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Added protection against using charges without full_energy

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13538 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-07-07 23:50:37 +00:00
parent cd4d1ec7da
commit c368b5f988
1 changed files with 14 additions and 2 deletions
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16
src/MC/fix_gcmc.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
Contributing author: Paul Crozier, Aidan Thompson (SNL)
------------------------------------------------------------------------- */
#include "math.h"
@ -380,7 +380,8 @@ void FixGCMC::init()
(force->pair->single_enable == 0) ||
(force->pair_match("hybrid",0)) ||
(force->pair_match("eam",0)) ||
(domain->triclinic == 1)) {
(domain->triclinic == 1) ||
(atom->q != NULL)) {
full_flag = true;
if (comm->me == 0)
error->warning(FLERR,"Fix gcmc using full_energy option");
@ -608,10 +609,12 @@ void FixGCMC::pre_exchange()
if (regionflag) volume = region_volume;
else volume = domain->xprd * domain->yprd * domain->zprd;
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
if (full_flag) {
@ -641,10 +644,12 @@ void FixGCMC::pre_exchange()
}
}
}
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
} else {
@ -735,10 +740,12 @@ void FixGCMC::attempt_atomic_translation()
MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world);
if (success_all) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ntranslation_successes += 1.0;
}
@ -945,10 +952,12 @@ void FixGCMC::attempt_molecule_translation()
x[i][2] += com_displace[2];
}
}
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
ntranslation_successes += 1.0;
}
@ -1041,10 +1050,12 @@ void FixGCMC::attempt_molecule_rotation()
n++;
}
}
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
update_gas_atoms_list();
nrotation_successes += 1.0;
}
@ -1935,6 +1946,7 @@ double FixGCMC::energy_full()
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
atom->nghost = 0;
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (modify->n_pre_neighbor) modify->pre_neighbor();