Unverified Commit 7a56a4be authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add option to pair_modify to explicitly turn off F dot r

parent a01421db
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+8 −2
Original line number Diff line number Diff line
@@ -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 −0
Original line number Diff line number Diff line
@@ -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");
  }
}