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Commit 47857e3f authored by Omar Valsson's avatar Omar Valsson
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Regtest for Legendre scaled

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regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile 0 → 100644
+ 1
− 0
View file @ 47857e3f
include ../../scripts/test.make
regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference 0 → 100644
+ 106
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View file @ 47857e3f
#! FIELDS phi2 ves1.bias der_phi2
#! SET min_phi2 -pi
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
-3.141592654 -9.695634873 -143.876631181
-3.078760801 -2.763908175 -80.248724746
-3.015928947 0.781068521 -35.376009797
-2.953097094 1.992955022 -5.390156079
-2.890265241 1.701049733 12.993512501
-2.827433388 0.544878708 22.541402115
-2.764601535 -0.995153331 25.561668570
-2.701769682 -2.570722667 23.959179684
-2.638937829 -3.941848548 19.285716871
-2.576105976 -4.956167357 12.785701486
-2.513274123 -5.530946477 5.437720791
-2.450442270 -5.637582297 -2.007882101
-2.387610417 -5.288343092 -8.995100239
-2.324778564 -4.525133146 -15.131792864
-2.261946711 -3.410069494 -20.162419446
-2.199114858 -2.017677089 -23.943753459
-2.136283004 -0.428521939 -26.423361168
-2.073451151 1.275884994 -27.620640092
-2.010619298 3.017067766 -27.610220941
-1.947787445 4.722591864 -26.507545869
-1.884955592 6.328228147 -24.456444621
-1.822123739 7.779394476 -21.618538827
-1.759291886 9.031984785 -18.164313061
-1.696460033 10.052685454 -14.265699571
-1.633628180 10.818869512 -10.090031579
-1.570796327 11.318150292 -5.795227962
-1.507964474 11.547667806 -1.526079751
-1.445132621 11.513173188 2.588483609
-1.382300768 11.227969137 6.437263014
-1.319468915 10.711757273 9.927901118
-1.256637061 9.989436798 12.987337197
-1.193805208 9.089892733 15.561699435
-1.130973355 8.044806273 17.615722152
-1.068141502 6.887514563 19.131769077
-1.005309649 5.651942225 20.108537643
-0.942477796 4.371622504 20.559513284
-0.879645943 3.078821719 20.511236954
-0.816814090 1.803776908 20.001443443
-0.753982237 0.574053131 19.077122717
-0.691150384 -0.585976244 17.792551227
-0.628318531 -1.655525730 16.207335135
-0.565486678 -2.617672311 14.384502554
-0.502654825 -3.459512576 12.388677225
-0.439822972 -4.172208393 10.284361608
-0.376991118 -4.750928784 8.134353061
-0.314159265 -5.194696982 5.998312718
-0.251327412 -5.506152790 3.931502730
-0.188495559 -5.691241215 1.983703866
-0.125663706 -5.758838977 0.198321904
-0.062831853 -5.720330956 -1.388312076
0.000000000 -5.589148819 -2.747445534
0.062831853 -5.380284127 -3.858213473
0.125663706 -5.109788056 -4.707756362
0.188495559 -4.794269548 -5.291153362
0.251327412 -4.450403240 -5.611179607
0.314159265 -4.094457888 -5.677898533
0.376991118 -3.741855252 -5.508102226
0.439822972 -3.406768537 -5.124614638
0.502654825 -3.101768494 -4.555474129
0.565486678 -2.837524211 -3.833013275
0.628318531 -2.622564442 -2.992855131
0.691150384 -2.463104113 -2.072846225
0.753982237 -2.362939288 -1.111947464
0.816814090 -2.323412587 -0.149104798
0.879645943 -2.343449607 0.777877945
0.942477796 -2.419665501 1.633441363
1.005309649 -2.546539442 2.385325060
1.068141502 -2.716653248 3.005551703
1.130973355 -2.920989033 3.471318005
1.193805208 -3.149279332 3.765770485
1.256637061 -3.390401787 3.878644490
1.319468915 -3.632809138 3.806745775
1.382300768 -3.864984014 3.554254889
1.445132621 -4.075906786 3.132835848
1.507964474 -4.255523656 2.561531910
1.570796327 -4.395201081 1.866432816
1.633628180 -4.488151758 1.080099654
1.696460033 -4.529816527 0.240735362
1.759291886 -4.518185907 -0.608908907
1.822123739 -4.454044415 -1.422899114
1.884955592 -4.341120423 -2.153760328
1.947787445 -4.186124089 -2.754397749
2.010619298 -3.998655824 -3.180296191
2.073451151 -3.790967903 -3.391994418
2.136283004 -3.577562139 -3.357827482
2.199114858 -3.374607100 -3.056926751
2.261946711 -3.199159077 -2.482463709
2.324778564 -3.068172049 -1.645119770
2.387610417 -2.997283073 -0.576760378
2.450442270 -2.999361090 0.665712569
2.513274123 -3.082808846 1.996360278
2.576105976 -3.249609714 3.296093502
