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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1206 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-01 01:01:35 +00:00
parent 2efd57b289
commit 00be5163fb
2 changed files with 4 additions and 1 deletions
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2
src/MANYBODY/pair_tersoff.cpp
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@ -226,7 +226,7 @@ void PairTersoff::compute(int eflag, int vflag)
f[k][1] += fk[1];
f[k][2] += fk[2];
if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
if (evflag) ev_tally3(i,j,k,0.0,0.0,fj,fk,delr1,delr2);
}
}
}

3
src/pair.cpp
View File

@ -487,6 +487,7 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair,
tally eng_vdwl and virial into global and per-atom accumulators
called by SW and Tersoff potentials, newton_pair is always on
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drij*fj + drik*fk
could just pass ri,rj,rk since coords are already unwrapped by PBC
------------------------------------------------------------------------- */
void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul,
@ -527,6 +528,7 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul,
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by airebo potential, newton_pair is always on
could just pass ri,rj,rk since coords are already unwrapped by PBC
------------------------------------------------------------------------- */
void Pair::v_tally3(int i, int j, int k,
@ -552,6 +554,7 @@ void Pair::v_tally3(int i, int j, int k,
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by airebo potential, newton_pair is always on
could just pass ri,rj,rk,rm since coords are already unwrapped by PBC
------------------------------------------------------------------------- */
void Pair::v_tally4(int i, int j, int k, int m,