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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11007 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-11-08 20:56:32 +00:00
parent 607ad2dc9d
commit 1949102ef9
2 changed files with 16 additions and 1 deletions
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16
src/thermo.cpp
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@ -21,6 +21,7 @@
#include "update.h"
#include "comm.h"
#include "domain.h"
#include "universe.h"
#include "lattice.h"
#include "group.h"
#include "modify.h"
@ -46,7 +47,7 @@ using namespace MathConst;
// customize a new keyword by adding to this list:
// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain
// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain, part
// atoms, temp, press, pe, ke, etotal, enthalpy
// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz,
@ -659,6 +660,8 @@ void Thermo::parse_fields(char *str)
addfield("S/CPU",&Thermo::compute_spcpu,FLOAT);
} else if (strcmp(word,"cpuremain") == 0) {
addfield("CPULeft",&Thermo::compute_cpuremain,FLOAT);
} else if (strcmp(word,"part") == 0) {
addfield("Part",&Thermo::compute_part,INT);
} else if (strcmp(word,"atoms") == 0) {
addfield("Atoms",&Thermo::compute_atoms,BIGINT);
@ -1023,6 +1026,10 @@ int Thermo::evaluate_keyword(char *word, double *answer)
"This variable thermo keyword cannot be used between runs");
compute_cpuremain();
} else if (strcmp(word,"part") == 0) {
compute_part();
dvalue = ivalue;
} else if (strcmp(word,"atoms") == 0) {
compute_atoms();
dvalue = bivalue;
@ -1522,6 +1529,13 @@ void Thermo::compute_cpuremain()
/* ---------------------------------------------------------------------- */
void Thermo::compute_part()
{
ivalue = universe->iworld;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_atoms()
{
bivalue = atom->natoms;