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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8313 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-19 00:00:13 +00:00
parent bb48c5ccdc
commit 44a8e24e2a
1 changed files with 3 additions and 15 deletions
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16
src/respa.cpp
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@ -251,25 +251,13 @@ void Respa::init()
if (modify->nfix == 0 && comm->me == 0) if (modify->nfix == 0 && comm->me == 0)
error->warning(FLERR,"No fixes defined, atoms won't move"); error->warning(FLERR,"No fixes defined, atoms won't move");
// incorrect pressures when using rRESPA with fix SHAKE // warn about incorrect pressures when using rRESPA with fix SHAKE
// error if also using fix npt or fix nph or fix press/berendsen
// otherwise just warn
int shakeflag = 0; int shakeflag = 0;
for (int i = 0; i < modify->nfix; i++) for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1; if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1;
if (shakeflag) { if (shakeflag && comm->me == 0)
int errorflag = 0;
for (int i = 0; i < modify->nfix; i++)
if (strstr(modify->fix[i]->style,"npt") == modify->fix[i]->style ||
strstr(modify->fix[i]->style,"nph") == modify->fix[i]->style ||
strstr(modify->fix[i]->style,"press/berendsen") == 0)
errorflag = 1;
if (errorflag)
error->all(FLERR,"Fix shake with rRESPA computes invalid pressures");
else if (comm->me == 0)
error->warning(FLERR,"Fix shake with rRESPA computes invalid pressures"); error->warning(FLERR,"Fix shake with rRESPA computes invalid pressures");
}
// create fix needed for storing atom-based respa level forces // create fix needed for storing atom-based respa level forces
// will delete it at end of run // will delete it at end of run