Merge pull request #996 from marshallmcdonnell/fix_tail_in_gcmc (45532b71) · Commits · 郑智淋 / lammps

doc/src/fix_gcmc.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -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.

src/MC/fix_gcmc.cpp

+8 −0

Original line number	Diff line number	Diff line
		@@ -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();
		}

Admin message