+ ARG=phi,ves1.bias,o1.*
+ FILE=colvar.data FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/targetdist-averages.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/targetdist-averages.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b6bf5b55ccca602f2814808f51085a0599e101ab
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/targetdist-averages.data.reference
@@ -0,0 +1,21 @@
+#! FIELDS idx_phi ves1.targetdist_averages index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 1.000000 0
+ 1 0.000000 1
+ 2 0.000000 2
+ 3 0.000000 3
+ 4 0.000000 4
+ 5 0.000000 5
+ 6 0.000000 6
+ 7 0.000000 7
+ 8 0.000000 8
+ 9 0.000000 9
+ 10 0.000000 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/traj.gro b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/traj.gro
@@ -0,0 +1,525 @@
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+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/Makefile b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/bias.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/bias.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..55fc4b90e0bb8e0a74059ba4d1ad0bc14e44ef67
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/bias.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.bias der_phi
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 -1.962887340 -12.338802116
+ -3.078760801 -1.169414064 -12.715200498
+ -3.015928947 -0.391297555 -11.842670932
+ -2.953097094 0.293014687 -9.744489584
+ -2.890265241 0.810780738 -6.578621340
+ -2.827433388 1.103213002 -2.628636251
+ -2.764601535 1.132736781 1.718540218
+ -2.701769682 0.888479952 6.006285748
+ -2.638937829 0.389363553 9.750412598
+ -2.576105976 -0.315622008 12.485919949
+ -2.513274123 -1.150108758 13.813956198
+ -2.450442270 -2.015880754 13.444439030
+ -2.387610417 -2.800832289 11.230078693
+ -2.324778564 -3.388698586 7.188264732
+ -2.261946711 -3.669712459 1.508346390
+ -2.199114858 -3.551225879 -5.456835497
+ -2.136283004 -2.967309202 -13.214845369
+ -2.073451151 -1.886407100 -21.171200499
+ -2.010619298 -0.316284409 -28.677475468
+ -1.947787445 1.694275951 -35.085823711
+ -1.884955592 4.057277381 -39.805102330
+ -1.822123739 6.650758491 -42.353552663
+ -1.759291886 9.327116398 -42.403222481
+ -1.696460033 11.923851076 -39.811998967
+ -1.633628180 14.275849793 -34.640194909
+ -1.570796327 16.228180200 -27.149996573
+ -1.507964474 17.648302059 -17.787615275
+ -1.445132621 18.436646858 -7.149543685
+ -1.382300768 18.534648860 4.064242212
+ -1.319468915 17.929528507 15.106108250
+ -1.256637061 16.655410154 25.240764953
+ -1.193805208 14.790675170 33.804217774
+ -1.130973355 12.451779631 40.256530152
+ -1.068141502 9.784073053 44.223828351
+ -1.005309649 6.950413066 45.525955652
+ -0.942477796 4.118557135 44.187485578
+ -0.879645943 1.448409775 40.431307959
+ -0.816814090 -0.919796122 34.655567695
+ -0.753982237 -2.875401651 27.396218871
+ -0.691150384 -4.344509048 19.278719545
+ -0.628318531 -5.293907399 10.963319829
+ -0.565486678 -5.731488729 3.088904596
+ -0.502654825 -5.703221985 -3.779600964
+ -0.439822972 -5.287056426 -9.195669122
+ -0.376991118 -4.584390419 -12.863688798
+ -0.314159265 -3.709942861 -14.656970625
+ -0.251327412 -2.780984749 -14.620029905
+ -0.188495559 -1.906918090 -12.955414618
+ -0.125663706 -1.180127187 -9.996768596
+ -0.062831853 -0.668881003 -6.171056989
+ 0.000000000 -0.412850137 -1.953818247
+ 0.062831853 -0.421539575 2.178140178
+ 0.125663706 -0.675654705 5.792062628
+ 0.188495559 -1.131140428 8.538354992
+ 0.251327412 -1.725387947 10.179965544
+ 0.314159265 -2.384913757 10.609550868
+ 0.376991118 -3.033697597 9.853189732
+ 0.439822972 -3.601330342 8.060748792
+ 0.502654825 -4.030170819 5.484305244
+ 0.565486678 -4.280835606 2.447166697
+ 0.628318531 -4.335534258 -0.693110509
+ 0.691150384 -4.198993981 -3.583796504
+ 0.753982237 -3.896968936 -5.914139727
+ 0.816814090 -3.472574521 -7.446871847
+ 0.879645943 -2.980902025 -8.041001900
+ 0.942477796 -2.482532833 -7.663790383
+ 1.005309649 -2.036668522 -6.390943538
+ 1.068141502 -1.694615038 -4.395294320
+ 1.130973355 -1.494304801 -1.925415089
+ 1.193805208 -1.456416832 0.723380390
+ 1.256637061 -1.582475512 3.242441860
+ 1.319468915 -1.855092601 5.343983442
+ 1.382300768 -2.240287277 6.792439000
+ 1.445132621 -2.691599109 7.429676026
+ 1.507964474 -3.155521657 7.191454953
+ 1.570796327 -3.577648783 6.113468227
+ 1.633628180 -3.908855525 4.326406440
+ 1.696460033 -4.110837235 2.040661900
+ 1.759291886 -4.160404057 -0.477626840
+ 1.822123739 -4.052064683 -2.936575167
+ 1.884955592 -3.798619184 -5.051347997
+ 1.947787445 -3.429696029 -6.576207401
+ 2.010619298 -2.988390547 -7.332346000
+ 2.073451151 -2.526367898 -7.228480223
+ 2.136283004 -2.097961365 -6.271936183
+ 2.199114858 -1.753908884 -4.568960171
+ 2.261946711 -1.535415076 -2.314123056
+ 2.324778564 -1.469197662 0.230153754
+ 2.387610417 -1.564078476 2.761863469
+ 2.450442270 -1.809520038 4.972532009
+ 2.513274123 -2.176304947 6.581698361
+ 2.576105976 -2.619327928 7.369072046
+ 2.638937829 -3.082242736 7.200869631
+ 2.701769682 -3.503501849 6.047385643
+ 2.764601535 -3.823167726 3.989720592
+ 2.827433388 -3.989777340 1.214684827
+ 2.890265241 -3.966517945 -2.001887206
+ 2.953097094 -3.736025222 -5.321964767
+ 3.015928947 -3.303241013 -8.379756402
+ 3.078760801 -2.695955240 -10.820370974
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/coeffs.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/coeffs.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..478cffec045c1a8bfd01d84cb123d22f99f8168b
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/coeffs.data.reference
@@ -0,0 +1,231 @@
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.000000 0.000000 1
+ 2 0.000000 0.000000 2
+ 3 0.000000 0.000000 3
+ 4 0.000000 0.000000 4
+ 5 0.000000 0.000000 5
+ 6 0.000000 0.000000 6
+ 7 0.000000 0.000000 7
+ 8 0.000000 0.000000 8
+ 9 0.000000 0.000000 9
+ 10 0.000000 0.000000 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.219197 0.219197 1
+ 2 -0.970366 -0.970366 2
+ 3 -0.884094 -0.884094 3
+ 4 -0.421298 -0.421298 4
+ 5 -0.590820 -0.590820 5
+ 6 0.748809 0.748809 6
+ 7 0.576392 0.576392 7
+ 8 0.715341 0.715341 8
+ 9 0.786645 0.786645 9
+ 10 -0.381816 -0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.305152 0.391107 1
+ 2 -1.461895 -1.953423 2
+ 3 -1.350614 -1.817134 3
+ 4 -0.589608 -0.757918 4
+ 5 -0.834473 -1.078125 5
+ 6 1.174985 1.601160 6
+ 7 0.948813 1.321234 7
+ 8 1.024273 1.333206 8
+ 9 1.148264 1.509884 9
+ 10 -0.689625 -0.997434 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.421218 0.653351 1
+ 2 -1.946133 -2.914610 2
+ 3 -1.788707 -2.664892 3
+ 4 -0.812257 -1.257555 4
+ 5 -1.146186 -1.769612 5
+ 6 1.540202 2.270638 6
+ 7 1.220946 1.765213 7
+ 8 1.401662 2.156440 8
+ 9 1.564119 2.395830 9
+ 10 -0.857540 -1.193370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.448007 0.528372 1
+ 2 -2.433590 -3.895961 2
+ 3 -2.239120 -3.590362 3
+ 4 -0.861012 -1.007276 4
+ 5 -1.209573 -1.399733 5
+ 6 1.931358 3.104824 6
+ 7 1.535645 2.479741 7
+ 8 1.472935 1.686754 8
+ 9 1.639154 1.864258 9
+ 10 -1.086629 -1.773897 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441146 0.413704 1
+ 2 -2.895058 -4.740930 2
+ 3 -2.593087 -4.008954 3
+ 4 -0.858951 -0.850710 4
+ 5 -1.239599 -1.359702 5
+ 6 2.140456 2.976852 6
+ 7 1.611231 1.913575 7
+ 8 1.562246 1.919487 8
+ 9 1.789475 2.390761 9
+ 10 -1.071904 -1.013004 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441948 0.445955 1
+ 2 -3.365271 -5.716337 2
+ 3 -2.979506 -4.911603 3
+ 4 -0.867479 -0.910117 4
+ 5 -1.269466 -1.418805 5
+ 6 2.410784 3.762420 6
+ 7 1.766861 2.545012 7
+ 8 1.621663 1.918750 8
+ 9 1.870932 2.278215 9
+ 10 -1.136982 -1.462370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.383175 0.030542 1
+ 2 -3.758763 -6.119715 2
+ 3 -3.154779 -4.206413 3
+ 4 -0.874583 -0.917208 4
+ 5 -1.387569 -2.096189 5
+ 6 2.602191 3.750634 6
+ 7 1.994254 3.358610 7
+ 8 1.747113 2.499816 8
+ 9 1.915919 2.185842 9
+ 10 -1.282146 -2.153134 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.296543 -0.309884 1
+ 2 -4.141493 -6.820603 2
+ 3 -3.290550 -4.240951 3
+ 4 -0.837652 -0.579136 4
+ 5 -1.491646 -2.220179 5
+ 6 2.688068 3.289207 6
+ 7 2.149365 3.235145 7
+ 8 1.917967 3.113944 8
+ 9 2.038602 2.897379 9
+ 10 -1.468354 -2.771810 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.234442 -0.262361 1
+ 2 -4.548948 -7.808582 2
+ 3 -3.501952 -5.193167 3
+ 4 -0.818965 -0.669467 4
+ 5 -1.579418 -2.281596 5
+ 6 2.854156 4.182861 6
+ 7 2.360190 4.046783 7
+ 8 2.050168 3.107779 8
+ 9 2.134519 2.901856 9
+ 10 -1.691816 -3.479514 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.205729 -0.052695 1
+ 2 -4.971305 -8.772526 2
+ 3 -3.756567 -6.048102 3
+ 4 -0.842988 -1.059199 4
+ 5 -1.697444 -2.759682 5
+ 6 3.054607 4.858669 6
+ 7 2.568698 4.445279 7
+ 8 2.208072 3.629202 8
+ 9 2.266734 3.456672 9
+ 10 -1.877002 -3.543669 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/colvar.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7bea698e93ba38c1b40ba7d43f179a7fd123e164
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/colvar.data.reference
@@ -0,0 +1,24 @@
+#! FIELDS time phi ves1.bias o1.avergradrms o1.avergradmax
+#! SET min_phi -pi
+#! SET max_phi pi
+ 0.000000 -1.238 0.000 0.000 0.000
