tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #996 from marshallmcdonnell/fix_tail_in_gcmc

Browse Source 
Fixes #995: Added tail correction to fix gcmc
This commit is contained in:
Steve Plimpton
2018-07-25 08:41:37 -06:00
committed by GitHub
parent bf83e55cfa eee0df45dd
commit 45532b7106
2 changed files with 9 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/fix_gcmc.txt
View File

@ -349,7 +349,7 @@ in the context of NVT dynamics.
NOTE: If the density of the cell is initially very small or zero, and
increases to a much larger density after a period of equilibration,
then certain quantities that are only calculated once at the start
(kspace parameters, tail corrections) may no longer be accurate. The
(kspace parameters) may no longer be accurate. The
solution is to start a new simulation after the equilibrium density
has been reached.

8
src/MC/fix_gcmc.cpp
View File

@ -1589,6 +1589,7 @@ void FixGCMC::attempt_atomic_deletion_full()
}
}
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full();
if (random_equal->uniform() <
@ -1607,6 +1608,7 @@ void FixGCMC::attempt_atomic_deletion_full()
if (q_flag) atom->q[i] = q_tmp;
}
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
energy_stored = energy_before;
}
update_gas_atoms_list();
@ -1700,6 +1702,7 @@ void FixGCMC::attempt_atomic_insertion_full()
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full();
if (energy_after < MAXENERGYTEST &&
@ -1712,6 +1715,7 @@ void FixGCMC::attempt_atomic_insertion_full()
atom->natoms--;
if (proc_flag) atom->nlocal--;
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
energy_stored = energy_before;
}
update_gas_atoms_list();
@ -1949,6 +1953,7 @@ void FixGCMC::attempt_molecule_deletion_full()
}
}
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full();
// energy_before corrected by energy_intra
@ -1981,6 +1986,7 @@ void FixGCMC::attempt_molecule_deletion_full()
}
}
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
}
update_gas_atoms_list();
delete[] tmpmask;
@ -2151,6 +2157,7 @@ void FixGCMC::attempt_molecule_insertion_full()
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full();
// energy_after corrected by energy_intra
@ -2181,6 +2188,7 @@ void FixGCMC::attempt_molecule_insertion_full()
} else i++;
}
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
}
update_gas_atoms_list();
}