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 +#! 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+X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 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..6f21242f9f709b22d3bfc11b921bd31ac16956d2 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat @@ -0,0 +1,44 @@ +# 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 + 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 @@ +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-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 + -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 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0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 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..71a804221f69fa4bfe898ffbc814bfa51352eeea --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-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_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 + -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 + 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0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 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 + 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-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 +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-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