+ 1.000000 -1.484 0.000 0.000 0.000
+ 2.000000 -1.324 0.000 0.637 0.970
+ 3.000000 -1.334 4.716 0.637 0.970
+ 4.000000 -1.461 4.403 0.646 0.977
+ 5.000000 -1.220 6.371 0.646 0.977
+ 6.000000 -1.388 7.123 0.643 0.972
+ 7.000000 -1.548 7.766 0.643 0.972
+ 8.000000 -1.843 1.066 0.573 0.974
+ 9.000000 -2.242 -3.365 0.573 0.974
+ 10.000000 -1.148 8.387 0.493 0.949
+ 11.000000 -1.758 5.325 0.493 0.949
+ 12.000000 -1.319 12.218 0.492 0.953
+ 13.000000 -2.991 -1.159 0.492 0.953
+ 14.000000 -1.411 13.737 0.466 0.898
+ 15.000000 -2.599 -0.714 0.466 0.898
+ 16.000000 -1.461 14.602 0.449 0.880
+ 17.000000 -1.379 15.945 0.449 0.880
+ 18.000000 -1.677 10.610 0.461 0.892
+ 19.000000 -1.524 16.005 0.461 0.892
+ 20.000000 -1.200 13.955 0.472 0.900
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/combined_gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/combined_gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..fd2741b6458ded2a3525e6ef0197241c4d2b8000
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/combined_gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.219197 1
+ 2 0.970366 2
+ 3 0.884094 3
+ 4 0.421298 4
+ 5 0.590820 5
+ 6 -0.748809 6
+ 7 -0.576392 7
+ 8 -0.715341 8
+ 9 -0.786645 9
+ 10 0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.171909 1
+ 2 0.983056 2
+ 3 0.933040 3
+ 4 0.336620 4
+ 5 0.487305 5
+ 6 -0.852350 6
+ 7 -0.744842 7
+ 8 -0.617866 8
+ 9 -0.723239 9
+ 10 0.615618 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.262244 1
+ 2 0.961187 2
+ 3 0.847758 3
+ 4 0.499637 4
+ 5 0.691487 5
+ 6 -0.669478 6
+ 7 -0.443979 7
+ 8 -0.823233 8
+ 9 -0.885946 9
+ 10 0.195936 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.124979 1
+ 2 0.981351 2
+ 3 0.925470 3
+ 4 -0.250280 4
+ 5 -0.369879 5
+ 6 -0.834186 6
+ 7 -0.714529 7
+ 8 0.469686 8
+ 9 0.531572 9
+ 10 0.580527 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.114667 1
+ 2 0.844969 2
+ 3 0.418592 3
+ 4 -0.156566 4
+ 5 -0.040031 5
+ 6 0.127972 6
+ 7 0.566166 7
+ 8 -0.232733 8
+ 9 -0.526503 9
+ 10 -0.760892 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.032251 1
+ 2 0.975407 2
+ 3 0.902649 3
+ 4 0.059408 4
+ 5 0.059102 5
+ 6 -0.785568 6
+ 7 -0.631437 7
+ 8 0.000738 8
+ 9 0.112546 9
+ 10 0.449365 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.415413 1
+ 2 0.403378 2
+ 3 -0.705190 3
+ 4 0.007091 4
+ 5 0.677384 5
+ 6 0.011786 6
+ 7 -0.813598 7
+ 8 -0.581066 8
+ 9 0.092373 9
+ 10 0.690764 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.340425 1
+ 2 0.700888 2
+ 3 0.034538 3
+ 4 -0.338072 4
+ 5 0.123991 5
+ 6 0.461427 6
+ 7 0.123465 7
+ 8 -0.614128 8
+ 9 -0.711537 9
+ 10 0.618677 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.047522 1
+ 2 0.987979 2
+ 3 0.952216 3
+ 4 0.090331 4
+ 5 0.061417 5
+ 6 -0.893654 6
+ 7 -0.811638 7
+ 8 0.006164 8
+ 9 -0.004477 9
+ 10 0.707703 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.209666 1
+ 2 0.963944 2
+ 3 0.854935 3
+ 4 0.389732 4
+ 5 0.478086 5
+ 6 -0.675807 6
+ 7 -0.398496 7
+ 8 -0.521422 8
+ 9 -0.554816 9
+ 10 0.064155 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/config b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/config
new file mode 100644
index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/fes.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/fes.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d50483ac34516d62eac2c7fd2592ae5ef72ba0af
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/fes.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.fes
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 20.497536200
+ -3.078760801 19.704062923
+ -3.015928947 18.925946415
+ -2.953097094 18.241634172
+ -2.890265241 17.723868121
+ -2.827433388 17.431435858
+ -2.764601535 17.401912078
+ -2.701769682 17.646168907
+ -2.638937829 18.145285307
+ -2.576105976 18.850270868
+ -2.513274123 19.684757617
+ -2.450442270 20.550529614
+ -2.387610417 21.335481149
+ -2.324778564 21.923347445
+ -2.261946711 22.204361318
+ -2.199114858 22.085874739
+ -2.136283004 21.501958062
+ -2.073451151 20.421055959
+ -2.010619298 18.850933268
+ -1.947787445 16.840372909
+ -1.884955592 14.477371479
+ -1.822123739 11.883890368
+ -1.759291886 9.207532462
+ -1.696460033 6.610797784
+ -1.633628180 4.258799067
+ -1.570796327 2.306468659
+ -1.507964474 0.886346801
+ -1.445132621 0.098002001
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+ -1.068141502 8.750575807
+ -1.005309649 11.584235793
+ -0.942477796 14.416091724
+ -0.879645943 17.086239085
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+ 0.251327412 20.260036806
+ 0.314159265 20.919562617
+ 0.376991118 21.568346457
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+ 2.010619298 21.523039407
+ 2.073451151 21.061016758
+ 2.136283004 20.632610225
+ 2.199114858 20.288557744
+ 2.261946711 20.070063935
+ 2.324778564 20.003846521
+ 2.387610417 20.098727335
+ 2.450442270 20.344168898
+ 2.513274123 20.710953806
+ 2.576105976 21.153976788
+ 2.638937829 21.616891596
+ 2.701769682 22.038150709
+ 2.764601535 22.357816586
+ 2.827433388 22.524426200
+ 2.890265241 22.501166805
+ 2.953097094 22.270674081
+ 3.015928947 21.837889873
+ 3.078760801 21.230604100
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/forces.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..75ae219e0f6736a9037c0c36631fa4ee84749782
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/forces.reference
@@ -0,0 +1,504 @@
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diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..48996868f0db0186cdff3040621b6e3d0e025e8f
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.219197 -0.219197 1
+ 2 0.970366 0.970366 2
+ 3 0.884094 0.884094 3
+ 4 0.421298 0.421298 4
+ 5 0.590820 0.590820 5
+ 6 -0.748809 -0.748809 6
+ 7 -0.576392 -0.576392 7
+ 8 -0.715341 -0.715341 8
+ 9 -0.786645 -0.786645 9
+ 10 0.381816 0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.171909 -0.195553 1
+ 2 0.983056 0.976711 2
+ 3 0.933040 0.908567 3
+ 4 0.336620 0.378959 4
+ 5 0.487305 0.539063 5
+ 6 -0.852350 -0.800580 6
+ 7 -0.744842 -0.660617 7
+ 8 -0.617866 -0.666603 8
+ 9 -0.723239 -0.754942 9
+ 10 0.615618 0.498717 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.262470 -0.217859 1
+ 2 0.961283 0.971569 2
+ 3 0.849109 0.888748 3
+ 4 0.501037 0.419652 4
+ 5 0.694439 0.590855 5
+ 6 -0.674944 -0.758701 6
+ 7 -0.456423 -0.592552 7
+ 8 -0.826382 -0.719863 8
+ 9 -0.887287 -0.799057 9
+ 10 0.215323 0.404252 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.123003 -0.132643 1
+ 2 0.981481 0.974047 2
+ 3 0.927275 0.898380 3
+ 4 -0.236129 0.255707 4
+ 5 -0.330226 0.360584 5
+ 6 -0.841343 -0.779362 6
+ 7 -0.729958 -0.626904 7
+ 8 0.397544 -0.440511 8
+ 9 0.432305 -0.491216 9
+ 10 0.601249 0.453501 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.106083 -0.084898 1
+ 2 0.847417 0.948721 2
+ 3 0.444583 0.807620 3
+ 4 -0.113081 0.181949 4
+ 5 0.025722 0.293612 5
+ 6 0.065616 -0.610366 6
+ 7 0.508739 -0.399775 7
+ 8 -0.276699 -0.407749 8
+ 9 -0.535793 -0.500132 9
+ 10 -0.746272 0.213547 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.031729 -0.076037 1
+ 2 0.975444 0.953175 2
+ 3 0.903083 0.823531 3
+ 4 0.058812 0.161426 4
+ 5 0.076991 0.257509 5
+ 6 -0.786761 -0.639765 6
+ 7 -0.632645 -0.438587 7
+ 8 -0.082751 -0.353583 8
+ 9 -0.073628 -0.429048 9
+ 10 0.448875 0.252768 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.414884 -0.005905 1
+ 2 0.568606 0.898236 2
+ 3 -0.002782 0.705486 3
+ 4 0.008683 0.139606 4
+ 5 0.680270 0.317903 5
+ 6 -0.225628 -0.580603 6
+ 7 -0.813633 -0.492165 7
+ 8 -0.581092 -0.386084 8
+ 9 0.007020 -0.366752 9
+ 10 0.690771 0.315340 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.373431 0.041512 1
+ 2 0.754956 0.880326 2
+ 3 0.254162 0.649070 3
+ 4 -0.332883 0.080545 4
+ 5 0.134220 0.294943 5
+ 6 0.026195 -0.504753 6
+ 7 -0.171032 -0.452023 7
+ 8 -0.626246 -0.416104 8
+ 9 -0.715567 -0.410354 9
+ 10 0.635181 0.355320 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.042175 0.032213 1
+ 2 0.988022 0.892292 2
+ 3 0.952455 0.682780 3
+ 4 0.081463 0.080647 4
+ 5 0.115095 0.274959 5
+ 6 -0.894387 -0.548046 6
+ 7 -0.815592 -0.492420 7
+ 8 -0.140542 -0.385486 8
+ 9 -0.155619 -0.382050 9
+ 10 0.718466 0.395670 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 -0.204695 0.008523 1
+ 2 0.965411 0.899604 2
+ 3 0.866280 0.701130 3
+ 4 0.384645 0.111047 4
+ 5 0.518469 0.299310 5
+ 6 -0.715888 -0.564830 6
+ 7 -0.534349 -0.496613 7
+ 8 -0.591051 -0.406043 8
+ 9 -0.595595 -0.403405 9
+ 10 0.345874 0.390690 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..f65539b1cfc3c54bfc7c534c04e3b9171908684f
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat
@@ -0,0 +1,46 @@
+# vim:ft=plumed
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+
+bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi
+ BASIS_FUNCTIONS=bf1
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ COEFFS_FILE=coeffs.data
+ COEFFS_OUTPUT=1
+ COEFFS_FMT=%12.6f
+ FES_OUTPUT=10
+ BIAS_OUTPUT=10
+ TARGETDIST_AVERAGES_FMT=%12.6f
+ GRADIENT_FILE=gradient.data
+ GRADIENT_OUTPUT=1
+ GRADIENT_FMT=%12.6f
+ COMBINED_GRADIENT_FILE=combined_gradient.data
+ COMBINED_GRADIENT_OUTPUT=1
+ COMBINED_GRADIENT_FMT=%12.6f
+ MONITOR_AVERAGE_GRADIENT
+... OPT_AVERAGED_SGD
+
+PRINT ...
