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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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27
src/temper.cpp
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@ -21,9 +21,11 @@
#include "temper.h"
#include "universe.h"
#include "domain.h"
#include "atom.h"
#include "update.h"
#include "integrate.h"
#include "modify.h"
#include "compute.h"
#include "force.h"
#include "output.h"
#include "thermo.h"
@ -93,15 +95,6 @@ void Temper::command(int narg, char **arg)
if (nswaps*nevery != nsteps)
error->universe_all("Non integer # of swaps in temper command");
// thermodynamics must be computed on swap steps
// potential energy must be computed by thermo
if (nevery % output->thermo_every)
error->universe_all("Thermodynamics not computed on tempering swap steps");
if (output->thermo->peflag == 0)
error->universe_all("Thermodynamics must compute PE for temper command");
// fix style must be appropriate for temperature control
if (strcmp(modify->fix[whichfix]->style,"nvt") == 0) fixstyle = NVT;
@ -126,6 +119,14 @@ void Temper::command(int narg, char **arg)
iworld = universe->iworld;
boltz = force->boltz;
// pe_compute = ptr to thermo_pe compute
// notify compute it will be called at first swap
int id = modify->find_compute("thermo_pe");
if (id < 0) error->all("Tempering could not find thermo_pe compute");
Compute *pe_compute = modify->compute[id];
pe_compute->add_step(update->ntimestep + nevery);
// create MPI communicator for root proc from each world
int color;
@ -203,6 +204,13 @@ void Temper::command(int narg, char **arg)
update->integrate->iterate(nevery);
// compute PE, normalize if thermo PE does
// notify compute it will be called at next swap
pe = pe_compute->compute_scalar();
if (output->thermo->normflag) pe /= atom->natoms;
pe_compute->add_step(update->ntimestep + nevery);
// which = which of 2 kinds of swaps to do (0,1)
if (!ranswap) which = iswap % 2;
@ -235,7 +243,6 @@ void Temper::command(int narg, char **arg)
swap = 0;
if (partner != -1) {
pe = output->thermo->potential_energy;
if (me_universe > partner)
MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
else