diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..d5ed9cd37331d40602624e78691f857cca92156f --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/gradient.data.reference @@ -0,0 +1,210 @@ +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.219197 -0.219197 1 + 2 0.970366 0.970366 2 + 3 0.884094 0.884094 3 + 4 0.421298 0.421298 4 + 5 0.590820 0.590820 5 + 6 -0.748809 -0.748809 6 + 7 -0.576392 -0.576392 7 + 8 -0.715341 -0.715341 8 + 9 -0.786645 -0.786645 9 + 10 0.381816 0.381816 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.171909 -0.171909 1 + 2 0.983056 0.983056 2 + 3 0.933040 0.933040 3 + 4 0.336620 0.336620 4 + 5 0.487305 0.487305 5 + 6 -0.852350 -0.852350 6 + 7 -0.744842 -0.744842 7 + 8 -0.617866 -0.617866 8 + 9 -0.723239 -0.723239 9 + 10 0.615618 0.615618 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.262470 -0.262470 1 + 2 0.961283 0.961283 2 + 3 0.849109 0.849109 3 + 4 0.501037 0.501037 4 + 5 0.694439 0.694439 5 + 6 -0.674944 -0.674944 6 + 7 -0.456423 -0.456423 7 + 8 -0.826382 -0.826382 8 + 9 -0.887287 -0.887287 9 + 10 0.215323 0.215323 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.123003 0.123003 1 + 2 0.981481 0.981481 2 + 3 0.927275 0.927275 3 + 4 -0.236129 -0.236129 4 + 5 -0.330226 -0.330226 5 + 6 -0.841343 -0.841343 6 + 7 -0.729958 -0.729958 7 + 8 0.397544 0.397544 8 + 9 0.432305 0.432305 9 + 10 0.601249 0.601249 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.106083 0.106083 1 + 2 0.847417 0.847417 2 + 3 0.444583 0.444583 3 + 4 -0.113081 -0.113081 4 + 5 0.025722 0.025722 5 + 6 0.065616 0.065616 6 + 7 0.508739 0.508739 7 + 8 -0.276699 -0.276699 8 + 9 -0.535793 -0.535793 9 + 10 -0.746272 -0.746272 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.031729 -0.031729 1 + 2 0.975444 0.975444 2 + 3 0.903083 0.903083 3 + 4 0.058812 0.058812 4 + 5 0.076991 0.076991 5 + 6 -0.786761 -0.786761 6 + 7 -0.632645 -0.632645 7 + 8 -0.082751 -0.082751 8 + 9 -0.073628 -0.073628 9 + 10 0.448875 0.448875 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.414884 0.414884 1 + 2 0.568606 0.568606 2 + 3 -0.002782 -0.002782 3 + 4 0.008683 0.008683 4 + 5 0.680270 0.680270 5 + 6 -0.225628 -0.225628 6 + 7 -0.813633 -0.813633 7 + 8 -0.581092 -0.581092 8 + 9 0.007020 0.007020 9 + 10 0.690771 0.690771 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.373431 0.373431 1 + 2 0.754956 0.754956 2 + 3 0.254162 0.254162 3 + 4 -0.332883 -0.332883 4 + 5 0.134220 0.134220 5 + 6 0.026195 0.026195 6 + 7 -0.171032 -0.171032 7 + 8 -0.626246 -0.626246 8 + 9 -0.715567 -0.715567 9 + 10 0.635181 0.635181 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.042175 -0.042175 1 + 2 0.988022 0.988022 2 + 3 0.952455 0.952455 3 + 4 0.081463 0.081463 4 + 5 0.115095 0.115095 5 + 6 -0.894387 -0.894387 6 + 7 -0.815592 -0.815592 7 + 8 -0.140542 -0.140542 8 + 9 -0.155619 -0.155619 9 + 10 0.718466 0.718466 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.204695 -0.204695 1 + 2 0.965411 0.965411 2 + 3 0.866280 0.866280 3 + 4 0.384645 0.384645 4 + 5 0.518469 0.518469 5 + 6 -0.715888 -0.715888 6 + 7 -0.534349 -0.534349 7 + 8 -0.591051 -0.591051 8 + 9 -0.595595 -0.595595 9 + 10 0.345874 0.345874 10 +#!------------------- + + diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/plumed.dat index 6f21242f9f709b22d3bfc11b921bd31ac16956d2..e97db4661016ebf126fb5d55ad92457367c37e1c 100644 --- 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 @@ -27,6 +27,9 @@ OPT_AVERAGED_SGD ... FES_OUTPUT=10 BIAS_OUTPUT=10 TARGETDIST_AVERAGES_FMT=%12.6f + GRADIENT_FILE=gradient.data + GRADIENT_OUTPUT=1 + GRADIENT_FMT=%12.6f COMBINED_GRADIENT_FILE=combined_gradient.data COMBINED_GRADIENT_OUTPUT=1 COMBINED_GRADIENT_FMT=%12.6f diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..48996868f0db0186cdff3040621b6e3d0e025e8f --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/gradient.data.reference @@ -0,0 +1,210 @@ +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.219197 -0.219197 1 + 2 0.970366 0.970366 2 + 3 0.884094 0.884094 3 + 4 0.421298 0.421298 4 + 5 0.590820 0.590820 5 + 6 -0.748809 -0.748809 6 + 7 -0.576392 -0.576392 7 + 8 -0.715341 -0.715341 8 + 9 -0.786645 -0.786645 9 + 10 0.381816 0.381816 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.171909 -0.195553 1 + 2 0.983056 0.976711 2 + 3 0.933040 0.908567 3 + 4 0.336620 0.378959 4 + 5 0.487305 0.539063 5 + 6 -0.852350 -0.800580 6 + 7 -0.744842 -0.660617 7 + 8 -0.617866 -0.666603 8 + 9 -0.723239 -0.754942 9 + 10 0.615618 0.498717 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.262470 -0.217859 1 + 2 0.961283 0.971569 2 + 3 0.849109 0.888748 3 + 4 0.501037 0.419652 4 + 5 0.694439 0.590855 5 + 6 -0.674944 -0.758701 6 + 7 -0.456423 -0.592552 7 + 8 -0.826382 -0.719863 8 + 9 -0.887287 -0.799057 9 + 10 0.215323 0.404252 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.123003 -0.132643 1 + 2 0.981481 0.974047 2 + 3 0.927275 0.898380 3 + 4 -0.236129 0.255707 4 + 5 -0.330226 0.360584 5 + 6 -0.841343 -0.779362 6 + 7 -0.729958 -0.626904 7 + 8 0.397544 -0.440511 8 + 9 0.432305 -0.491216 9 + 10 0.601249 0.453501 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.106083 -0.084898 1 + 2 0.847417 0.948721 2 + 3 0.444583 0.807620 3 + 4 -0.113081 0.181949 4 + 5 0.025722 0.293612 5 + 6 0.065616 -0.610366 6 + 7 0.508739 -0.399775 7 + 8 -0.276699 -0.407749 8 + 9 -0.535793 -0.500132 9 + 10 -0.746272 0.213547 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.031729 -0.076037 1 + 2 0.975444 0.953175 2 + 3 0.903083 0.823531 3 + 4 0.058812 0.161426 4 + 5 0.076991 0.257509 5 + 6 -0.786761 -0.639765 6 + 7 -0.632645 -0.438587 7 + 8 -0.082751 -0.353583 8 + 9 -0.073628 -0.429048 9 + 10 0.448875 0.252768 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.414884 -0.005905 1 + 2 0.568606 0.898236 2 + 3 -0.002782 0.705486 3 + 4 0.008683 0.139606 4 + 5 0.680270 0.317903 5 + 6 -0.225628 -0.580603 6 + 7 -0.813633 -0.492165 7 + 8 -0.581092 -0.386084 8 + 9 0.007020 -0.366752 9 + 10 0.690771 0.315340 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 0.373431 0.041512 1 + 2 0.754956 0.880326 2 + 3 0.254162 0.649070 3 + 4 -0.332883 0.080545 4 + 5 0.134220 0.294943 5 + 6 0.026195 -0.504753 6 + 7 -0.171032 -0.452023 7 + 8 -0.626246 -0.416104 8 + 9 -0.715567 -0.410354 9 + 10 0.635181 0.355320 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.042175 0.032213 1 + 2 0.988022 0.892292 2 + 3 0.952455 0.682780 3 + 4 0.081463 0.080647 4 + 5 0.115095 0.274959 5 + 6 -0.894387 -0.548046 6 + 7 -0.815592 -0.492420 7 + 8 -0.140542 -0.385486 8 + 9 -0.155619 -0.382050 9 + 10 0.718466 0.395670 10 +#!------------------- + + +#! FIELDS idx_phi ves1.gradient ves1.aver_gradient index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi 11 + 0 0.000000 0.000000 0 + 1 -0.204695 0.008523 1 + 2 0.965411 0.899604 2 + 3 0.866280 0.701130 3 + 4 0.384645 0.111047 4 + 5 0.518469 0.299310 5 + 6 -0.715888 -0.564830 6 + 7 -0.534349 -0.496613 7 + 8 -0.591051 -0.406043 8 + 9 -0.595595 -0.403405 9 + 10 0.345874 0.390690 10 +#!------------------- + + diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat index 71a804221f69fa4bfe898ffbc814bfa51352eeea..f65539b1cfc3c54bfc7c534c04e3b9171908684f 100644 --- a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/plumed.dat @@ -27,6 +27,9 @@ OPT_AVERAGED_SGD ... FES_OUTPUT=10 BIAS_OUTPUT=10 TARGETDIST_AVERAGES_FMT=%12.6f + GRADIENT_FILE=gradient.data + GRADIENT_OUTPUT=1 + GRADIENT_FMT=%12.6f COMBINED_GRADIENT_FILE=combined_gradient.data COMBINED_GRADIENT_OUTPUT=1 COMBINED_GRADIENT_FMT=%12.6f