+ STRIDE=500
+ ARG=phi,ves1.bias,o1.*
+ FILE=colvar.data FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/targetdist-averages.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/targetdist-averages.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b6bf5b55ccca602f2814808f51085a0599e101ab
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/targetdist-averages.data.reference
@@ -0,0 +1,21 @@
+#! FIELDS idx_phi ves1.targetdist_averages index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 1.000000 0
+ 1 0.000000 1
+ 2 0.000000 2
+ 3 0.000000 3
+ 4 0.000000 4
+ 5 0.000000 5
+ 6 0.000000 6
+ 7 0.000000 7
+ 8 0.000000 8
+ 9 0.000000 9
+ 10 0.000000 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/traj.gro b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/traj.gro
@@ -0,0 +1,525 @@
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000
+ 22
+ 1ACE HH31 1 1.474 1.585 1.200
+ 1ACE CH3 2 1.483 1.508 1.277
+ 1ACE HH32 3 1.476 1.561 1.372
+ 1ACE HH33 4 1.578 1.455 1.278
+ 1ACE C 5 1.353 1.428 1.279
+ 1ACE O 6 1.263 1.449 1.357
+ 2ALA N 7 1.343 1.328 1.191
+ 2ALA H 8 1.415 1.321 1.120
+ 2ALA CA 9 1.233 1.239 1.159
+ 2ALA HA 10 1.144 1.302 1.155
+ 2ALA CB 11 1.244 1.182 1.013
+ 2ALA HB1 12 1.341 1.136 0.992
+ 2ALA HB2 13 1.159 1.117 0.994
+ 2ALA HB3 14 1.242 1.265 0.942
+ 2ALA C 15 1.207 1.140 1.271
+ 2ALA O 16 1.214 1.017 1.241
+ 3NME N 17 1.191 1.177 1.398
+ 3NME H 18 1.192 1.275 1.421
+ 3NME CH3 19 1.189 1.086 1.518
+ 3NME HH31 20 1.170 0.983 1.487
+ 3NME HH32 21 1.283 1.087 1.574
+ 3NME HH33 22 1.108 1.127 1.578
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000
+ 22
+ 1ACE HH31 1 1.480 1.571 1.214
+ 1ACE CH3 2 1.481 1.493 1.289
+ 1ACE HH32 3 1.502 1.528 1.390
+ 1ACE HH33 4 1.551 1.417 1.255
+ 1ACE C 5 1.344 1.432 1.275
+ 1ACE O 6 1.250 1.462 1.345
+ 2ALA N 7 1.342 1.327 1.193
+ 2ALA H 8 1.430 1.313 1.144
+ 2ALA CA 9 1.233 1.244 1.166
+ 2ALA HA 10 1.144 1.307 1.173
+ 2ALA CB 11 1.240 1.189 1.017
+ 2ALA HB1 12 1.327 1.124 1.000
+ 2ALA HB2 13 1.150 1.128 1.005
+ 2ALA HB3 14 1.251 1.267 0.941
+ 2ALA C 15 1.221 1.133 1.271
+ 2ALA O 16 1.217 1.015 1.238
+ 3NME N 17 1.204 1.174 1.395
+ 3NME H 18 1.200 1.275 1.398
+ 3NME CH3 19 1.188 1.089 1.516
+ 3NME HH31 20 1.083 1.086 1.543
+ 3NME HH32 21 1.233 0.990 1.511
+ 3NME HH33 22 1.241 1.141 1.596
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000
+ 22
+ 1ACE HH31 1 1.532 1.520 1.209
+ 1ACE CH3 2 1.478 1.493 1.300
+ 1ACE HH32 3 1.465 1.586 1.356
+ 1ACE HH33 4 1.548 1.426 1.350
+ 1ACE C 5 1.352 1.423 1.279
+ 1ACE O 6 1.252 1.461 1.340
+ 2ALA N 7 1.351 1.326 1.190
+ 2ALA H 8 1.442 1.293 1.160
+ 2ALA CA 9 1.232 1.244 1.160
+ 2ALA HA 10 1.146 1.310 1.151
+ 2ALA CB 11 1.241 1.190 1.016
+ 2ALA HB1 12 1.333 1.132 1.008
+ 2ALA HB2 13 1.160 1.123 0.986
+ 2ALA HB3 14 1.242 1.280 0.955
+ 2ALA C 15 1.203 1.138 1.270
+ 2ALA O 16 1.161 1.021 1.240
+ 3NME N 17 1.230 1.171 1.396
+ 3NME H 18 1.257 1.266 1.417
+ 3NME CH3 19 1.217 1.090 1.512
+ 3NME HH31 20 1.144 1.011 1.493
+ 3NME HH32 21 1.307 1.029 1.526
+ 3NME HH33 22 1.212 1.146 1.605
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000
+ 22
+ 1ACE HH31 1 1.439 1.582 1.175
+ 1ACE CH3 2 1.474 1.516 1.254
+ 1ACE HH32 3 1.480 1.585 1.338
+ 1ACE HH33 4 1.569 1.465 1.242
+ 1ACE C 5 1.364 1.419 1.280
+ 1ACE O 6 1.277 1.446 1.367
+ 2ALA N 7 1.358 1.323 1.194
+ 2ALA H 8 1.443 1.313 1.140
+ 2ALA CA 9 1.235 1.243 1.164
+ 2ALA HA 10 1.150 1.310 1.170
+ 2ALA CB 11 1.240 1.197 1.019
+ 2ALA HB1 12 1.316 1.119 1.016
+ 2ALA HB2 13 1.145 1.157 0.982
+ 2ALA HB3 14 1.279 1.276 0.955
+ 2ALA C 15 1.201 1.137 1.272
+ 2ALA O 16 1.172 1.021 1.232
+ 3NME N 17 1.218 1.166 1.402
+ 3NME H 18 1.240 1.259 1.434
+ 3NME CH3 19 1.186 1.086 1.518
+ 3NME HH31 20 1.225 0.984 1.527
+ 3NME HH32 21 1.193 1.134 1.616
+ 3NME HH33 22 1.081 1.058 1.509
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000
+ 22
+ 1ACE HH31 1 1.549 1.508 1.196
+ 1ACE CH3 2 1.500 1.486 1.290
+ 1ACE HH32 3 1.487 1.571 1.357
+ 1ACE HH33 4 1.563 1.415 1.343
+ 1ACE C 5 1.362 1.425 1.270
+ 1ACE O 6 1.265 1.465 1.340
+ 2ALA N 7 1.349 1.324 1.182
+ 2ALA H 8 1.432 1.287 1.138
+ 2ALA CA 9 1.221 1.249 1.168
+ 2ALA HA 10 1.138 1.318 1.184
+ 2ALA CB 11 1.201 1.194 1.025
+ 2ALA HB1 12 1.276 1.117 1.005
+ 2ALA HB2 13 1.096 1.165 1.014
+ 2ALA HB3 14 1.229 1.265 0.947
+ 2ALA C 15 1.217 1.141 1.275
+ 2ALA O 16 1.234 1.024 1.243
+ 3NME N 17 1.183 1.174 1.400
+ 3NME H 18 1.184 1.274 1.412
+ 3NME CH3 19 1.187 1.078 1.509
+ 3NME HH31 20 1.248 0.990 1.490
+ 3NME HH32 21 1.220 1.120 1.604
+ 3NME HH33 22 1.088 1.035 1.527
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000
+ 22
+ 1ACE HH31 1 1.449 1.585 1.168
+ 1ACE CH3 2 1.479 1.518 1.248
+ 1ACE HH32 3 1.523 1.577 1.328
+ 1ACE HH33 4 1.565 1.461 1.213
+ 1ACE C 5 1.364 1.422 1.284
+ 1ACE O 6 1.305 1.438 1.389
+ 2ALA N 7 1.347 1.326 1.187
+ 2ALA H 8 1.423 1.328 1.122
+ 2ALA CA 9 1.226 1.241 1.162
+ 2ALA HA 10 1.139 1.308 1.162
+ 2ALA CB 11 1.236 1.193 1.023
+ 2ALA HB1 12 1.314 1.117 1.012
+ 2ALA HB2 13 1.137 1.167 0.986
+ 2ALA HB3 14 1.273 1.278 0.966
+ 2ALA C 15 1.195 1.133 1.268
+ 2ALA O 16 1.173 1.016 1.239
+ 3NME N 17 1.204 1.175 1.393
+ 3NME H 18 1.211 1.275 1.403
+ 3NME CH3 19 1.188 1.090 1.513
+ 3NME HH31 20 1.089 1.044 1.509
+ 3NME HH32 21 1.267 1.014 1.509
+ 3NME HH33 22 1.189 1.145 1.607
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000
+ 22
+ 1ACE HH31 1 1.517 1.511 1.181
+ 1ACE CH3 2 1.490 1.488 1.284
+ 1ACE HH32 3 1.482 1.582 1.339
+ 1ACE HH33 4 1.569 1.421 1.316
+ 1ACE C 5 1.359 1.414 1.282
+ 1ACE O 6 1.272 1.447 1.358
+ 2ALA N 7 1.351 1.320 1.186
+ 2ALA H 8 1.434 1.297 1.133
+ 2ALA CA 9 1.220 1.251 1.159
+ 2ALA HA 10 1.139 1.323 1.167
+ 2ALA CB 11 1.220 1.194 1.018
+ 2ALA HB1 12 1.298 1.120 1.003
+ 2ALA HB2 13 1.120 1.158 0.994
+ 2ALA HB3 14 1.224 1.286 0.960
+ 2ALA C 15 1.201 1.139 1.270
+ 2ALA O 16 1.190 1.022 1.239
+ 3NME N 17 1.203 1.178 1.393
+ 3NME H 18 1.207 1.277 1.409
+ 3NME CH3 19 1.211 1.102 1.515
+ 3NME HH31 20 1.111 1.064 1.534
+ 3NME HH32 21 1.275 1.017 1.492
+ 3NME HH33 22 1.264 1.151 1.597
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000
+ 22
+ 1ACE HH31 1 1.483 1.590 1.185
+ 1ACE CH3 2 1.505 1.501 1.245
+ 1ACE HH32 3 1.538 1.533 1.344
+ 1ACE HH33 4 1.580 1.430 1.209
+ 1ACE C 5 1.379 1.418 1.267
+ 1ACE O 6 1.298 1.443 1.349
+ 2ALA N 7 1.360 1.320 1.187
+ 2ALA H 8 1.426 1.297 1.114
+ 2ALA CA 9 1.224 1.253 1.180
+ 2ALA HA 10 1.147 1.326 1.205
+ 2ALA CB 11 1.174 1.215 1.037
+ 2ALA HB1 12 1.245 1.152 0.983
+ 2ALA HB2 13 1.084 1.154 1.032
+ 2ALA HB3 14 1.153 1.311 0.992
+ 2ALA C 15 1.212 1.141 1.280
+ 2ALA O 16 1.219 1.022 1.244
+ 3NME N 17 1.191 1.176 1.408
+ 3NME H 18 1.207 1.275 1.423
+ 3NME CH3 19 1.162 1.068 1.509
+ 3NME HH31 20 1.229 0.982 1.503
+ 3NME HH32 21 1.162 1.109 1.610
+ 3NME HH33 22 1.056 1.044 1.499
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000
+ 22
+ 1ACE HH31 1 1.576 1.425 1.169
+ 1ACE CH3 2 1.523 1.455 1.260
+ 1ACE HH32 3 1.547 1.556 1.294
+ 1ACE HH33 4 1.566 1.393 1.338
+ 1ACE C 5 1.385 1.422 1.255
+ 1ACE O 6 1.308 1.499 1.305
+ 2ALA N 7 1.346 1.311 1.189
+ 2ALA H 8 1.419 1.248 1.159
+ 2ALA CA 9 1.210 1.260 1.193
+ 2ALA HA 10 1.139 1.326 1.242
+ 2ALA CB 11 1.152 1.252 1.051
+ 2ALA HB1 12 1.230 1.210 0.987
+ 2ALA HB2 13 1.066 1.185 1.052
+ 2ALA HB3 14 1.127 1.354 1.024
+ 2ALA C 15 1.206 1.136 1.282
+ 2ALA O 16 1.195 1.023 1.229
+ 3NME N 17 1.210 1.152 1.420
+ 3NME H 18 1.221 1.243 1.463
+ 3NME CH3 19 1.185 1.048 1.518
+ 3NME HH31 20 1.195 0.948 1.475
+ 3NME HH32 21 1.261 1.070 1.593
+ 3NME HH33 22 1.088 1.064 1.565
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000
+ 22
+ 1ACE HH31 1 1.515 1.474 1.040
+ 1ACE CH3 2 1.535 1.461 1.147
+ 1ACE HH32 3 1.561 1.560 1.184
+ 1ACE HH33 4 1.612 1.386 1.165
+ 1ACE C 5 1.406 1.430 1.217
+ 1ACE O 6 1.361 1.502 1.307
+ 2ALA N 7 1.345 1.316 1.190
+ 2ALA H 8 1.384 1.254 1.121
+ 2ALA CA 9 1.217 1.277 1.242
+ 2ALA HA 10 1.187 1.348 1.319
+ 2ALA CB 11 1.111 1.278 1.134
+ 2ALA HB1 12 1.129 1.198 1.062
+ 2ALA HB2 13 1.018 1.269 1.189
+ 2ALA HB3 14 1.121 1.372 1.079
+ 2ALA C 15 1.217 1.133 1.309
+ 2ALA O 16 1.293 1.044 1.265
+ 3NME N 17 1.132 1.116 1.408
+ 3NME H 18 1.076 1.195 1.437
+ 3NME CH3 19 1.112 1.003 1.490
+ 3NME HH31 20 1.156 0.910 1.456
+ 3NME HH32 21 1.153 1.026 1.588
+ 3NME HH33 22 1.005 0.985 1.500
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000
+ 22
+ 1ACE HH31 1 1.536 1.485 1.135
+ 1ACE CH3 2 1.521 1.460 1.240
+ 1ACE HH32 3 1.528 1.557 1.289
+ 1ACE HH33 4 1.602 1.397 1.276
