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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8256 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-11 21:51:59 +00:00
parent 962180d609
commit b1723e1714
1 changed files with 20 additions and 0 deletions
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20
src/respa.cpp
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@ -251,6 +251,26 @@ void Respa::init()
if (modify->nfix == 0 && comm->me == 0)
error->warning(FLERR,"No fixes defined, atoms won't move");
// 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;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1;
if (shakeflag) {
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");
}
// create fix needed for storing atom-based respa level forces
// will delete it at end of run