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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10848 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-10-02 13:41:42 +00:00
parent c3d52cd64d
commit 5d8427bc5b
2 changed files with 20 additions and 1 deletions
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20
src/thermo.cpp
View File

@ -46,7 +46,7 @@ using namespace MathConst;
// customize a new keyword by adding to this list: // customize a new keyword by adding to this list:
// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu // step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain
// atoms, temp, press, pe, ke, etotal, enthalpy // atoms, temp, press, pe, ke, etotal, enthalpy
// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail // evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz, // vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz,
@ -657,6 +657,8 @@ void Thermo::parse_fields(char *str)
addfield("T/CPU",&Thermo::compute_tpcpu,FLOAT); addfield("T/CPU",&Thermo::compute_tpcpu,FLOAT);
} else if (strcmp(word,"spcpu") == 0) { } else if (strcmp(word,"spcpu") == 0) {
addfield("S/CPU",&Thermo::compute_spcpu,FLOAT); addfield("S/CPU",&Thermo::compute_spcpu,FLOAT);
} else if (strcmp(word,"cpuremain") == 0) {
addfield("CPULeft",&Thermo::compute_cpuremain,FLOAT);
} else if (strcmp(word,"atoms") == 0) { } else if (strcmp(word,"atoms") == 0) {
addfield("Atoms",&Thermo::compute_atoms,BIGINT); addfield("Atoms",&Thermo::compute_atoms,BIGINT);
@ -1015,6 +1017,12 @@ int Thermo::evaluate_keyword(char *word, double *answer)
"This variable thermo keyword cannot be used between runs"); "This variable thermo keyword cannot be used between runs");
compute_spcpu(); compute_spcpu();
} else if (strcmp(word,"cpuremain") == 0) {
if (update->whichflag == 0)
error->all(FLERR,
"This variable thermo keyword cannot be used between runs");
compute_cpuremain();
} else if (strcmp(word,"atoms") == 0) { } else if (strcmp(word,"atoms") == 0) {
compute_atoms(); compute_atoms();
dvalue = bivalue; dvalue = bivalue;
@ -1504,6 +1512,16 @@ void Thermo::compute_spcpu()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void Thermo::compute_cpuremain()
{
if (firststep == 0) dvalue = 0.0;
else dvalue = timer->elapsed(TIME_LOOP) *
(update->laststep - update->ntimestep) /
(update->ntimestep - update->firststep);
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_atoms() void Thermo::compute_atoms()
{ {
bivalue = atom->natoms; bivalue = atom->natoms;

1
src/thermo.h
View File

@ -126,6 +126,7 @@ class Thermo : protected Pointers {
void compute_cpu(); void compute_cpu();
void compute_tpcpu(); void compute_tpcpu();
void compute_spcpu(); void compute_spcpu();
void compute_cpuremain();
void compute_atoms(); void compute_atoms();
void compute_temp(); void compute_temp();