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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2577 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-02-12 20:42:48 +00:00
parent e102f446a8
commit 291fb3b1d3
2 changed files with 5 additions and 5 deletions
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4
src/pair.cpp
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@ -285,11 +285,11 @@ void Pair::ev_setup(int eflag, int vflag)
}
}
// if vflag_global = 2
// if vflag_global = 2 and pair::compute() calls virial_compute()
// compute global virial via (F dot r) instead of via pairwise summation
// unset other flags as appropriate
if (vflag_global == 2) {
if (vflag_global == 2 && no_virial_compute == 0) {
vflag_fdotr = 1;
vflag_global = 0;
if (vflag_atom == 0) vflag_either = 0;

6
src/pair_hybrid.cpp
View File

@ -71,14 +71,14 @@ void PairHybrid::compute(int eflag, int vflag)
{
int i,j,m,n;
// if no_virial_compute is set and global component of incoming vflag = 2,
// reset vflag as if it were 1
// if no_virial_compute is set and global component of incoming vflag = 2
// reset vflag as if global component were 1
// necessary since one or more sub-styles cannot compute virial as F dot r
if (no_virial_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
else evflag = vflag_fdotr = 0;
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0