+ 1ACE C 5 1.385 1.401 1.261
+ 1ACE O 6 1.341 1.416 1.373
+ 2ALA N 7 1.322 1.332 1.167
+ 2ALA H 8 1.364 1.316 1.076
+ 2ALA CA 9 1.190 1.273 1.177
+ 2ALA HA 10 1.125 1.352 1.216
+ 2ALA CB 11 1.134 1.230 1.038
+ 2ALA HB1 12 1.167 1.128 1.016
+ 2ALA HB2 13 1.026 1.238 1.046
+ 2ALA HB3 14 1.174 1.287 0.953
+ 2ALA C 15 1.183 1.157 1.283
+ 2ALA O 16 1.111 1.061 1.259
+ 3NME N 17 1.264 1.157 1.396
+ 3NME H 18 1.320 1.241 1.405
+ 3NME CH3 19 1.264 1.070 1.510
+ 3NME HH31 20 1.163 1.057 1.548
+ 3NME HH32 21 1.311 0.974 1.487
+ 3NME HH33 22 1.326 1.109 1.592
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000
+ 22
+ 1ACE HH31 1 1.607 1.359 1.178
+ 1ACE CH3 2 1.535 1.442 1.176
+ 1ACE HH32 3 1.521 1.470 1.072
+ 1ACE HH33 4 1.569 1.533 1.224
+ 1ACE C 5 1.402 1.412 1.242
+ 1ACE O 6 1.368 1.454 1.350
+ 2ALA N 7 1.319 1.332 1.177
+ 2ALA H 8 1.363 1.279 1.103
+ 2ALA CA 9 1.194 1.289 1.231
+ 2ALA HA 10 1.153 1.355 1.308
+ 2ALA CB 11 1.092 1.300 1.113
+ 2ALA HB1 12 1.137 1.243 1.032
+ 2ALA HB2 13 1.001 1.243 1.131
+ 2ALA HB3 14 1.070 1.405 1.095
+ 2ALA C 15 1.198 1.143 1.290
+ 2ALA O 16 1.237 1.057 1.213
+ 3NME N 17 1.171 1.126 1.422
+ 3NME H 18 1.164 1.213 1.472
+ 3NME CH3 19 1.200 1.009 1.496
+ 3NME HH31 20 1.118 0.938 1.493
+ 3NME HH32 21 1.284 0.953 1.454
+ 3NME HH33 22 1.230 1.031 1.598
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
+ 22
+ 1ACE HH31 1 1.491 1.569 1.138
+ 1ACE CH3 2 1.511 1.462 1.134
+ 1ACE HH32 3 1.614 1.449 1.166
+ 1ACE HH33 4 1.495 1.444 1.028
+ 1ACE C 5 1.416 1.394 1.229
+ 1ACE O 6 1.445 1.392 1.345
+ 2ALA N 7 1.299 1.357 1.181
+ 2ALA H 8 1.278 1.358 1.082
+ 2ALA CA 9 1.196 1.301 1.267
+ 2ALA HA 10 1.185 1.364 1.355
+ 2ALA CB 11 1.063 1.319 1.182
+ 2ALA HB1 12 1.057 1.248 1.100
+ 2ALA HB2 13 0.976 1.288 1.240
+ 2ALA HB3 14 1.037 1.423 1.161
+ 2ALA C 15 1.226 1.161 1.304
+ 2ALA O 16 1.317 1.094 1.258
+ 3NME N 17 1.135 1.110 1.387
+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/Makefile b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/bias.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/bias.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..55fc4b90e0bb8e0a74059ba4d1ad0bc14e44ef67
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/bias.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.bias der_phi
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 -1.962887340 -12.338802116
+ -3.078760801 -1.169414064 -12.715200498
+ -3.015928947 -0.391297555 -11.842670932
+ -2.953097094 0.293014687 -9.744489584
+ -2.890265241 0.810780738 -6.578621340
+ -2.827433388 1.103213002 -2.628636251
+ -2.764601535 1.132736781 1.718540218
+ -2.701769682 0.888479952 6.006285748
+ -2.638937829 0.389363553 9.750412598
+ -2.576105976 -0.315622008 12.485919949
+ -2.513274123 -1.150108758 13.813956198
+ -2.450442270 -2.015880754 13.444439030
+ -2.387610417 -2.800832289 11.230078693
+ -2.324778564 -3.388698586 7.188264732
+ -2.261946711 -3.669712459 1.508346390
+ -2.199114858 -3.551225879 -5.456835497
+ -2.136283004 -2.967309202 -13.214845369
+ -2.073451151 -1.886407100 -21.171200499
+ -2.010619298 -0.316284409 -28.677475468
+ -1.947787445 1.694275951 -35.085823711
+ -1.884955592 4.057277381 -39.805102330
+ -1.822123739 6.650758491 -42.353552663
+ -1.759291886 9.327116398 -42.403222481
+ -1.696460033 11.923851076 -39.811998967
+ -1.633628180 14.275849793 -34.640194909
+ -1.570796327 16.228180200 -27.149996573
+ -1.507964474 17.648302059 -17.787615275
+ -1.445132621 18.436646858 -7.149543685
+ -1.382300768 18.534648860 4.064242212
+ -1.319468915 17.929528507 15.106108250
+ -1.256637061 16.655410154 25.240764953
+ -1.193805208 14.790675170 33.804217774
+ -1.130973355 12.451779631 40.256530152
+ -1.068141502 9.784073053 44.223828351
+ -1.005309649 6.950413066 45.525955652
+ -0.942477796 4.118557135 44.187485578
+ -0.879645943 1.448409775 40.431307959
+ -0.816814090 -0.919796122 34.655567695
+ -0.753982237 -2.875401651 27.396218871
+ -0.691150384 -4.344509048 19.278719545
+ -0.628318531 -5.293907399 10.963319829
+ -0.565486678 -5.731488729 3.088904596
+ -0.502654825 -5.703221985 -3.779600964
+ -0.439822972 -5.287056426 -9.195669122
+ -0.376991118 -4.584390419 -12.863688798
+ -0.314159265 -3.709942861 -14.656970625
+ -0.251327412 -2.780984749 -14.620029905
+ -0.188495559 -1.906918090 -12.955414618
+ -0.125663706 -1.180127187 -9.996768596
+ -0.062831853 -0.668881003 -6.171056989
+ 0.000000000 -0.412850137 -1.953818247
+ 0.062831853 -0.421539575 2.178140178
+ 0.125663706 -0.675654705 5.792062628
+ 0.188495559 -1.131140428 8.538354992
+ 0.251327412 -1.725387947 10.179965544
+ 0.314159265 -2.384913757 10.609550868
+ 0.376991118 -3.033697597 9.853189732
+ 0.439822972 -3.601330342 8.060748792
+ 0.502654825 -4.030170819 5.484305244
+ 0.565486678 -4.280835606 2.447166697
+ 0.628318531 -4.335534258 -0.693110509
+ 0.691150384 -4.198993981 -3.583796504
+ 0.753982237 -3.896968936 -5.914139727
+ 0.816814090 -3.472574521 -7.446871847
+ 0.879645943 -2.980902025 -8.041001900
+ 0.942477796 -2.482532833 -7.663790383
+ 1.005309649 -2.036668522 -6.390943538
+ 1.068141502 -1.694615038 -4.395294320
+ 1.130973355 -1.494304801 -1.925415089
+ 1.193805208 -1.456416832 0.723380390
+ 1.256637061 -1.582475512 3.242441860
+ 1.319468915 -1.855092601 5.343983442
+ 1.382300768 -2.240287277 6.792439000
+ 1.445132621 -2.691599109 7.429676026
+ 1.507964474 -3.155521657 7.191454953
+ 1.570796327 -3.577648783 6.113468227
+ 1.633628180 -3.908855525 4.326406440
+ 1.696460033 -4.110837235 2.040661900
+ 1.759291886 -4.160404057 -0.477626840
+ 1.822123739 -4.052064683 -2.936575167
+ 1.884955592 -3.798619184 -5.051347997
+ 1.947787445 -3.429696029 -6.576207401
+ 2.010619298 -2.988390547 -7.332346000
+ 2.073451151 -2.526367898 -7.228480223
+ 2.136283004 -2.097961365 -6.271936183
+ 2.199114858 -1.753908884 -4.568960171
+ 2.261946711 -1.535415076 -2.314123056
+ 2.324778564 -1.469197662 0.230153754
+ 2.387610417 -1.564078476 2.761863469
+ 2.450442270 -1.809520038 4.972532009
+ 2.513274123 -2.176304947 6.581698361
+ 2.576105976 -2.619327928 7.369072046
+ 2.638937829 -3.082242736 7.200869631
+ 2.701769682 -3.503501849 6.047385643
+ 2.764601535 -3.823167726 3.989720592
+ 2.827433388 -3.989777340 1.214684827
+ 2.890265241 -3.966517945 -2.001887206
+ 2.953097094 -3.736025222 -5.321964767
+ 3.015928947 -3.303241013 -8.379756402
+ 3.078760801 -2.695955240 -10.820370974
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/coeffs.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/coeffs.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..478cffec045c1a8bfd01d84cb123d22f99f8168b
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/coeffs.data.reference
@@ -0,0 +1,231 @@
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.000000 0.000000 1
+ 2 0.000000 0.000000 2
+ 3 0.000000 0.000000 3
+ 4 0.000000 0.000000 4
+ 5 0.000000 0.000000 5
+ 6 0.000000 0.000000 6
+ 7 0.000000 0.000000 7
+ 8 0.000000 0.000000 8
+ 9 0.000000 0.000000 9
+ 10 0.000000 0.000000 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.219197 0.219197 1
+ 2 -0.970366 -0.970366 2
+ 3 -0.884094 -0.884094 3
+ 4 -0.421298 -0.421298 4
+ 5 -0.590820 -0.590820 5
+ 6 0.748809 0.748809 6
+ 7 0.576392 0.576392 7
+ 8 0.715341 0.715341 8
+ 9 0.786645 0.786645 9
+ 10 -0.381816 -0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.305152 0.391107 1
+ 2 -1.461895 -1.953423 2
+ 3 -1.350614 -1.817134 3
+ 4 -0.589608 -0.757918 4
+ 5 -0.834473 -1.078125 5
+ 6 1.174985 1.601160 6
+ 7 0.948813 1.321234 7
+ 8 1.024273 1.333206 8
+ 9 1.148264 1.509884 9
+ 10 -0.689625 -0.997434 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.421218 0.653351 1
+ 2 -1.946133 -2.914610 2
+ 3 -1.788707 -2.664892 3
+ 4 -0.812257 -1.257555 4
+ 5 -1.146186 -1.769612 5
+ 6 1.540202 2.270638 6
+ 7 1.220946 1.765213 7
+ 8 1.401662 2.156440 8
+ 9 1.564119 2.395830 9
+ 10 -0.857540 -1.193370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.448007 0.528372 1
+ 2 -2.433590 -3.895961 2
+ 3 -2.239120 -3.590362 3
+ 4 -0.861012 -1.007276 4
+ 5 -1.209573 -1.399733 5
+ 6 1.931358 3.104824 6
+ 7 1.535645 2.479741 7
+ 8 1.472935 1.686754 8
+ 9 1.639154 1.864258 9
+ 10 -1.086629 -1.773897 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441146 0.413704 1
+ 2 -2.895058 -4.740930 2
+ 3 -2.593087 -4.008954 3
+ 4 -0.858951 -0.850710 4
+ 5 -1.239599 -1.359702 5
+ 6 2.140456 2.976852 6
+ 7 1.611231 1.913575 7
+ 8 1.562246 1.919487 8
+ 9 1.789475 2.390761 9
+ 10 -1.071904 -1.013004 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.441948 0.445955 1
