Searched refs:wl_delta (Results 1 – 9 of 9) sorted by relevance
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | df_history.cpp | 49 dfhist->wl_delta = 0; in init_df_history() 91 df_dest->wl_delta = df_source->wl_delta; in copy_df_history() 142 dfhist->wl_delta = 0; in done_df_history()
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H A D | state.h | 203 real wl_delta; //!< current wang-landau delta member
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | expanded.cpp | 78 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights() 303 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating() 392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights() 412 dfhist->wl_delta); in UpdateWeights() 416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights() 1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile() 1541 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics() 1542 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics() 1549 dfhist->wl_delta = in ExpandedEnsembleDynamics() 1561 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
H A D | expanded.cpp | 85 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights() 310 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating() 399 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights() 419 dfhist->wl_delta); in UpdateWeights() 423 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights() 1197 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile() 1583 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics() 1584 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics() 1591 dfhist->wl_delta = in ExpandedEnsembleDynamics() 1603 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
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H A D | expanded.cpp.preplumed | 78 dfhist->wl_delta = expand->init_wl_delta; 303 if (dfhist->wl_delta > expand->equil_wl_delta) 392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; 412 dfhist->wl_delta); 416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); 423 di = (real)1.0 + dfhist->wl_delta*(real)p_k[i]; 1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); 1542 …/* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less … 1544 && (dfhist->wl_delta < expand->init_wl_delta)) 1551 dfhist->wl_delta = [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
H A D | expanded.cpp | 85 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights() 310 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating() 399 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights() 419 dfhist->wl_delta); in UpdateWeights() 423 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights() 1197 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile() 1581 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics() 1582 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics() 1589 dfhist->wl_delta = in ExpandedEnsembleDynamics() 1601 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
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H A D | expanded.cpp.preplumed | 78 dfhist->wl_delta = expand->init_wl_delta; 303 if (dfhist->wl_delta > expand->equil_wl_delta) 392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; 412 dfhist->wl_delta); 416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); 423 di = (real)1.0 + dfhist->wl_delta*(real)p_k[i]; 1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); 1540 …/* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less … 1542 && (dfhist->wl_delta < expand->init_wl_delta)) 1549 dfhist->wl_delta = [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
H A D | distribute.cpp | 166 dd_bcast(dd, sizeof(real), &dfhist->wl_delta); in dd_distribute_dfhist()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
H A D | checkpoint.cpp | 1861 ret = do_cpte_real(xd, part, i, fflags, &dfhist->wl_delta, list); in do_cpt_df_hist()
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