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fix int vs. bigint issue and add NULL file pointer check to dynamical_matrix

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Axel Kohlmeyer
2019-03-01 09:46:13 -05:00
parent 30ee2f3d78
commit 5ecbb8bd01
2 changed files with 6 additions and 5 deletions
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5
src/USER-PHONON/dynamical_matrix.cpp
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@ -316,9 +316,10 @@ void DynamicalMatrix::calculateMatrix()
void DynamicalMatrix::writeMatrix(double **dynmat) void DynamicalMatrix::writeMatrix(double **dynmat)
{ {
if (me != 0) if (me != 0 || fp == NULL) return;
return;
// print file comment lines // print file comment lines
if (!binaryflag && fp) { if (!binaryflag && fp) {
clearerr(fp); clearerr(fp);
for (int i = 0; i < 3; i++) { for (int i = 0; i < 3; i++) {

4
src/USER-PHONON/dynamical_matrix.h
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@ -54,10 +54,10 @@ namespace LAMMPS_NS {
double conv_mass; double conv_mass;
double del; double del;
int igroup,groupbit; int igroup,groupbit;
int gcount; // number of atoms in group bigint gcount; // number of atoms in group
bigint dynlen; // rank of dynamical matrix
int scaleflag; int scaleflag;
int me; int me;
bigint dynlen;
int *groupmap; int *groupmap;
int compressed; // 1 if dump file is written compressed, 0 no int compressed; // 1 if dump file is written compressed, 0 no