diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt index 832c5718ab..5e0574b390 100644 --- a/doc/src/Section_errors.txt +++ b/doc/src/Section_errors.txt @@ -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 diff --git a/src/min.cpp b/src/min.cpp index 79d7d6a8bd..d308efb848 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -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); } } @@ -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 diff --git a/src/min.h b/src/min.h index 464018e825..021198bc09 100644 --- a/src/min.h +++ b/src/min.h @@ -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