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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5415 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-12-20 15:45:23 +00:00
parent 94d3b7fb0e
commit 287ac442f6
1 changed files with 15 additions and 0 deletions
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15
src/fix_setforce.cpp
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@ -165,6 +165,21 @@ void FixSetForce::init()
if (strcmp(update->integrate_style,"respa") == 0)
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// cannot use non-zero forces for a minimization since no energy is integrated
// use fix addforce instead
int flag = 0;
if (update->whichflag == 2) {
if (xstyle == EQUAL || xstyle == ATOM) flag = 1;
if (ystyle == EQUAL || ystyle == ATOM) flag = 1;
if (zstyle == EQUAL || zstyle == ATOM) flag = 1;
if (xstyle == CONSTANT && xvalue != 0.0) flag = 1;
if (ystyle == CONSTANT && yvalue != 0.0) flag = 1;
if (zstyle == CONSTANT && zvalue != 0.0) flag = 1;
}
if (flag)
error->all("Cannot use non-zero forces in an energy minimization");
}
/* ---------------------------------------------------------------------- */