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add option to pair_modify to explicitly turn off F dot r

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This commit is contained in:
Axel Kohlmeyer
2019-06-21 14:18:18 -04:00
parent a01421db99
commit 7a56a4be24
2 changed files with 12 additions and 2 deletions
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10
doc/src/pair_modify.txt
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@ -13,7 +13,8 @@ pair_modify command :h3
pair_modify keyword values ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner}
or {tabinner/disp} or {tail} or {compute} or {nofdotr} :l
{pair} values = sub-style N {special} which wt1 wt2 wt3
or sub-style N {compute/tally} flag
sub-style = sub-style of "pair hybrid"_pair_hybrid.html
@ -33,7 +34,8 @@ keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or
{tabinner/disp} value = cutoff
cutoff = inner cutoff at which to begin table (distance units)
{tail} value = {yes} or {no}
{compute} value = {yes} or {no} :pre
{compute} value = {yes} or {no}
{nofdotr} :pre
:ule
[Examples:]
@ -212,6 +214,10 @@ a pair style will not work, because the
"kspace_style"_kspace_style.html command requires a Kspace-compatible
pair style be defined.
The {nofdotr} keyword allows to disable an optimization that computes
the global stress tensor from the total forces and atom positions rather
than from summing forces between individual pairs of atoms.
:line
The {special} keyword allows to override the 1-2, 1-3, and 1-4

4
src/pair.cpp
View File

@ -186,6 +186,10 @@ void Pair::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
else error->all(FLERR,"Illegal pair_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"nofdotr") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
no_virial_fdotr_compute = 1;
++iarg;
} else error->all(FLERR,"Illegal pair_modify command");
}
}