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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@111 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2006-11-02 18:24:29 +00:00
parent c7483841e0
commit 9aa57aa800
3 changed files with 11 additions and 1 deletions
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6
src/fix_nph.cpp
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@ -241,11 +241,15 @@ void FixNPH::init()
}
/* ----------------------------------------------------------------------
compute temp and press before integrator starts
compute T,P before integrator starts
------------------------------------------------------------------------- */
void FixNPH::setup()
{
p_target[0] = p_start[0]; // used by thermo_compute()
p_target[1] = p_start[1];
p_target[2] = p_start[2];
double t_current = temperature->compute();
pressure->compute(temperature);
couple();

5
src/fix_npt.cpp
View File

@ -247,6 +247,11 @@ void FixNPT::init()
void FixNPT::setup()
{
t_target = t_start; // used by thermo_compute()
p_target[0] = p_start[0];
p_target[1] = p_start[1];
p_target[2] = p_start[2];
t_current = temperature->compute();
pressure->compute(temperature);
couple();

1
src/fix_nvt.cpp
View File

@ -102,6 +102,7 @@ void FixNVT::init()
void FixNVT::setup()
{
t_target = t_start; // used by thermo_compute()
t_current = temperature->compute();
}