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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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3
src/fix_shake.cpp
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@ -43,6 +43,7 @@ using namespace LAMMPS_NS;
FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
virial_flag = 1;
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
@ -275,7 +276,7 @@ void FixShake::init()
int count = 0;
for (i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"shake") == 0) count++;
if (count > 1) error->all("More than one shake fix");
if (count > 1) error->all("More than one fix shake");
// cannot use with minimization since SHAKE turns off bonds
// that should contribute to potential energy