2.638937829 -3.493113518 4.408485505
2.701769682 -3.795558134 5.135556153
2.764601535 -4.125326571 5.233576852
2.827433388 -4.433942553 4.408951390
2.890265241 -4.652811240 2.314233232
2.953097094 -4.689715719 -1.455654451
3.015928947 -4.425084229 -7.366923892
3.078760801 -3.708047826 -15.950074743
3.141592654 -2.352313282 0.000000000
regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference 0 → 100644
+ 231
− 0
View file @ 47857e3f
#! 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 -0.292893 -0.292893 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 -0.439340 -0.585786 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 -0.585786 -0.878680 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 -0.732233 -1.171573 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 -0.878680 -1.464466 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 -1.025126 -1.757359 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 -1.171573 -2.050253 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 -1.318019 -2.343146 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 -1.464466 -2.636039 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 -1.610913 -2.928932 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
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference 0 → 100644
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View file @ 47857e3f
#! 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 2.898
4.000000 -1.461 2.870
5.000000 -1.220 4.000
6.000000 -1.388 4.395
7.000000 -1.548 5.429
8.000000 -1.843 2.658
9.000000 -2.242 -2.722
10.000000 -1.148 5.658
11.000000 -1.758 5.700
12.000000 -1.319 7.508
13.000000 -2.991 -0.479
14.000000 -1.411 8.705
15.000000 -2.599 -4.372
16.000000 -1.461 9.510
17.000000 -1.379 9.787
18.000000 -1.677 8.873
19.000000 -1.524 10.702
20.000000 -1.200 8.587
regtest/ves/rt-le-1d-legendre-scaled-welltempered/config 0 → 100644
+ 3
− 0
View file @ 47857e3f
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 "
regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! 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
1.507964474 17.414700181
1.570796327 17.569116693
1.633628180 17.672073729
1.696460033 17.718513257
1.759291886 17.706186274
1.822123739 17.635923920
1.884955592 17.511804628
1.947787445 17.341197981
2.010619298 17.134665867
2.073451151 16.905701617
2.136283004 16.670288178
2.199114858 16.446256933
2.261946711 16.252429558
2.324778564 16.107526433
2.387610417 16.028826388
2.450442270 16.030564225
2.513274123 16.122054351
2.576105976 16.305531079
2.638937829 16.573698662
2.701769682 16.906987054
2.764601535 17.270512529
2.827433388 17.610745939
2.890265241 17.851895281
2.953097094 17.892013617
3.015928947 17.598848084
3.078760801 16.805450904
3.141592654 15.305578844
regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference 0 → 100644
+ 504
− 0
View file @ 47857e3f
22
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regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference 0 → 100644
+ 210
− 0
View file @ 47857e3f
#! 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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 0.292893 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
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference 0 → 100644
+ 220
− 0
View file @ 47857e3f
#! 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
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat 0 → 100644
+ 51
− 0
View file @ 47857e3f
# 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
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference 0 → 100644
+ 231
− 0
View file @ 47857e3f
#! 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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 1.000000 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
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! 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
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! 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
regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro 0 → 100644
+ 525
− 0
View file @ 47857e3f
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