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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12798 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-11-26 16:03:06 +00:00
parent f3edd49c9c
commit eb8b18913b
1 changed files with 5 additions and 21 deletions
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26
src/USER-MISC/fix_pimd.cpp
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@ -653,31 +653,15 @@ void FixPIMD::comm_exec(double **ptr)
for(int i=0; i<nsend; i++)
{
int index = atom->map(tag_send[i]);
#define ERR_HEAD "FEYNMAN|"
#define ERR_LAST "Aborted in \"fix pimd\""
#define _ECHO if(universe->me==0 && screen) fprintf(screen,
#define _END );
if(index<0)
{
_ECHO "%s Error: Atom %d is missing at world [%d] rank [%d] required by rank [%d].\n",
ERR_HEAD, tag_send[i], universe->iworld, comm->me, plan_recv[iplan] _END
char error_line[256];
sprintf(error_line, "Atom %d is missing at world [%d] rank [%d] required by rank [%d].\n",
tag_send[i], universe->iworld, comm->me, plan_recv[iplan]);
/* --------------------------------------------------------------------------------------------------- */
char fname[100];
sprintf(fname,"err_%d_%d.xyz", universe->iworld, comm->me);
FILE *fp = fopen(fname,"w");
int n = atom->nlocal + atom->nghost;
fprintf(fp,"%d\n\n", n);
for(int i=0; i<atom->nlocal; i++) fprintf(fp, "O %lf %lf %lf %d\n", atom->x[i][0], atom->x[i][1], atom->x[i][2],atom->tag[i]);
for(int i=nlocal; i<n; i++) fprintf(fp, "H %lf %lf %lf %d\n", atom->x[i][0], atom->x[i][1], atom->x[i][2],atom->tag[i]);
fclose(fp);
/* --------------------------------------------------------------------------------------------------- */
error->universe_one(FLERR,ERR_LAST);
error->universe_one(FLERR,error_line);
}
memcpy(wrap_ptr, ptr[index], ncpy);