diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 64831e726f..84f06a3acd 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -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_atomic_energy | energy of one atom, equivalent to per-atom energy | ++---------------------------------+------------------------------------------------------------------------+ | memory_usage | return estimated amount of memory used by the pair style | +---------------------------------+------------------------------------------------------------------------+ | modify_params | process arguments to pair_modify command | @@ -122,3 +124,5 @@ setting. +---------------------------------+-------------------------------------------------------------+---------+ | spinflag | 1 if compatible with spin kspace_style | 0 | +---------------------------------+-------------------------------------------------------------+---------+ +| atomic_energy_enable | 1 if compute_atomic_energy() routine exists | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ diff --git a/src/MC/fix_sgcmc.cpp b/src/MC/fix_sgcmc.cpp index cc990f375a..c081d84f2d 100644 --- a/src/MC/fix_sgcmc.cpp +++ b/src/MC/fix_sgcmc.cpp @@ -163,7 +163,6 @@ FixSemiGrandCanonicalMC::FixSemiGrandCanonicalMC(LAMMPS *_lmp, int narg, char ** if (iarg + 1 + atom->ntypes > narg) utils::missing_cmd_args(FLERR, "fix sgcmc variance", error); iarg++; - // printf("variance iarg = %d narg = %d\n", iarg, narg); kappa = utils::numeric(FLERR, arg[iarg], false, lmp); 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, targetConcentration[i]); } - // printf("variance iarg = %d narg = %d\n", iarg, narg); } else if (strcmp(arg[iarg], "serial") == 0) { // Switch off second rejection. serialMode = true; @@ -1032,7 +1030,6 @@ double FixSemiGrandCanonicalMC::computeEnergyChangeEatom(int flipAtom, int oldSp { double Eold, Enew, deltaE; - // printf("In computeEnergyChangeEatom()\n"); // Calculate old atomic energy of selected atom Eold = force->pair->compute_atomic_energy(flipAtom, neighborList); @@ -1064,8 +1061,6 @@ double FixSemiGrandCanonicalMC::computeEnergyChangeEatom(int flipAtom, int oldSp deltaE = Enew - Eold; - // printf("In computeEnergyChangeEatom() deltaE = %g\n", deltaE); - return deltaE; }