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simplify

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This commit is contained in:
Axel Kohlmeyer
2021-05-21 16:57:44 -04:00
parent 1c4e011926
commit db55531eed
1 changed files with 3 additions and 16 deletions
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19
src/USER-HDNNP/pair_hdnnp.cpp
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@ -383,22 +383,9 @@ void PairHDNNP::handleExtrapolationWarnings()
MPI_Reduce(&numExtrapolationWarningsSummary,
&globalEW, 1, MPI_LONG, MPI_SUM, 0, world);
// Write to screen or logfile.
if(comm->me == 0) {
if(screen) {
fprintf(screen,
"### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n",
update->ntimestep,
globalEW,
double(globalEW) / showewsum);
}
if(logfile) {
fprintf(logfile,
"### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n",
update->ntimestep,
globalEW,
double(globalEW) / showewsum);
}
}
if(comm->me == 0)
utils::logmesg(lmp,"### NNP EW SUMMARY ### TS: {:10d} EW {:10d} EWPERSTEP {:10.3e}\n",
update->ntimestep, globalEW, double(globalEW) / showewsum);
// Reset summary counter.
numExtrapolationWarningsSummary = 0;
}