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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7615 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-01-31 00:36:58 +00:00
parent 5ffc4b9bc1
commit 670b92333d
2 changed files with 24 additions and 18 deletions
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8
src/USER-MISC/pair_tersoff_table.cpp
View File

@ -129,6 +129,14 @@ void PairTersoffTable::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
if (jnum > leadingDimensionInteractionList) {
char errmsg[256];
sprintf(errmsg,"Too many neighbors for interaction list: %d vs %d.\n"
"Check your system or increase 'leadingDimensionInteractionList'",
jnum, leadingDimensionInteractionList);
error->one(FLERR,errmsg);
}
// Pre-calculate gteta and cutoff function
for (int neighbor_j = 0; neighbor_j < jnum; neighbor_j++) {

30
tools/binary2txt.cpp
View File

@ -20,14 +20,19 @@
// Creates: file1.txt file2.txt ...
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
// this should match setting in src/lmptype.h
typedef int64_t bigint;
#include "stdint.h"
#define __STDC_FORMAT_MACROS
#include "inttypes.h"
main(int narg, char **arg)
typedef int tagint;
typedef int64_t bigint;
#define BIGINT_FORMAT "%" PRId64
int main(int narg, char **arg)
{
int i,j,k,m,n;
bigint ntimestep,natoms;
@ -41,7 +46,7 @@ main(int narg, char **arg)
if (narg == 1) {
printf("Syntax: binary2txt file1 file2 ...\n");
exit(1);
return 1;
}
// loop over files
@ -52,7 +57,7 @@ main(int narg, char **arg)
FILE *fp = fopen(arg[iarg],"rb");
if (!fp) {
printf("ERROR: Could not open %s\n",arg[iarg]);
exit(1);
return 1;
}
n = strlen(arg[iarg]) + 1 + 4;
@ -93,17 +98,10 @@ main(int narg, char **arg)
fread(&size_one,sizeof(int),1,fp);
fread(&nchunk,sizeof(int),1,fp);
if (sizeof(bigint) == 8) {
fprintf(fptxt,"ITEM: TIMESTEP\n");
fprintf(fptxt,"%ld\n",ntimestep);
fprintf(fptxt,BIGINT_FORMAT "\n",ntimestep);
fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n");
fprintf(fptxt,"%ld\n",natoms);
} else if (sizeof(bigint) == 4) {
fprintf(fptxt,"ITEM: TIMESTEP\n");
fprintf(fptxt,"%d\n",ntimestep);
fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n");
fprintf(fptxt,"%d\n",natoms);
}
fprintf(fptxt,BIGINT_FORMAT "\n",natoms);
m = 0;
for (int idim = 0; idim < 3; idim++) {
@ -156,12 +154,12 @@ main(int narg, char **arg)
}
}
if (sizeof(bigint) == 8) printf(" %ld",ntimestep);
else if (sizeof(bigint) == 4) printf(" %d",ntimestep);
printf(" " BIGINT_FORMAT,ntimestep);
fflush(stdout);
}
printf("\n");
}
if (buf) delete [] buf;
return 0;
}