Loading doc/src/Section_errors.txt +6 −0 Original line number Diff line number Diff line Loading @@ -11171,6 +11171,12 @@ Self-explanatory. :dd If the fix changes the timestep, the dump dcd file will not reflect the change. :dd {Energy due to X extra global DOFs will be included in minimizer energies} :dt When using fixes like box/relax, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. Thus the printed converged energy may be different from the total potential energy. :dd {Energy tally does not account for 'zero yes'} :dt The energy removed by using the 'zero yes' flag is not accounted Loading src/min.cpp +8 −1 Original line number Diff line number Diff line Loading @@ -187,6 +187,8 @@ void Min::setup(int flag) update->minimize_style); if (flag) { fprintf(screen," Unit style : %s\n", update->unit_style); fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep); timer->print_timeout(screen); } } Loading @@ -196,7 +198,12 @@ void Min::setup(int flag) // cannot be done in init() b/c update init() is before modify init() nextra_global = modify->min_dof(); if (nextra_global) fextra = new double[nextra_global]; if (nextra_global) { fextra = new double[nextra_global]; if (comm->me == 0 && screen) fprintf(screen,"WARNING: Energy due to %d extra global DOFs will" " be included in minimizer energies\n",nextra_global); } // compute for potential energy Loading src/min.h +6 −0 Original line number Diff line number Diff line Loading @@ -123,6 +123,12 @@ Minimization requires that neigh_modify settings be delay = 0, every = changed them and will restore them to their original values after the minimization. W: Energy due to X extra global DOFs will be included in minimizer energies When using fixes like box/relax, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. Thus the printed converged energy may be different from the total potential energy. E: Minimization could not find thermo_pe compute This compute is created by the thermo command. It must have been Loading Loading
doc/src/Section_errors.txt +6 −0 Original line number Diff line number Diff line Loading @@ -11171,6 +11171,12 @@ Self-explanatory. :dd If the fix changes the timestep, the dump dcd file will not reflect the change. :dd {Energy due to X extra global DOFs will be included in minimizer energies} :dt When using fixes like box/relax, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. Thus the printed converged energy may be different from the total potential energy. :dd {Energy tally does not account for 'zero yes'} :dt The energy removed by using the 'zero yes' flag is not accounted Loading
src/min.cpp +8 −1 Original line number Diff line number Diff line Loading @@ -187,6 +187,8 @@ void Min::setup(int flag) update->minimize_style); if (flag) { fprintf(screen," Unit style : %s\n", update->unit_style); fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep); timer->print_timeout(screen); } } Loading @@ -196,7 +198,12 @@ void Min::setup(int flag) // cannot be done in init() b/c update init() is before modify init() nextra_global = modify->min_dof(); if (nextra_global) fextra = new double[nextra_global]; if (nextra_global) { fextra = new double[nextra_global]; if (comm->me == 0 && screen) fprintf(screen,"WARNING: Energy due to %d extra global DOFs will" " be included in minimizer energies\n",nextra_global); } // compute for potential energy Loading
src/min.h +6 −0 Original line number Diff line number Diff line Loading @@ -123,6 +123,12 @@ Minimization requires that neigh_modify settings be delay = 0, every = changed them and will restore them to their original values after the minimization. W: Energy due to X extra global DOFs will be included in minimizer energies When using fixes like box/relax, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. Thus the printed converged energy may be different from the total potential energy. E: Minimization could not find thermo_pe compute This compute is created by the thermo command. It must have been Loading