+ 2 -3.365271 -5.716337 2
+ 3 -2.979506 -4.911603 3
+ 4 -0.867479 -0.910117 4
+ 5 -1.269466 -1.418805 5
+ 6 2.410784 3.762420 6
+ 7 1.766861 2.545012 7
+ 8 1.621663 1.918750 8
+ 9 1.870932 2.278215 9
+ 10 -1.136982 -1.462370 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.383175 0.030542 1
+ 2 -3.758763 -6.119715 2
+ 3 -3.154779 -4.206413 3
+ 4 -0.874583 -0.917208 4
+ 5 -1.387569 -2.096189 5
+ 6 2.602191 3.750634 6
+ 7 1.994254 3.358610 7
+ 8 1.747113 2.499816 8
+ 9 1.915919 2.185842 9
+ 10 -1.282146 -2.153134 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.296543 -0.309884 1
+ 2 -4.141493 -6.820603 2
+ 3 -3.290550 -4.240951 3
+ 4 -0.837652 -0.579136 4
+ 5 -1.491646 -2.220179 5
+ 6 2.688068 3.289207 6
+ 7 2.149365 3.235145 7
+ 8 1.917967 3.113944 8
+ 9 2.038602 2.897379 9
+ 10 -1.468354 -2.771810 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.234442 -0.262361 1
+ 2 -4.548948 -7.808582 2
+ 3 -3.501952 -5.193167 3
+ 4 -0.818965 -0.669467 4
+ 5 -1.579418 -2.281596 5
+ 6 2.854156 4.182861 6
+ 7 2.360190 4.046783 7
+ 8 2.050168 3.107779 8
+ 9 2.134519 2.901856 9
+ 10 -1.691816 -3.479514 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.coeffs ves1.aux_coeffs index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0.000000 0
+ 1 0.205729 -0.052695 1
+ 2 -4.971305 -8.772526 2
+ 3 -3.756567 -6.048102 3
+ 4 -0.842988 -1.059199 4
+ 5 -1.697444 -2.759682 5
+ 6 3.054607 4.858669 6
+ 7 2.568698 4.445279 7
+ 8 2.208072 3.629202 8
+ 9 2.266734 3.456672 9
+ 10 -1.877002 -3.543669 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/colvar.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d1d516bcc2d66523125a380459cf3cee3988f789
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/colvar.data.reference
@@ -0,0 +1,24 @@
+#! FIELDS time phi ves1.bias o1.gradrms o1.gradmax
+#! SET min_phi -pi
+#! SET max_phi pi
+ 0.000000 -1.238 0.000 0.000 0.000
+ 1.000000 -1.484 0.000 0.000 0.000
+ 2.000000 -1.324 0.000 0.637 0.970
+ 3.000000 -1.334 4.716 0.637 0.970
+ 4.000000 -1.461 4.403 0.659 0.983
+ 5.000000 -1.220 6.371 0.659 0.983
+ 6.000000 -1.388 7.123 0.649 0.961
+ 7.000000 -1.548 7.766 0.649 0.961
+ 8.000000 -1.843 1.066 0.599 0.981
+ 9.000000 -2.242 -3.365 0.599 0.981
+ 10.000000 -1.148 8.387 0.439 0.847
+ 11.000000 -1.758 5.325 0.439 0.847
+ 12.000000 -1.319 12.218 0.523 0.975
+ 13.000000 -2.991 -1.159 0.523 0.975
+ 14.000000 -1.411 13.737 0.475 0.814
+ 15.000000 -2.599 -0.714 0.475 0.814
+ 16.000000 -1.461 14.602 0.451 0.755
+ 17.000000 -1.379 15.945 0.451 0.755
+ 18.000000 -1.677 10.610 0.598 0.988
+ 19.000000 -1.524 16.005 0.598 0.988
+ 20.000000 -1.200 13.955 0.585 0.965
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/combined_gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/combined_gradient.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..fd2741b6458ded2a3525e6ef0197241c4d2b8000
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/combined_gradient.data.reference
@@ -0,0 +1,210 @@
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 2.000000
+#! SET iteration 1
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.219197 1
+ 2 0.970366 2
+ 3 0.884094 3
+ 4 0.421298 4
+ 5 0.590820 5
+ 6 -0.748809 6
+ 7 -0.576392 7
+ 8 -0.715341 8
+ 9 -0.786645 9
+ 10 0.381816 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 4.000000
+#! SET iteration 2
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.171909 1
+ 2 0.983056 2
+ 3 0.933040 3
+ 4 0.336620 4
+ 5 0.487305 5
+ 6 -0.852350 6
+ 7 -0.744842 7
+ 8 -0.617866 8
+ 9 -0.723239 9
+ 10 0.615618 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 6.000000
+#! SET iteration 3
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.262244 1
+ 2 0.961187 2
+ 3 0.847758 3
+ 4 0.499637 4
+ 5 0.691487 5
+ 6 -0.669478 6
+ 7 -0.443979 7
+ 8 -0.823233 8
+ 9 -0.885946 9
+ 10 0.195936 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 8.000000
+#! SET iteration 4
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.124979 1
+ 2 0.981351 2
+ 3 0.925470 3
+ 4 -0.250280 4
+ 5 -0.369879 5
+ 6 -0.834186 6
+ 7 -0.714529 7
+ 8 0.469686 8
+ 9 0.531572 9
+ 10 0.580527 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 10.000000
+#! SET iteration 5
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.114667 1
+ 2 0.844969 2
+ 3 0.418592 3
+ 4 -0.156566 4
+ 5 -0.040031 5
+ 6 0.127972 6
+ 7 0.566166 7
+ 8 -0.232733 8
+ 9 -0.526503 9
+ 10 -0.760892 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 12.000000
+#! SET iteration 6
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.032251 1
+ 2 0.975407 2
+ 3 0.902649 3
+ 4 0.059408 4
+ 5 0.059102 5
+ 6 -0.785568 6
+ 7 -0.631437 7
+ 8 0.000738 8
+ 9 0.112546 9
+ 10 0.449365 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 14.000000
+#! SET iteration 7
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.415413 1
+ 2 0.403378 2
+ 3 -0.705190 3
+ 4 0.007091 4
+ 5 0.677384 5
+ 6 0.011786 6
+ 7 -0.813598 7
+ 8 -0.581066 8
+ 9 0.092373 9
+ 10 0.690764 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 16.000000
+#! SET iteration 8
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 0.340425 1
+ 2 0.700888 2
+ 3 0.034538 3
+ 4 -0.338072 4
+ 5 0.123991 5
+ 6 0.461427 6
+ 7 0.123465 7
+ 8 -0.614128 8
+ 9 -0.711537 9
+ 10 0.618677 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 18.000000
+#! SET iteration 9
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.047522 1
+ 2 0.987979 2
+ 3 0.952216 3
+ 4 0.090331 4
+ 5 0.061417 5
+ 6 -0.893654 6
+ 7 -0.811638 7
+ 8 0.006164 8
+ 9 -0.004477 9
+ 10 0.707703 10
+#!-------------------
+
+
+#! FIELDS idx_phi ves1.combined_gradient index
+#! SET time 20.000000
+#! SET iteration 10
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
+ 0 0.000000 0
+ 1 -0.209666 1
+ 2 0.963944 2
+ 3 0.854935 3
+ 4 0.389732 4
+ 5 0.478086 5
+ 6 -0.675807 6
+ 7 -0.398496 7
+ 8 -0.521422 8
+ 9 -0.554816 9
+ 10 0.064155 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/config b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/config
new file mode 100644
index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/config
@@ -0,0 +1,3 @@
+plumed_modules=ves
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/fes.ves1.iter-10.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/fes.ves1.iter-10.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d50483ac34516d62eac2c7fd2592ae5ef72ba0af
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/fes.ves1.iter-10.data.reference
@@ -0,0 +1,105 @@
+#! FIELDS phi ves1.fes
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET nbins_phi 100
+#! SET periodic_phi true
+ -3.141592654 20.497536200
+ -3.078760801 19.704062923
+ -3.015928947 18.925946415
+ -2.953097094 18.241634172
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+ -2.827433388 17.431435858
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+ -2.638937829 18.145285307
+ -2.576105976 18.850270868
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+ 2.450442270 20.344168898
+ 2.513274123 20.710953806
+ 2.576105976 21.153976788
+ 2.638937829 21.616891596
+ 2.701769682 22.038150709
+ 2.764601535 22.357816586
+ 2.827433388 22.524426200
+ 2.890265241 22.501166805
+ 2.953097094 22.270674081
+ 3.015928947 21.837889873
+ 3.078760801 21.230604100
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/forces.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..75ae219e0f6736a9037c0c36631fa4ee84749782
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/forces.reference
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diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..dc1819aeededff7bccd844a2538ba4d9dd273ef6
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/plumed.dat
@@ -0,0 +1,43 @@
+# vim:ft=plumed
+
+phi: TORSION ATOMS=5,7,9,15 NOPBC
+
+bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
+
+VES_LINEAR_EXPANSION ...
+ ARG=phi
+ BASIS_FUNCTIONS=bf1
+ LABEL=ves1
+ TEMP=300.0
+ GRID_BINS=100
+... VES_LINEAR_EXPANSION
+
+# NOTE: These parameters do not reflect parameters used in real simulations!
+# This is only for testing!
+#
+
+OPT_AVERAGED_SGD ...
+ BIAS=ves1
+ STRIDE=1000
+ LABEL=o1
+ STEPSIZE=1.0
+ COEFFS_FILE=coeffs.data
+ COEFFS_OUTPUT=1
+ COEFFS_FMT=%12.6f
+ FES_OUTPUT=10
+ BIAS_OUTPUT=10
+ TARGETDIST_AVERAGES_FMT=%12.6f
+ COMBINED_GRADIENT_FILE=combined_gradient.data
+ COMBINED_GRADIENT_OUTPUT=1
+ COMBINED_GRADIENT_FMT=%12.6f
+ MONITOR_INSTANTANEOUS_GRADIENT
+... OPT_AVERAGED_SGD
+
+PRINT ...
