diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index cef59b3a63..372f4e4e31 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -316,9 +316,10 @@ void DynamicalMatrix::calculateMatrix() void DynamicalMatrix::writeMatrix(double **dynmat) { - if (me != 0) - return; + if (me != 0 || fp == NULL) return; + // print file comment lines + if (!binaryflag && fp) { clearerr(fp); for (int i = 0; i < 3; i++) { diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h index 187968c8f7..56de814e97 100644 --- a/src/USER-PHONON/dynamical_matrix.h +++ b/src/USER-PHONON/dynamical_matrix.h @@ -54,10 +54,10 @@ namespace LAMMPS_NS { double conv_mass; double del; 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 me; - bigint dynlen; int *groupmap; int compressed; // 1 if dump file is written compressed, 0 no @@ -71,4 +71,4 @@ namespace LAMMPS_NS { #endif //LMP_DYNAMICAL_MATRIX_H -#endif \ No newline at end of file +#endif