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reorder thermo and dump output so dump styles include correct thermo data

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This commit is contained in:
Axel Kohlmeyer
2023-05-28 11:49:02 -04:00
parent f69b50408d
commit f9ee2ad42b
1 changed files with 45 additions and 45 deletions
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90
src/output.cpp
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@ -190,6 +190,32 @@ void Output::setup(int memflag)
{
bigint ntimestep = update->ntimestep;
// print memory usage unless being called between multiple runs
if (memflag) memory_usage();
// set next_thermo to multiple of every or variable eval if var defined
// ensure thermo output on last step of run
// thermo may invoke computes so wrap with clear/add
modify->clearstep_compute();
thermo->header();
thermo->compute(0);
last_thermo = ntimestep;
if (var_thermo) {
next_thermo = static_cast<bigint>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all(FLERR,"Thermo every variable returned a bad timestep");
} else if (thermo_every) {
next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
next_thermo = MIN(next_thermo,update->laststep);
} else next_thermo = update->laststep;
modify->addstep_compute(next_thermo);
// consider all dumps
// decide whether to write snapshot and/or calculate next step for dump
@ -257,7 +283,7 @@ void Output::setup(int memflag)
next_dump_any = MIN(next_dump_any,next_dump[idump]);
}
// if no dumps, set next_dump_any to last+1 so will not influence next
// if no dumps, set next_dump_any to last+1 so will not influence next
} else next_dump_any = update->laststep + 1;
@ -298,32 +324,6 @@ void Output::setup(int memflag)
next_restart = MIN(next_restart_single,next_restart_double);
} else next_restart = update->laststep + 1;
// print memory usage unless being called between multiple runs
if (memflag) memory_usage();
// set next_thermo to multiple of every or variable eval if var defined
// ensure thermo output on last step of run
// thermo may invoke computes so wrap with clear/add
modify->clearstep_compute();
thermo->header();
thermo->compute(0);
last_thermo = ntimestep;
if (var_thermo) {
next_thermo = static_cast<bigint>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all(FLERR,"Thermo every variable returned a bad timestep");
} else if (thermo_every) {
next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
next_thermo = MIN(next_thermo,update->laststep);
} else next_thermo = update->laststep;
modify->addstep_compute(next_thermo);
// next = next timestep any output will be done
next = MIN(next_dump_any,next_restart);
@ -338,6 +338,24 @@ void Output::setup(int memflag)
void Output::write(bigint ntimestep)
{
// ensure next_thermo forces output on last step of run
// thermo may invoke computes so wrap with clear/add
if (next_thermo == ntimestep) {
modify->clearstep_compute();
if (last_thermo != ntimestep) thermo->compute(1);
last_thermo = ntimestep;
if (var_thermo) {
next_thermo = static_cast<bigint>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all(FLERR,"Thermo every variable returned a bad timestep");
} else if (thermo_every) next_thermo += thermo_every;
else next_thermo = update->laststep;
next_thermo = MIN(next_thermo,update->laststep);
modify->addstep_compute(next_thermo);
}
// perform dump if its next_dump = current ntimestep
// but not if it was already written on this step
// set next_dump and also next_time_dump for mode_dump = 1
@ -437,24 +455,6 @@ void Output::write(bigint ntimestep)
next_restart = MIN(next_restart_single,next_restart_double);
}
// ensure next_thermo forces output on last step of run
// thermo may invoke computes so wrap with clear/add
if (next_thermo == ntimestep) {
modify->clearstep_compute();
if (last_thermo != ntimestep) thermo->compute(1);
last_thermo = ntimestep;
if (var_thermo) {
next_thermo = static_cast<bigint>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all(FLERR,"Thermo every variable returned a bad timestep");
} else if (thermo_every) next_thermo += thermo_every;
else next_thermo = update->laststep;
next_thermo = MIN(next_thermo,update->laststep);
modify->addstep_compute(next_thermo);
}
// next = next timestep any output will be done
next = MIN(next_dump_any,next_restart);