+ STRIDE=500
+ ARG=phi,ves1.bias,o1.*
+ FILE=colvar.data FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/targetdist-averages.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/targetdist-averages.data.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b6bf5b55ccca602f2814808f51085a0599e101ab
--- /dev/null
+++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/targetdist-averages.data.reference
@@ -0,0 +1,21 @@
+#! FIELDS idx_phi ves1.targetdist_averages index
+#! SET time 0.000000
+#! SET iteration 0
+#! SET type LinearBasisSet
+#! SET ndimensions 1
+#! SET ncoeffs_total 11
+#! SET shape_phi 11
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+ 5 0.000000 5
+ 6 0.000000 6
+ 7 0.000000 7
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+ 9 0.000000 9
+ 10 0.000000 10
+#!-------------------
+
+
diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/traj.gro b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/traj.gro
new file mode 100644
index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2
--- /dev/null
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+ 3NME H 18 1.164 1.213 1.472
+ 3NME CH3 19 1.200 1.009 1.496
+ 3NME HH31 20 1.118 0.938 1.493
+ 3NME HH32 21 1.284 0.953 1.454
+ 3NME HH33 22 1.230 1.031 1.598
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
+ 22
+ 1ACE HH31 1 1.491 1.569 1.138
+ 1ACE CH3 2 1.511 1.462 1.134
+ 1ACE HH32 3 1.614 1.449 1.166
+ 1ACE HH33 4 1.495 1.444 1.028
+ 1ACE C 5 1.416 1.394 1.229
+ 1ACE O 6 1.445 1.392 1.345
+ 2ALA N 7 1.299 1.357 1.181
+ 2ALA H 8 1.278 1.358 1.082
+ 2ALA CA 9 1.196 1.301 1.267
+ 2ALA HA 10 1.185 1.364 1.355
+ 2ALA CB 11 1.063 1.319 1.182
+ 2ALA HB1 12 1.057 1.248 1.100
+ 2ALA HB2 13 0.976 1.288 1.240
+ 2ALA HB3 14 1.037 1.423 1.161
+ 2ALA C 15 1.226 1.161 1.304
+ 2ALA O 16 1.317 1.094 1.258
+ 3NME N 17 1.135 1.110 1.387
+ 3NME H 18 1.064 1.174 1.419
+ 3NME CH3 19 1.121 0.972 1.429
+ 3NME HH31 20 1.163 0.900 1.358
+ 3NME HH32 21 1.177 0.954 1.520
+ 3NME HH33 22 1.016 0.942 1.428
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
+ 22
+ 1ACE HH31 1 1.528 1.537 1.077
+ 1ACE CH3 2 1.543 1.448 1.137
+ 1ACE HH32 3 1.634 1.463 1.195
+ 1ACE HH33 4 1.560 1.362 1.072
+ 1ACE C 5 1.421 1.428 1.229
+ 1ACE O 6 1.396 1.520 1.301
+ 2ALA N 7 1.355 1.314 1.219
+ 2ALA H 8 1.385 1.241 1.156
+ 2ALA CA 9 1.249 1.276 1.311
+ 2ALA HA 10 1.297 1.288 1.409
+ 2ALA CB 11 1.122 1.359 1.284
+ 2ALA HB1 12 1.072 1.325 1.193
+ 2ALA HB2 13 1.053 1.352 1.367
+ 2ALA HB3 14 1.153 1.463 1.275
+ 2ALA C 15 1.204 1.131 1.290
+ 2ALA O 16 1.225 1.070 1.185
+ 3NME N 17 1.131 1.077 1.382
+ 3NME H 18 1.104 1.132 1.463
+ 3NME CH3 19 1.083 0.939 1.380
+ 3NME HH31 20 1.012 0.925 1.298
+ 3NME HH32 21 1.168 0.871 1.372
+ 3NME HH33 22 1.036 0.915 1.475
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
+ 22
+ 1ACE HH31 1 1.543 1.468 1.123
+ 1ACE CH3 2 1.548 1.443 1.229
+ 1ACE HH32 3 1.566 1.540 1.276
+ 1ACE HH33 4 1.634 1.382 1.257
+ 1ACE C 5 1.420 1.385 1.285
+ 1ACE O 6 1.412 1.375 1.404
+ 2ALA N 7 1.324 1.361 1.200
+ 2ALA H 8 1.345 1.354 1.101
+ 2ALA CA 9 1.189 1.323 1.244
+ 2ALA HA 10 1.163 1.394 1.323
+ 2ALA CB 11 1.094 1.344 1.125
+ 2ALA HB1 12 1.098 1.270 1.045
+ 2ALA HB2 13 0.995 1.352 1.170
+ 2ALA HB3 14 1.120 1.440 1.079
+ 2ALA C 15 1.166 1.169 1.284
+ 2ALA O 16 1.055 1.145 1.330
+ 3NME N 17 1.263 1.077 1.279
+ 3NME H 18 1.356 1.102 1.247
+ 3NME CH3 19 1.246 0.942 1.335
+ 3NME HH31 20 1.142 0.911 1.345
+ 3NME HH32 21 1.293 0.868 1.270
+ 3NME HH33 22 1.292 0.934 1.434
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
+ 22
+ 1ACE HH31 1 1.508 1.417 1.043
+ 1ACE CH3 2 1.539 1.448 1.143
+ 1ACE HH32 3 1.565 1.553 1.146
+ 1ACE HH33 4 1.630 1.395 1.169
+ 1ACE C 5 1.438 1.410 1.253
+ 1ACE O 6 1.429 1.471 1.356
+ 2ALA N 7 1.348 1.327 1.217
+ 2ALA H 8 1.362 1.285 1.126
+ 2ALA CA 9 1.233 1.289 1.298
+ 2ALA HA 10 1.269 1.295 1.401
+ 2ALA CB 11 1.107 1.379 1.286
+ 2ALA HB1 12 1.057 1.360 1.191
+ 2ALA HB2 13 1.034 1.369 1.366
+ 2ALA HB3 14 1.141 1.482 1.282
+ 2ALA C 15 1.192 1.141 1.266
+ 2ALA O 16 1.220 1.089 1.156
+ 3NME N 17 1.131 1.075 1.364
+ 3NME H 18 1.117 1.126 1.450
+ 3NME CH3 19 1.090 0.931 1.376
+ 3NME HH31 20 1.156 0.880 1.446
+ 3NME HH32 21 0.996 0.929 1.431
+ 3NME HH33 22 1.090 0.874 1.283
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
+ 22
+ 1ACE HH31 1 1.587 1.386 1.166
+ 1ACE CH3 2 1.554 1.425 1.262
+ 1ACE HH32 3 1.559 1.534 1.266
+ 1ACE HH33 4 1.627 1.390 1.335
+ 1ACE C 5 1.417 1.372 1.300
+ 1ACE O 6 1.390 1.364 1.421
+ 2ALA N 7 1.334 1.344 1.205
+ 2ALA H 8 1.365 1.367 1.111
+ 2ALA CA 9 1.190 1.324 1.235
+ 2ALA HA 10 1.160 1.386 1.319
+ 2ALA CB 11 1.105 1.363 1.112
+ 2ALA HB1 12 1.129 1.297 1.029
+ 2ALA HB2 13 0.999 1.351 1.131
+ 2ALA HB3 14 1.125 1.467 1.088
+ 2ALA C 15 1.162 1.180 1.282
+ 2ALA O 16 1.054 1.128 1.258
+ 3NME N 17 1.261 1.106 1.318
+ 3NME H 18 1.349 1.152 1.336
+ 3NME CH3 19 1.250 0.960 1.324
+ 3NME HH31 20 1.264 0.908 1.229
+ 3NME HH32 21 1.322 0.926 1.399
+ 3NME HH33 22 1.153 0.923 1.357
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
+ 22
+ 1ACE HH31 1 1.614 1.382 1.173
+ 1ACE CH3 2 1.559 1.432 1.253
+ 1ACE HH32 3 1.547 1.532 1.213
+ 1ACE HH33 4 1.625 1.444 1.339
+ 1ACE C 5 1.426 1.380 1.288
+ 1ACE O 6 1.411 1.348 1.406
+ 2ALA N 7 1.325 1.370 1.200
+ 2ALA H 8 1.341 1.388 1.102
+ 2ALA CA 9 1.189 1.318 1.239
+ 2ALA HA 10 1.170 1.358 1.338
+ 2ALA CB 11 1.084 1.388 1.158
+ 2ALA HB1 12 1.113 1.369 1.055
+ 2ALA HB2 13 0.994 1.336 1.189
+ 2ALA HB3 14 1.075 1.493 1.186
+ 2ALA C 15 1.170 1.163 1.252
+ 2ALA O 16 1.097 1.103 1.171
+ 3NME N 17 1.235 1.099 1.349
+ 3NME H 18 1.305 1.153 1.399
+ 3NME CH3 19 1.220 0.964 1.393
+ 3NME HH31 20 1.315 0.912 1.406
+ 3NME HH32 21 1.168 0.953 1.489
+ 3NME HH33 22 1.178 0.897 1.318
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
+ 22
+ 1ACE HH31 1 1.555 1.419 1.126
+ 1ACE CH3 2 1.554 1.431 1.235
+ 1ACE HH32 3 1.554 1.535 1.267
+ 1ACE HH33 4 1.638 1.381 1.283
+ 1ACE C 5 1.423 1.378 1.292
+ 1ACE O 6 1.416 1.347 1.409
+ 2ALA N 7 1.322 1.351 1.211
+ 2ALA H 8 1.350 1.370 1.115
+ 2ALA CA 9 1.185 1.318 1.251
+ 2ALA HA 10 1.171 1.358 1.352
+ 2ALA CB 11 1.091 1.400 1.149
+ 2ALA HB1 12 1.059 1.346 1.060
+ 2ALA HB2 13 1.008 1.443 1.205
+ 2ALA HB3 14 1.154 1.480 1.109
+ 2ALA C 15 1.163 1.166 1.255
+ 2ALA O 16 1.060 1.108 1.214
+ 3NME N 17 1.255 1.102 1.328
+ 3NME H 18 1.335 1.159 1.354
+ 3NME CH3 19 1.246 0.964 1.369
+ 3NME HH31 20 1.154 0.913 1.344
+ 3NME HH32 21 1.323 0.899 1.327
+ 3NME HH33 22 1.251 0.953 1.477
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
+ 22
+ 1ACE HH31 1 1.559 1.326 1.133
+ 1ACE CH3 2 1.552 1.413 1.200
+ 1ACE HH32 3 1.538 1.504 1.142
+ 1ACE HH33 4 1.631 1.428 1.273
+ 1ACE C 5 1.426 1.375 1.280
+ 1ACE O 6 1.428 1.345 1.398
+ 2ALA N 7 1.319 1.363 1.209
+ 2ALA H 8 1.322 1.382 1.110
+ 2ALA CA 9 1.191 1.329 1.265
+ 2ALA HA 10 1.186 1.364 1.368
+ 2ALA CB 11 1.075 1.391 1.178
+ 2ALA HB1 12 1.098 1.383 1.072
+ 2ALA HB2 13 0.980 1.348 1.211
+ 2ALA HB3 14 1.066 1.499 1.192
+ 2ALA C 15 1.169 1.174 1.275
+ 2ALA O 16 1.086 1.118 1.203
+ 3NME N 17 1.233 1.105 1.363
+ 3NME H 18 1.312 1.150 1.405
+ 3NME CH3 19 1.242 0.956 1.350
+ 3NME HH31 20 1.219 0.899 1.440
+ 3NME HH32 21 1.165 0.918 1.284
+ 3NME HH33 22 1.333 0.921 1.301
+ 10.00000 10.00000 10.00000
+Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
+ 22
+ 1ACE HH31 1 1.622 1.459 1.287
+ 1ACE CH3 2 1.546 1.434 1.214
+ 1ACE HH32 3 1.578 1.365 1.135
+ 1ACE HH33 4 1.509 1.531 1.180
+ 1ACE C 5 1.430 1.358 1.283
+ 1ACE O 6 1.444 1.310 1.394
+ 2ALA N 7 1.315 1.370 1.215
+ 2ALA H 8 1.323 1.427 1.132
+ 2ALA CA 9 1.178 1.334 1.258
+ 2ALA HA 10 1.163 1.376 1.357
+ 2ALA CB 11 1.079 1.393 1.158
+ 2ALA HB1 12 1.096 1.348 1.060
+ 2ALA HB2 13 0.979 1.367 1.192
+ 2ALA HB3 14 1.087 1.501 1.165
+ 2ALA C 15 1.163 1.177 1.270
+ 2ALA O 16 1.073 1.114 1.216
+ 3NME N 17 1.249 1.110 1.347
+ 3NME H 18 1.324 1.165 1.388
+ 3NME CH3 19 1.242 0.964 1.360
+ 3NME HH31 20 1.325 0.920 1.416
+ 3NME HH32 21 1.151 0.938 1.414
+ 3NME HH33 22 1.221 0.913 1.266
+ 10.00000 10.00000 10.00000
diff --git a/regtest/ves/rt-opt-averaged-sgd/colvar.data.reference b/regtest/ves/rt-opt-averaged-sgd/colvar.data.reference
index d1d516bcc2d66523125a380459cf3cee3988f789..7aeeeabc0fecc81e64d9f6e774cc10fdf403636e 100644
--- a/regtest/ves/rt-opt-averaged-sgd/colvar.data.reference
+++ b/regtest/ves/rt-opt-averaged-sgd/colvar.data.reference
@@ -1,24 +1,24 @@
-#! FIELDS time phi ves1.bias o1.gradrms o1.gradmax
+#! FIELDS time phi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
- 0.000000 -1.238 0.000 0.000 0.000
- 1.000000 -1.484 0.000 0.000 0.000
- 2.000000 -1.324 0.000 0.637 0.970
- 3.000000 -1.334 4.716 0.637 0.970
- 4.000000 -1.461 4.403 0.659 0.983
- 5.000000 -1.220 6.371 0.659 0.983
- 6.000000 -1.388 7.123 0.649 0.961
- 7.000000 -1.548 7.766 0.649 0.961
- 8.000000 -1.843 1.066 0.599 0.981
- 9.000000 -2.242 -3.365 0.599 0.981
- 10.000000 -1.148 8.387 0.439 0.847
- 11.000000 -1.758 5.325 0.439 0.847
- 12.000000 -1.319 12.218 0.523 0.975
- 13.000000 -2.991 -1.159 0.523 0.975
- 14.000000 -1.411 13.737 0.475 0.814
- 15.000000 -2.599 -0.714 0.475 0.814
- 16.000000 -1.461 14.602 0.451 0.755
- 17.000000 -1.379 15.945 0.451 0.755
- 18.000000 -1.677 10.610 0.598 0.988
- 19.000000 -1.524 16.005 0.598 0.988
- 20.000000 -1.200 13.955 0.585 0.965
+ 0.000000 -1.238 0.000
+ 1.000000 -1.484 0.000
+ 2.000000 -1.324 0.000
+ 3.000000 -1.334 4.716
+ 4.000000 -1.461 4.403
+ 5.000000 -1.220 6.371
+ 6.000000 -1.388 7.123
+ 7.000000 -1.548 7.766
+ 8.000000 -1.843 1.066
+ 9.000000 -2.242 -3.365
+ 10.000000 -1.148 8.387
+ 11.000000 -1.758 5.325
+ 12.000000 -1.319 12.218
+ 13.000000 -2.991 -1.159
+ 14.000000 -1.411 13.737
+ 15.000000 -2.599 -0.714
+ 16.000000 -1.461 14.602
+ 17.000000 -1.379 15.945
+ 18.000000 -1.677 10.610
+ 19.000000 -1.524 16.005
+ 20.000000 -1.200 13.955
diff --git a/regtest/ves/rt-opt-averaged-sgd/plumed.dat b/regtest/ves/rt-opt-averaged-sgd/plumed.dat
index b5b82727dc88eca3718dff39356f610b27709f1d..339ced334ccdee58a9d2548a57f321bb1dcd6f9d 100644
--- a/regtest/ves/rt-opt-averaged-sgd/plumed.dat
+++ b/regtest/ves/rt-opt-averaged-sgd/plumed.dat
@@ -34,7 +34,7 @@ OPT_AVERAGED_SGD ...
