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more optimizations and extend to other dump styles

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This commit is contained in:
Steve Plimpton
2021-12-21 10:57:42 -07:00
parent 4d31e300c6
commit ded48cc031
11 changed files with 106 additions and 61 deletions
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38
src/output.cpp
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@ -12,6 +12,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Michal Kanski (Jagiellonian U) for simulation time dumps
------------------------------------------------------------------------- */
#include "output.h"
#include "style_dump.h" // IWYU pragma: keep
@ -177,6 +181,8 @@ void Output::setup(int memflag)
// decide whether to write snapshot and/or calculate next step for dump
if (ndump && update->restrict_output == 0) {
next_time_dump_any = MAXBIGINT;
for (int idump = 0; idump < ndump; idump++) {
// wrap step dumps that invoke computes or do variable eval with clear/add
@ -237,6 +243,8 @@ void Output::setup(int memflag)
else modify->addstep_compute_all(next_dump[idump]);
}
if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
if (idump) next_dump_any = MIN(next_dump_any,next_dump[idump]);
else next_dump_any = next_dump[0];
}
@ -326,6 +334,9 @@ void Output::setup(int memflag)
// set next_dump_any to smallest next_dump
// wrap step dumps that invoke computes or do variable eval with clear/add
// NOTE:
// not wrapping time dumps means that Integrate::ev_set()
// needs to trigger all per-atom eng/virial computes
// on a timestep where any time dump will be output
// could wrap time dumps as well, if timestep size did not vary
// if wrap when timestep size varies frequently,
// then can do many unneeded addstep() --> inefficient
@ -336,7 +347,10 @@ void Output::setup(int memflag)
int writeflag;
if (next_dump_any == ntimestep) {
for (int idump = 0; idump < ndump; idump++) {
next_time_dump_any = MAXBIGINT;
if (next_dump[idump] == ntimestep) {
if (last_dump[idump] == ntimestep) continue;
@ -356,6 +370,8 @@ void Output::setup(int memflag)
modify->addstep_compute(next_dump[idump]);
}
if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
if (idump) next_dump_any = MIN(next_dump_any,next_dump[idump]);
else next_dump_any = next_dump[0];
}
@ -680,23 +696,23 @@ void Output::reset_dt()
{
bigint ntimestep = update->ntimestep;
next_dump_any = MAXBIGINT;
next_time_dump_any = MAXBIGINT;
for (int idump = 0; idump < ndump; idump++) {
if (mode_dump[idump] == 1) {
if (mode_dump[idump] == 0) continue;
// reset next_dump but do not change next_time_dump, 2 arg for reset_dt()
// do not invoke for a dump already scheduled for this step
// since timestep change affects next step
// reset next_dump but do not change next_time_dump, 2 arg for reset_dt()
// do not invoke for a dump already scheduled for this step
// since timestep change affects next step
if (next_dump[idump] != ntimestep)
calculate_next_dump(2,idump,update->ntimestep);
if (next_dump[idump] != ntimestep) {
calculate_next_dump(2,idump,update->ntimestep);
}
}
next_dump_any = MIN(next_dump_any,next_dump[idump]);
if (dump[idump]->clearstep || var_dump[idump])
next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
}
next_dump_any = MIN(next_dump_any,next_time_dump_any);
next = MIN(next_dump_any,next_restart);
next = MIN(next,next_thermo);
}