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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10053 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-08 21:43:17 +00:00
parent 00fe31ddd4
commit 3e5c7ae60f
2 changed files with 7 additions and 0 deletions
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6
lib/atc/ATC_TransferHardy.cpp
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@ -1589,6 +1589,7 @@ namespace ATC {
//int tag_i = (lammpsInterface_->atom_tag())[lammps_i];
for (int j = 0; j < numneigh[lammps_i]; j++) {
int lammps_j = firstneigh[lammps_i][j];
lammps_j &= NEIGHMASK;
//int tag_j = (lammpsInterface_->atom_tag())[lammps_j];
//if (lammps_i > lammps_j) continue; // skip a > b pairs
//if (tag_i > tag_j) continue; // skip a > b pairs
@ -1741,6 +1742,7 @@ namespace ATC {
int lammps_i = internalToAtom_(i);
for (int k = 0; k < numneigh[lammps_i]; k++) {
int j = firstneigh[lammps_i][k];
j &= NEIGHMASK;
pair_ij.first = lammps_i;
pair_ij.second = j;
pairMapIterator = pairMap_.find(pair_ij);
@ -1900,6 +1902,7 @@ namespace ATC {
periodicity_correction(xaI);
for (int k = 0; k < numneigh[lammps_j]; ++k) {
int lammps_k = firstneigh[lammps_j][k];
lammps_k &= NEIGHMASK;
// first atom location
xb.copy(xPointer_[lammps_k],3);
double * xk = xatom[lammps_k];
@ -1960,6 +1963,7 @@ namespace ATC {
xa.copy(xPointer_[lammps_j],3);
for (int k = 0; k < numneigh[lammps_j]; ++k) {
int lammps_k = firstneigh[lammps_j][k];
lammps_k &= NEIGHMASK;
//if (lammps_k < lammps_j) continue; // full neighbor list
// second (neighbor) atom location
xb.copy(xPointer_[lammps_k],3);
@ -2070,6 +2074,7 @@ namespace ATC {
periodicity_correction(xaI);
for (int k = 0; k < numneigh[lammps_j]; ++k) {
int lammps_k = firstneigh[lammps_j][k];
lammps_k &= NEIGHMASK;
// first atom location
xb.copy(xPointer_[lammps_k],3);
double * xk = xatom[lammps_k];
@ -2121,6 +2126,7 @@ namespace ATC {
xa.copy(xPointer_[lammps_j],3);
for (int k = 0; k < numneigh[lammps_j]; ++k) {
int lammps_k = firstneigh[lammps_j][k];
lammps_k &= NEIGHMASK;
//if (lammps_k < lammps_j) continue; // full neighbor list
// second (neighbor) atom location
xb.copy(xPointer_[lammps_k],3);

1
lib/atc/LammpsInterface.h
View File

@ -5,6 +5,7 @@
#include <stdlib.h>
#include "mpi.h"
#include "../../src/lammps.h"
#include "../../src/lmptype.h"
#include "ATC_TypeDefs.h"