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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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This commit is contained in:
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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15
src/output.cpp
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@ -46,18 +46,25 @@ using namespace LAMMPS_NS;
Output::Output(LAMMPS *lmp) : Pointers(lmp)
{
// create 2 default computes for temp and pressure
// create default computes for temp,pressure,pe
char **newarg = new char*[4];
newarg[0] = (char *) "thermo_temp";
newarg[1] = (char *) "all";
newarg[2] = (char *) "temp";
modify->add_compute(3,newarg);
newarg[0] = (char *) "thermo_pressure";
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = (char *) "thermo_temp";
modify->add_compute(4,newarg);
newarg[0] = (char *) "thermo_pe";
newarg[1] = (char *) "all";
newarg[2] = (char *) "pe";
modify->add_compute(3,newarg);
delete [] newarg;
// create default Thermo class
@ -157,6 +164,8 @@ void Output::setup(int flag)
// set next_thermo to multiple of every or last step of run (if smaller)
// if every = 0, set next_thermo to last step of run
modify->clearstep_compute();
thermo->header();
thermo->compute(0);
last_thermo = ntimestep;
@ -166,6 +175,8 @@ void Output::setup(int flag)
next_thermo = MYMIN(next_thermo,update->laststep);
} else next_thermo = update->laststep;
modify->addstep_compute(next_thermo);
// next = next timestep any output will be done
next = MYMIN(next_dump_any,next_restart);
@ -220,10 +231,12 @@ void Output::write(int ntimestep)
// insure next_thermo forces output on last step of run
if (next_thermo == ntimestep && last_thermo != ntimestep) {
modify->clearstep_compute();
thermo->compute(1);
last_thermo = ntimestep;
next_thermo += thermo_every;
next_thermo = MYMIN(next_thermo,update->laststep);
modify->addstep_compute(next_thermo);
}
// next = next timestep any output will be done