From aa705f6122cf08da89538aaa81aae0d7f691f178 Mon Sep 17 00:00:00 2001
From: Marshall McDonnell <mcdonnellmt@ornl.gov>
Date: Wed, 11 Jul 2018 15:59:48 -0400
Subject: [PATCH] Added tail correction to fix gcmc
---
src/MC/fix_gcmc.cpp | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 6221e6d52c..b40ce6a1b3 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -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();
}
--
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