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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax

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This commit is contained in:
Axel Kohlmeyer
2019-01-31 13:49:05 +01:00
parent c5256624e8
commit 327ca344ff
5 changed files with 28 additions and 4 deletions
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3
src/USER-REAXC/pair_reaxc.cpp
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@ -361,7 +361,8 @@ void PairReaxC::init_style( )
int iqeq;
for (iqeq = 0; iqeq < modify->nfix; iqeq++)
if (strstr(modify->fix[iqeq]->style,"qeq/reax")) break;
if (strstr(modify->fix[iqeq]->style,"qeq/reax")
|| strstr(modify->fix[iqeq]->style,"qeq/shielded")) break;
if (iqeq == modify->nfix && qeqflag == 1)
error->all(FLERR,"Pair reax/c requires use of fix qeq/reax");