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new fix pair and dump_modify skip commands

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This commit is contained in:
Steve Plimpton
2022-07-28 12:45:20 -06:00
parent f039c00442
commit 348feddcb6
13 changed files with 206 additions and 23 deletions
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15
src/dump.cpp
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@ -345,11 +345,6 @@ void Dump::write()
if (delay_flag && update->ntimestep < delaystep) return;
// if file per timestep, open new file
if (multifile) openfile();
if (fp) clearerr(fp);
// simulation box bounds
if (domain->triclinic == 0) {
@ -376,14 +371,20 @@ void Dump::write()
nme = count();
// if skip condition is defined and met, just return
// do it after count() b/c that invoked computes
// NOTE: for multifile, will have already opened file
// do this after count() b/c it invokes computes,
// so caller can trigger future invocation of needed computes
if (skipflag) {
double value = input->variable->compute_equal(skipindex);
if (value != 0.0) return;
}
// if file per timestep, open new file
// do this after skip check, so no file is opened if skip occurs
if (multifile) openfile();
if (fp) clearerr(fp);
// ntotal = total # of dump lines in snapshot
// nmax = max # of dump lines on any proc