PRINT ...
STRIDE=500
- ARG=phi,ves1.bias,o1.*
+ ARG=phi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
diff --git a/regtest/ves/rt-opt-dummy/plumed.dat b/regtest/ves/rt-opt-dummy/plumed.dat
index a07e8d63167ada378107fc6208e443e39837647d..38b7cc0c2157bdd1719da3dc9a54539f1c1bff92 100644
--- a/regtest/ves/rt-opt-dummy/plumed.dat
+++ b/regtest/ves/rt-opt-dummy/plumed.dat
@@ -33,6 +33,7 @@ OPT_DUMMY ...
HESSIAN_OUTPUT=1
HESSIAN_FMT=%12.6f
TARGETDIST_AVERAGES_FMT=%12.6f
+ MONITOR_INSTANTANEOUS_GRADIENT
... OPT_DUMMY
PRINT ...
diff --git a/src/isdb/CS2Backbone.cpp b/src/isdb/CS2Backbone.cpp
index 73d309c41c56701e949a583061d704d864521033..aab3e8ca1b43de3531b43f129024be2578716cf7 100644
--- a/src/isdb/CS2Backbone.cpp
+++ b/src/isdb/CS2Backbone.cpp
@@ -1367,15 +1367,15 @@ void CS2Backbone::init_backbone(const PDB &pdb) {
unsigned f_idx = f-res_offset;
string AN = pdb.getAtomName(allatoms[a]);
string RES = pdb.getResidueName(allatoms[a]);
- if(AN=="N") N_ [f_idx] = atm_index;
- else if(AN=="H" ||AN=="HN" ) H_ [f_idx] = atm_index;
- else if(AN=="HA"||AN=="HA1") HA_[f_idx] = atm_index;
- else if(AN=="CA" ) CA_[f_idx] = atm_index;
- else if(AN=="CB" ) CB_[f_idx] = atm_index;
- else if(AN=="C" ) C_ [f_idx] = atm_index;
- else if(AN=="O" ) O_ [f_idx] = atm_index;
+ if(AN=="N") N_[f_idx] = atm_index;
+ else if(AN=="H" ||AN=="HN" ) H_[f_idx] = atm_index;
+ else if(AN=="HA"||AN=="HA1"||AN=="HA3") HA_[f_idx] = atm_index;
+ else if(AN=="CA") CA_[f_idx] = atm_index;
+ else if(AN=="CB") CB_[f_idx] = atm_index;
+ else if(AN=="C" ) C_ [f_idx] = atm_index;
+ else if(AN=="O" ) O_ [f_idx] = atm_index;
else if(AN=="CD"&&RES=="PRO") H_[f_idx] = atm_index;
- if(is_chi1_cx(RES,AN)) CX_[f_idx] = atm_index;
+ if(is_chi1_cx(RES,AN)) CX_[f_idx] = atm_index;
}
old_size+=allatoms.size();
@@ -2190,7 +2190,7 @@ void CS2Backbone::xdist_name_map(string & name) {
else if ((name == "HN") || (name == "HT1") || (name == "H1")) name = "H";
else if ((name == "CG1")|| (name == "OG")||
(name == "SG") || (name == "OG1")) name = "CG";
- else if ((name == "HA1")) name = "HA";
+ else if ((name == "HA1")|| (name == "HA3")) name = "HA";
}
void CS2Backbone::update() {
diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp
index e17e14852fede47c3743ecc4d1e40841c4526c3f..f4f5cf422d15659635c634b74ab39bc7a3a1f59e 100644
--- a/src/ves/LinearBasisSetExpansion.cpp
+++ b/src/ves/LinearBasisSetExpansion.cpp
@@ -422,6 +422,7 @@ double LinearBasisSetExpansion::getBiasAndForces(const std::vector<double>& args
}
//
if(comm_in!=NULL) {
+ // coeffsderivs_values is not summed as the mpi Sum is done later on for the averages
comm_in->Sum(bias);
comm_in->Sum(forces);
}
@@ -468,6 +469,31 @@ void LinearBasisSetExpansion::getBasisSetValues(const std::vector<double>& args_
}
+double LinearBasisSetExpansion::getBasisSetValue(const std::vector<double>& args_values, const size_t index, std::vector<BasisFunctions*>& basisf_pntrs_in, CoeffsVector* coeffs_pntr_in) {
+ unsigned int nargs = args_values.size();
+ plumed_assert(coeffs_pntr_in->numberOfDimensions()==nargs);
+ plumed_assert(basisf_pntrs_in.size()==nargs);
+
+ std::vector<double> args_values_trsfrm(nargs);
+ std::vector< std::vector <double> > bf_values;
+ //
+ for(unsigned int k=0; k<nargs; k++) {
+ std::vector<double> tmp_val(basisf_pntrs_in[k]->getNumberOfBasisFunctions());
+ std::vector<double> tmp_der(tmp_val.size());
+ bool inside=true;
+ basisf_pntrs_in[k]->getAllValues(args_values[k],args_values_trsfrm[k],inside,tmp_val,tmp_der);
+ bf_values.push_back(tmp_val);
+ }
+ //
+ std::vector<unsigned int> indices=coeffs_pntr_in->getIndices(index);
+ double bf_value=1.0;
+ for(unsigned int k=0; k<nargs; k++) {
+ bf_value*=bf_values[k][indices[k]];
+ }
+ return bf_value;
+}
+
+
void LinearBasisSetExpansion::setupUniformTargetDistribution() {
std::vector< std::vector <double> > bf_integrals(0);
std::vector<double> targetdist_averages(ncoeffs_,0.0);
@@ -551,6 +577,7 @@ void LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid(const Grid* ta
for(Grid::index_t l=rank; l<targetdist_grid_pntr->getSize(); l+=stride) {
std::vector<double> args_values = targetdist_grid_pntr->getPoint(l);
std::vector<double> basisset_values(ncoeffs_);
+ // parallelization done over the grid -> should NOT use parallel in getBasisSetValues!!
