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add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep

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This commit is contained in:
Axel Kohlmeyer
2023-11-23 12:37:49 -05:00
parent ee0c5dc121
commit 77db8e422a
3 changed files with 15 additions and 11 deletions
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4
doc/src/fix_adapt_fep.rst
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@ -307,7 +307,9 @@ the :doc:`run <run>` command. This fix is not invoked during
Restrictions
""""""""""""
none
The keyword "scale yes" is not supported for scaling per-atom parameters
diameter and change. You can use :doc:`fix adapt <fix_adapt>` for those.
Related commands
""""""""""""""""

18
src/FEP/fix_adapt_fep.cpp
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@ -40,8 +40,8 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
enum{PAIR,KSPACE,ATOM};
enum{DIAMETER,CHARGE};
enum{PAIR, KSPACE, ATOM};
enum{DIAMETER, CHARGE};
/* ---------------------------------------------------------------------- */
@ -165,21 +165,21 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
FixAdaptFEP::~FixAdaptFEP()
{
for (int m = 0; m < nadapt; m++) {
delete [] adapt[m].var;
delete[] adapt[m].var;
if (adapt[m].which == PAIR) {
delete [] adapt[m].pstyle;
delete [] adapt[m].pparam;
delete[] adapt[m].pstyle;
delete[] adapt[m].pparam;
memory->destroy(adapt[m].array_orig);
}
}
delete [] adapt;
delete[] adapt;
// check nfix in case all fixes have already been deleted
if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
if (id_fix_chg && modify->nfix) modify->delete_fix(id_fix_chg);
delete [] id_fix_diam;
delete [] id_fix_chg;
delete[] id_fix_diam;
delete[] id_fix_chg;
}
/* ---------------------------------------------------------------------- */
@ -434,6 +434,8 @@ void FixAdaptFEP::change_settings()
} else if (ad->which == ATOM) {
if (scaleflag)
error->all(FLERR, "Keyword 'scale yes' is not supported with fix adapt/fep for 'atom'");
// reset radius from diameter
// also scale rmass to new value

4
src/fix_adapt.cpp
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@ -39,8 +39,8 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
enum{PAIR,KSPACE,ATOM,BOND,ANGLE};
enum{DIAMETER,CHARGE};
enum{PAIR, KSPACE, ATOM, BOND, ANGLE};
enum{DIAMETER, CHARGE};
/* ---------------------------------------------------------------------- */