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cache spcpu and tpcpu values so these thermo keywords can be used multiple times

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This commit is contained in:
Axel Kohlmeyer
2025-07-05 11:57:59 -04:00
parent 7505ae3628
commit b3eaf7e7f4
2 changed files with 15 additions and 5 deletions
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18
src/thermo.cpp
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@ -1835,9 +1835,13 @@ void Thermo::compute_tpcpu()
if (firststep == 0) {
new_cpu = 0.0;
dvalue = 0.0;
// if evaluated on the same step already used cached value
} else if (last_time == new_time) {
dvalue = last_tpcpu;
return;
} else {
new_cpu = timer->elapsed(Timer::TOTAL);
double cpu_diff = new_cpu - last_tpcpu;
double cpu_diff = new_cpu - last_cpu1;
double time_diff = new_time - last_time;
if (time_diff > 0.0 && cpu_diff > 0.0)
dvalue = time_diff / cpu_diff;
@ -1846,7 +1850,8 @@ void Thermo::compute_tpcpu()
}
last_time = new_time;
last_tpcpu = new_cpu;
last_cpu1 = new_cpu;
last_tpcpu = dvalue;
}
/* ---------------------------------------------------------------------- */
@ -1859,9 +1864,13 @@ void Thermo::compute_spcpu()
if (firststep == 0) {
new_cpu = 0.0;
dvalue = 0.0;
// if evaluated on the same step already used cached value
} else if (last_step == new_step) {
dvalue = last_spcpu;
return;
} else {
new_cpu = timer->elapsed(Timer::TOTAL);
double cpu_diff = new_cpu - last_spcpu;
double cpu_diff = new_cpu - last_cpu2;
auto step_diff = double(new_step - last_step);
if (cpu_diff > 0.0)
dvalue = step_diff / cpu_diff;
@ -1869,8 +1878,9 @@ void Thermo::compute_spcpu()
dvalue = 0.0;
}
last_cpu2 = new_cpu;
last_step = new_step;
last_spcpu = new_cpu;
last_spcpu = dvalue;
}
/* ---------------------------------------------------------------------- */

2
src/thermo.h
View File

@ -80,7 +80,7 @@ class Thermo : protected Pointers {
int flushflag, lineflag;
double last_tpcpu, last_spcpu;
double last_time;
double last_time, last_cpu1, last_cpu2;
bigint last_step;
bigint natoms;