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Commit 066ddc35 authored by Omar Valsson's avatar Omar Valsson
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Regtests for MONITOR_AVERAGE_GRADIENT

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regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/Makefile 0 → 100644
+ 1
− 0
View file @ 066ddc35
include ../../scripts/test.make
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/bias.ves1.iter-10.data.reference 0 → 100644
+ 105
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View file @ 066ddc35
#! 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
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/coeffs.data.reference 0 → 100644
+ 231
− 0
View file @ 066ddc35
#! 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
#!-------------------
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/colvar.data.reference 0 → 100644
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#! 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
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/combined_gradient.data.reference 0 → 100644
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− 0
View file @ 066ddc35
#! 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
#!-------------------
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/config 0 → 100644
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− 0
View file @ 066ddc35
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-opt-averaged-sgd-monitor-aver-grad-exp-decay/fes.ves1.iter-10.data.reference 0 → 100644
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− 0
View file @ 066ddc35
#! 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
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regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/forces.reference 0 → 100644
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regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat 0 → 100644
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View file @ 066ddc35
# 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_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
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/targetdist-averages.data.reference 0 → 100644
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View file @ 066ddc35
#! 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
#!-------------------
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/traj.gro 0 → 100644
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− 0
View file @ 066ddc35
This diff is collapsed.
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/Makefile 0 → 100644
+ 1
− 0
View file @ 066ddc35
include ../../scripts/test.make
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/bias.ves1.iter-10.data.reference 0 → 100644
+ 105
− 0
View file @ 066ddc35
#! 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
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/coeffs.data.reference 0 → 100644
+ 231
− 0
View file @ 066ddc35
#! 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
#!-------------------
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/colvar.data.reference 0 → 100644
+ 24
− 0
View file @ 066ddc35
#! 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
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/combined_gradient.data.reference 0 → 100644
+ 210
− 0
View file @ 066ddc35
#! 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
#!-------------------
regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/config 0 → 100644
+ 3
− 0
View file @ 066ddc35
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-opt-averaged-sgd-monitor-aver-grad/fes.ves1.iter-10.data.reference 0 → 100644
+ 105
− 0
View file @ 066ddc35
#! 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
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regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/forces.reference 0 → 100644
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regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat 0 → 100644
+ 43
− 0
View file @ 066ddc35
# 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_AVERAGE_GRADIENT
... OPT_AVERAGED_SGD
PRINT ...
STRIDE=500
ARG=phi,ves1.bias,o1.*
FILE=colvar.data FMT=%6.3f
... PRINT
ENDPLUMED
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