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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9748 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-03 19:58:40 +00:00
parent 17acdd4096
commit 8ddd160c3c
2 changed files with 4 additions and 6 deletions
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6
src/write_data.cpp
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@ -140,8 +140,8 @@ void WriteData::write(char *file)
if (natoms) atoms(); if (natoms) atoms();
if (natoms) velocities(); if (natoms) velocities();
if (atom->nbonds) bonds(); if (nbonds) bonds();
if (atom->nangles) angles(); if (nangles) angles();
if (atom->ndihedrals) dihedrals(); if (atom->ndihedrals) dihedrals();
if (atom->nimpropers) impropers(); if (atom->nimpropers) impropers();
@ -167,14 +167,12 @@ void WriteData::header()
if (atom->nbonds || atom->nbondtypes) { if (atom->nbonds || atom->nbondtypes) {
nbonds_local = atom->avec->pack_bond(NULL); nbonds_local = atom->avec->pack_bond(NULL);
bigint nbonds;
MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds); fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
fprintf(fp,"%d bond types\n",atom->nbondtypes); fprintf(fp,"%d bond types\n",atom->nbondtypes);
} }
if (atom->nangles || atom->nangletypes) { if (atom->nangles || atom->nangletypes) {
nangles_local = atom->avec->pack_angle(NULL); nangles_local = atom->avec->pack_angle(NULL);
bigint nangles;
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
fprintf(fp,BIGINT_FORMAT " angles\n",nangles); fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
fprintf(fp,"%d angle types\n",atom->nangletypes); fprintf(fp,"%d angle types\n",atom->nangletypes);

4
src/write_data.h
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@ -34,8 +34,8 @@ class WriteData : protected Pointers {
private: private:
int me,nprocs; int me,nprocs;
FILE *fp; FILE *fp;
bigint nbonds_local; bigint nbonds_local,nbonds;
bigint nangles_local; bigint nangles_local,nangles;
void header(); void header();
void type_arrays(); void type_arrays();