ICODE-ADC/lammps
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more local buffers removed and file error status added.

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This commit is contained in:
Axel Kohlmeyer
2020-06-04 19:46:35 -04:00
parent 62ee8d41f3
commit 54a8b4e08b
15 changed files with 152 additions and 146 deletions
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6
src/pair.cpp
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@ -33,6 +33,8 @@
#include "memory.h"
#include "math_const.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -1639,7 +1641,9 @@ void Pair::write_file(int narg, char **arg)
FILE *fp;
if (me == 0) {
fp = fopen(arg[6],"a");
if (fp == NULL) error->one(FLERR,"Cannot open pair_write file");
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open pair_write file {}: {}",
arg[6], utils::getsyserror()));
fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style,itype,jtype);
if (style == RLINEAR)