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Address akohlmey comments

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This commit is contained in:
Aidan Thompson
2025-04-21 10:06:50 -06:00
parent d5c4f9c158
commit 7bfc15ff2c
2 changed files with 4 additions and 5 deletions
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4
doc/src/Modify_pair.rst
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@ -46,6 +46,8 @@ Here is a brief list of some the class methods in the Pair class that
+---------------------------------+------------------------------------------------------------------------+ +---------------------------------+------------------------------------------------------------------------+
| compute_inner/middle/outer | versions of compute used by rRESPA | | compute_inner/middle/outer | versions of compute used by rRESPA |
+---------------------------------+------------------------------------------------------------------------+ +---------------------------------+------------------------------------------------------------------------+
| compute_atomic_energy | energy of one atom, equivalent to per-atom energy |
+---------------------------------+------------------------------------------------------------------------+
| memory_usage | return estimated amount of memory used by the pair style | | memory_usage | return estimated amount of memory used by the pair style |
+---------------------------------+------------------------------------------------------------------------+ +---------------------------------+------------------------------------------------------------------------+
| modify_params | process arguments to pair_modify command | | modify_params | process arguments to pair_modify command |
@ -122,3 +124,5 @@ setting.
+---------------------------------+-------------------------------------------------------------+---------+ +---------------------------------+-------------------------------------------------------------+---------+
| spinflag | 1 if compatible with spin kspace_style | 0 | | spinflag | 1 if compatible with spin kspace_style | 0 |
+---------------------------------+-------------------------------------------------------------+---------+ +---------------------------------+-------------------------------------------------------------+---------+
| atomic_energy_enable | 1 if compute_atomic_energy() routine exists | 0 |
+---------------------------------+-------------------------------------------------------------+---------+

5
src/MC/fix_sgcmc.cpp
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@ -163,7 +163,6 @@ FixSemiGrandCanonicalMC::FixSemiGrandCanonicalMC(LAMMPS *_lmp, int narg, char **
if (iarg + 1 + atom->ntypes > narg) if (iarg + 1 + atom->ntypes > narg)
utils::missing_cmd_args(FLERR, "fix sgcmc variance", error); utils::missing_cmd_args(FLERR, "fix sgcmc variance", error);
iarg++; iarg++;
// printf("variance iarg = %d narg = %d\n", iarg, narg);
kappa = utils::numeric(FLERR, arg[iarg], false, lmp); kappa = utils::numeric(FLERR, arg[iarg], false, lmp);
if (kappa < 0) error->all(FLERR, "Variance constraint parameter must not be negative."); if (kappa < 0) error->all(FLERR, "Variance constraint parameter must not be negative.");
@ -185,7 +184,6 @@ FixSemiGrandCanonicalMC::FixSemiGrandCanonicalMC(LAMMPS *_lmp, int narg, char **
utils::logmesg(lmp, " SGC - Target concentration of species {}: {}\n", i, utils::logmesg(lmp, " SGC - Target concentration of species {}: {}\n", i,
targetConcentration[i]); targetConcentration[i]);
} }
// printf("variance iarg = %d narg = %d\n", iarg, narg);
} else if (strcmp(arg[iarg], "serial") == 0) { } else if (strcmp(arg[iarg], "serial") == 0) {
// Switch off second rejection. // Switch off second rejection.
serialMode = true; serialMode = true;
@ -1032,7 +1030,6 @@ double FixSemiGrandCanonicalMC::computeEnergyChangeEatom(int flipAtom, int oldSp
{ {
double Eold, Enew, deltaE; double Eold, Enew, deltaE;
// printf("In computeEnergyChangeEatom()\n");
// Calculate old atomic energy of selected atom // Calculate old atomic energy of selected atom
Eold = force->pair->compute_atomic_energy(flipAtom, neighborList); Eold = force->pair->compute_atomic_energy(flipAtom, neighborList);
@ -1064,8 +1061,6 @@ double FixSemiGrandCanonicalMC::computeEnergyChangeEatom(int flipAtom, int oldSp
deltaE = Enew - Eold; deltaE = Enew - Eold;
// printf("In computeEnergyChangeEatom() deltaE = %g\n", deltaE);
return deltaE; return deltaE;
} }