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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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10
src/XTC/dump_xtc.cpp
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@ -68,7 +68,8 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
// allocate global array for atom coords
bigint n = group->count(igroup);
if (n > MAXSMALLINT) error->all("Too many atoms for dump xtc");
if (n > MAXSMALLINT/3/sizeof(float))
error->all("Too many atoms for dump xtc");
natoms = static_cast<int> (n);
coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
@ -138,6 +139,9 @@ void DumpXTC::write_header(bigint nbig)
{
if (nbig > MAXSMALLINT) error->all("Too many atoms for dump xtc");
int n = nbig;
if (update->ntimestep > MAXSMALLINT)
error->all("Too big a timestep for dump xtc");
int ntimestep = update->ntimestep;
// all procs realloc coords if total count grew
@ -154,8 +158,8 @@ void DumpXTC::write_header(bigint nbig)
int tmp = XTC_MAGIC;
xdr_int(&xd,&tmp);
xdr_int(&xd,&n);
xdr_int(&xd,&update->ntimestep);
float time_value = update->ntimestep * update->dt;
xdr_int(&xd,&ntimestep);
float time_value = ntimestep * update->dt;
xdr_float(&xd,&time_value);
// cell basis vectors