getBasisSetValues(args_values,basisset_values,false);
double weight = integration_weights[l]*targetdist_grid_pntr->getValue(l);
for(unsigned int i=0; i<ncoeffs_; i++) {
@@ -559,7 +586,7 @@ void LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid(const Grid* ta
}
mycomm_.Sum(targetdist_averages);
// the overall constant;
- targetdist_averages[0] = 1.0;
+ targetdist_averages[0] = getBasisSetConstant();
TargetDistAverages() = targetdist_averages;
}
diff --git a/src/ves/LinearBasisSetExpansion.h b/src/ves/LinearBasisSetExpansion.h
index a7872d216c371f3fae82fafe0a54dc0c71cf959c..e4e581b1a60b46da4b51ea3e64a3f1ab87466bf1 100644
--- a/src/ves/LinearBasisSetExpansion.h
+++ b/src/ves/LinearBasisSetExpansion.h
@@ -125,6 +125,10 @@ public:
//
static void getBasisSetValues(const std::vector<double>&, std::vector<double>&, std::vector<BasisFunctions*>&, CoeffsVector*, Communicator* comm_in=NULL);
void getBasisSetValues(const std::vector<double>&, std::vector<double>&, const bool parallel=true);
+ //
+ static double getBasisSetValue(const std::vector<double>&, const size_t, std::vector<BasisFunctions*>&, CoeffsVector*);
+ double getBasisSetValue(const std::vector<double>&, const size_t);
+ double getBasisSetConstant();
// Bias grid and output stuff
void setupBiasGrid(const bool usederiv=false);
void updateBiasGrid();
@@ -224,6 +228,19 @@ void LinearBasisSetExpansion::getBasisSetValues(const std::vector<double>& args_
}
+inline
+double LinearBasisSetExpansion::getBasisSetValue(const std::vector<double>& args_values, const size_t basisset_index) {
+ return getBasisSetValue(args_values,basisset_index,basisf_pntrs_, bias_coeffs_pntr_);
+}
+
+
+inline
+double LinearBasisSetExpansion::getBasisSetConstant() {
+ std::vector<double> args_dummy(nargs_,0.0);
+ return getBasisSetValue(args_dummy,0,basisf_pntrs_, bias_coeffs_pntr_);
+}
+
+
}
}
diff --git a/src/ves/Opt_BachAveragedSGD.cpp b/src/ves/Opt_BachAveragedSGD.cpp
index eeaffda49780fdf2609d7182265c98b23dd98465..28a4ae5de277668b9b8b08043660971c4047ad4f 100644
--- a/src/ves/Opt_BachAveragedSGD.cpp
+++ b/src/ves/Opt_BachAveragedSGD.cpp
@@ -206,7 +206,7 @@ void Opt_BachAveragedSGD::registerKeywords(Keywords& keys) {
Optimizer::useHessianKeywords(keys);
Optimizer::useMaskKeywords(keys);
Optimizer::useRestartKeywords(keys);
- // Optimizer::useMonitorAveragesKeywords(keys);
+ Optimizer::useMonitorAverageGradientKeywords(keys);
Optimizer::useDynamicTargetDistributionKeywords(keys);
keys.add("hidden","COMBINED_GRADIENT_FILE","the name of output file for the combined gradient (gradient + Hessian term)");
keys.add("hidden","COMBINED_GRADIENT_OUTPUT","how often the combined gradient should be written to file. This parameter is given as the number of bias iterations. It is by default 100 if COMBINED_GRADIENT_FILE is specficed");
diff --git a/src/ves/Opt_Dummy.cpp b/src/ves/Opt_Dummy.cpp
index 35bd5ce261921209e2d9ce4a9213abab3a5a7f35..795b4502d874a668b2b05a191b26e88f5a4f9e3e 100644
--- a/src/ves/Opt_Dummy.cpp
+++ b/src/ves/Opt_Dummy.cpp
@@ -90,6 +90,7 @@ void Opt_Dummy::registerKeywords(Keywords& keys) {
//
Optimizer::useMultipleWalkersKeywords(keys);
Optimizer::useHessianKeywords(keys);
+ Optimizer::useMonitorAverageGradientKeywords(keys);
keys.addFlag("MONITOR_HESSIAN",false,"also monitor the Hessian");
}
diff --git a/src/ves/Optimizer.cpp b/src/ves/Optimizer.cpp
index b7785f3661583eb4227a37d8de19088c2e0a5a75..74f28aea5473f8c61b6ff2ed3d6725306dc8644b 100644
--- a/src/ves/Optimizer.cpp
+++ b/src/ves/Optimizer.cpp
@@ -48,6 +48,7 @@ Optimizer::Optimizer(const ActionOptions&ao):
iter_counter(0),
use_hessian_(false),
diagonal_hessian_(true),
+ monitor_instantaneous_gradient_(false),
use_mwalkers_mpi_(false),
mwalkers_mpi_single_files_(true),
dynamic_targetdists_(0),
@@ -275,12 +276,16 @@ Optimizer::Optimizer(const ActionOptions&ao):
}
}
+ if(keywords.exists("MONITOR_INSTANTANEOUS_GRADIENT")) {
+ parseFlag("MONITOR_INSTANTANEOUS_GRADIENT",monitor_instantaneous_gradient_);
+ }
+
if(keywords.exists("MONITOR_AVERAGE_GRADIENT")) {
bool monitor_aver_gradient = false;
parseFlag("MONITOR_AVERAGE_GRADIENT",monitor_aver_gradient);
if(monitor_aver_gradient) {
unsigned int averaging_exp_decay=0;
- parse("MONITOR_AVERAGES_EXP_DECAY",averaging_exp_decay);
+ parse("MONITOR_AVERAGES_GRADIENT_EXP_DECAY",averaging_exp_decay);
aver_gradient_pntrs_.clear();
for(unsigned int i=0; i<ncoeffssets_; i++) {
CoeffsVector* aver_gradient_tmp = new CoeffsVector(*gradient_pntrs_[i]);
@@ -709,9 +714,11 @@ Optimizer::Optimizer(const ActionOptions&ao):
if(ncoeffssets_==1) {
log.printf(" Output Components:\n");
log.printf(" ");
- addComponent("gradrms"); componentIsNotPeriodic("gradrms");
- log.printf(" ");
- addComponent("gradmax"); componentIsNotPeriodic("gradmax");
+ if(monitor_instantaneous_gradient_) {
+ addComponent("gradrms"); componentIsNotPeriodic("gradrms");
+ log.printf(" ");
+ addComponent("gradmax"); componentIsNotPeriodic("gradmax");
+ }
if(aver_gradient_pntrs_.size()>0) {
log.printf(" ");
addComponent("avergradrms"); componentIsNotPeriodic("avergradrms");
@@ -729,9 +736,11 @@ Optimizer::Optimizer(const ActionOptions&ao):
log.printf(" Output Components for coefficent set %u:\n",i);
std::string is=""; Tools::convert(i,is); is = "_" + coeffssetid_prefix_ + is;
log.printf(" ");
- addComponent("gradrms"+is); componentIsNotPeriodic("gradrms"+is);
- log.printf(" ");
- addComponent("gradmax"+is); componentIsNotPeriodic("gradmax"+is);
+ if(monitor_instantaneous_gradient_) {
+ addComponent("gradrms"+is); componentIsNotPeriodic("gradrms"+is);
+ log.printf(" ");
+ addComponent("gradmax"+is); componentIsNotPeriodic("gradmax"+is);
+ }
if(aver_gradient_pntrs_.size()>0) {
log.printf(" ");
addComponent("avergradrms"+is); componentIsNotPeriodic("avergradrms"+is);
@@ -837,8 +846,10 @@ void Optimizer::registerKeywords( Keywords& keys ) {
//
keys.reserveFlag("START_OPTIMIZATION_AFRESH",false,"if the iterations should be started afresh when a restart has been triggered by the RESTART keyword or the MD code.");
//
- keys.reserveFlag("MONITOR_AVERAGE_GRADIENT",false,"if the averaged gradient should be monitored.");
- keys.reserve("optional","MONITOR_AVERAGES_EXP_DECAY","use an exponentially decaying averaging with a given time constant when monitoring the averaged gradient");
+ keys.addFlag("MONITOR_INSTANTANEOUS_GRADIENT",false,"if quantities related to the instantaneous gradient should be outputted.");
+ //
+ keys.reserveFlag("MONITOR_AVERAGE_GRADIENT",false,"if the averaged gradient should be monitored and quantities related to it should be outputted.");
+ keys.reserve("optional","MONITOR_AVERAGES_GRADIENT_EXP_DECAY","use an exponentially decaying averaging with a given time constant when monitoring the averaged gradient");
//
keys.reserve("optional","TARGETDIST_STRIDE","stride for updating a target distribution that is iteratively updated during the optimization. Note that the value is given in terms of coefficent iterations.");
keys.reserve("optional","TARGETDIST_OUTPUT","how often the dynamic target distribution(s) should be written out to file. Note that the value is given in terms of coefficent iterations.");
@@ -859,8 +870,8 @@ void Optimizer::registerKeywords( Keywords& keys ) {
keys.use("UPDATE_FROM");
keys.use("UPDATE_UNTIL");
// Components that are always active
- keys.addOutputComponent("gradrms","default","the root mean square value of the coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradrms-#.");
- keys.addOutputComponent("gradmax","default","the largest absolute value of the coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradmax-#.");
+ keys.addOutputComponent("gradrms","MONITOR_INSTANTANEOUS_GRADIENT","the root mean square value of the coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradrms-#.");
+ keys.addOutputComponent("gradmax","MONITOR_INSTANTANEOUS_GRADIENT","the largest absolute value of the coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradmax-#.");
ActionWithValue::useCustomisableComponents(keys);
// keys.addOutputComponent("gradmaxidx","default","the index of the maximum absolute value of the gradient");
@@ -902,9 +913,11 @@ void Optimizer::useRestartKeywords(Keywords& keys) {
}
-void Optimizer::useMonitorAveragesKeywords(Keywords& keys) {
+void Optimizer::useMonitorAverageGradientKeywords(Keywords& keys) {
keys.use("MONITOR_AVERAGE_GRADIENT");
- keys.use("MONITOR_AVERAGES_EXP_DECAY");
+ keys.use("MONITOR_AVERAGES_GRADIENT_EXP_DECAY");
+ keys.addOutputComponent("avergradrms","MONITOR_AVERAGE_GRADIENT","the root mean square value of the averaged coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradrms-#.");
+ keys.addOutputComponent("avergradmax","MONITOR_AVERAGE_GRADIENT","the largest absolute value of the averaged coefficent gradient. For multiple biases this component is labeled using the number of the bias as gradmax-#.");
}
@@ -1074,12 +1087,15 @@ void Optimizer::updateOutputComponents() {
if(!fixed_stepsize_) {
getPntrToComponent("stepsize")->set( getCurrentStepSize(0) );
}
- getPntrToComponent("gradrms")->set( gradient_pntrs_[0]->getRMS() );
- size_t gradient_maxabs_idx=0;
- getPntrToComponent("gradmax")->set( gradient_pntrs_[0]->getMaxAbsValue(gradient_maxabs_idx) );
+ if(monitor_instantaneous_gradient_) {
+ getPntrToComponent("gradrms")->set( gradient_pntrs_[0]->getRMS() );
+ size_t gradient_maxabs_idx=0;
+ getPntrToComponent("gradmax")->set( gradient_pntrs_[0]->getMaxAbsValue(gradient_maxabs_idx) );
+ }
if(aver_gradient_pntrs_.size()>0) {
getPntrToComponent("avergradrms")->set( aver_gradient_pntrs_[0]->getRMS() );
- getPntrToComponent("avergradmax")->set( aver_gradient_pntrs_[0]->getMaxAbsValue(gradient_maxabs_idx) );
+ size_t avergradient_maxabs_idx=0;
+ getPntrToComponent("avergradmax")->set( aver_gradient_pntrs_[0]->getMaxAbsValue(avergradient_maxabs_idx) );
}
}
else {
@@ -1088,12 +1104,15 @@ void Optimizer::updateOutputComponents() {
if(!fixed_stepsize_) {
getPntrToComponent("stepsize"+is)->set( getCurrentStepSize(i) );
}
- getPntrToComponent("gradrms"+is)->set( gradient_pntrs_[i]->getRMS() );
- size_t gradient_maxabs_idx=0;
- getPntrToComponent("gradmax"+is)->set( gradient_pntrs_[i]->getMaxAbsValue(gradient_maxabs_idx) );
+ if(monitor_instantaneous_gradient_) {
+ getPntrToComponent("gradrms"+is)->set( gradient_pntrs_[i]->getRMS() );
+ size_t gradient_maxabs_idx=0;
+ getPntrToComponent("gradmax"+is)->set( gradient_pntrs_[i]->getMaxAbsValue(gradient_maxabs_idx) );
+ }
if(aver_gradient_pntrs_.size()>0) {
getPntrToComponent("avergradrms"+is)->set( aver_gradient_pntrs_[0]->getRMS() );
- getPntrToComponent("avergradmax"+is)->set( aver_gradient_pntrs_[0]->getMaxAbsValue(gradient_maxabs_idx) );
+ size_t avergradient_maxabs_idx=0;
+ getPntrToComponent("avergradmax"+is)->set( aver_gradient_pntrs_[0]->getMaxAbsValue(avergradient_maxabs_idx) );
}
}
}
diff --git a/src/ves/Optimizer.h b/src/ves/Optimizer.h
index 6e49dc2b1ed6d45d1ed2bba2d71d9a4492cf7f3d..c0209c214e47bd2d51071519396e921b7b3bbd11 100644
--- a/src/ves/Optimizer.h
+++ b/src/ves/Optimizer.h
@@ -67,6 +67,8 @@ private:
bool diagonal_hessian_;
bool hessian_covariance_from_averages_;
//
+ bool monitor_instantaneous_gradient_;
+ //
bool use_mwalkers_mpi_;
bool mwalkers_mpi_single_files_;
//
@@ -161,7 +163,7 @@ public:
static void useDynamicStepSizeKeywords(Keywords&);
static void useMaskKeywords(Keywords&);
static void useRestartKeywords(Keywords&);
- static void useMonitorAveragesKeywords(Keywords&);
+ static void useMonitorAverageGradientKeywords(Keywords&);
static void useDynamicTargetDistributionKeywords(Keywords&);
static void useReweightFactorKeywords(Keywords&);
//
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 55b6aea87afb78e74aa716b7bad7f7b20341db1a..328ace1e1c0ed7519ebdad03977642f0b6c07035 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -2698,6 +2698,7 @@ pages = {3999--4000},
Pages = {773--781},
Publisher = {Curran Associates, Inc., Red Hook, NY},
Title = {Non-strongly-convex smooth stochastic approximation with convergence rate O(1/n)},
+ Url = {http://papers.nips.cc/paper/4900-non-strongly-convex-smooth-stochastic-approximation-with-convergence-rate-o1n.pdf},
Year = {2013}
}