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print warning about minimization energy with fix box/relax

This commit is contained in:
Axel Kohlmeyer 2017-05-03 15:33:22 -04:00
parent 8f9cb3590a
commit 7f49ee8fd7
3 changed files with 20 additions and 1 deletions
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6
doc/src/Section_errors.txt
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@ -11171,6 +11171,12 @@ Self-explanatory. :dd
If the fix changes the timestep, the dump dcd file will not If the fix changes the timestep, the dump dcd file will not
reflect the change. :dd 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 {Energy tally does not account for 'zero yes'} :dt
The energy removed by using the 'zero yes' flag is not accounted The energy removed by using the 'zero yes' flag is not accounted

9
src/min.cpp
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@ -187,6 +187,8 @@ void Min::setup(int flag)
update->minimize_style); update->minimize_style);
if (flag) { if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style); fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",
update->ntimestep);
timer->print_timeout(screen); 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() // cannot be done in init() b/c update init() is before modify init()
nextra_global = modify->min_dof(); 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 // compute for potential energy

6
src/min.h
View File

@ -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 changed them and will restore them to their original values after the
minimization. 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 E: Minimization could not find thermo_pe compute
This compute is created by the thermo command. It must have been This compute is created by the thermo command. It must have been