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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14401 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-12-23 17:21:50 +00:00
parent 10c246dddb
commit f0cd77adef
4 changed files with 3 additions and 3 deletions
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1
src/MANYBODY/pair_comb.cpp
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@ -1790,7 +1790,6 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
if (mask[i] & groupbit)
eneg += qf[i];
}
double enegtot;
MPI_Allreduce(&eneg,&enegtot,1,MPI_DOUBLE,MPI_SUM,world);
return enegtot;
}

1
src/MANYBODY/pair_comb.h
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@ -37,6 +37,7 @@ class PairComb : public Pair {
double memory_usage();
virtual double yasu_char(double *, int &);
double enegtot;
protected:
struct Param {

3
src/MANYBODY/pair_comb3.cpp
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@ -604,7 +604,7 @@ void PairComb3::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = fopen(file,"r");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open COMB3 potential file %s",file);
@ -3426,7 +3426,6 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
}
}
double enegtot;
MPI_Allreduce(&eneg,&enegtot,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Bcast(&enegtot,1,MPI_DOUBLE,0,world);
return enegtot;

1
src/MANYBODY/pair_comb3.h
View File

@ -36,6 +36,7 @@ class PairComb3 : public Pair {
double init_one(int, int);
double memory_usage();
virtual double combqeq(double *, int &);
double enegtot;
// general potential parameters
protected: