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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1119 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-02 20:25:11 +00:00
parent f12471d507
commit 6de4e59a38
28 changed files with 610 additions and 280 deletions
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9
src/fix_nph.cpp
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@ -45,7 +45,6 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
if (narg < 4) error->all("Illegal fix nph command");
restart_global = 1;
pressure_every = 1;
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
@ -332,6 +331,10 @@ void FixNPH::setup()
pressure->compute_vector();
}
couple();
// trigger virial computation on next timestep
pressure->add_step(update->ntimestep+1);
}
/* ----------------------------------------------------------------------
@ -444,6 +447,10 @@ void FixNPH::final_integrate()
}
couple();
// trigger virial computation on next timestep
pressure->add_step(update->ntimestep+1);
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change