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changed syntax for virial tallying in standard package fixes

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This commit is contained in:
Plimpton
2021-01-21 15:12:16 -07:00
parent b5525a19bc
commit c091515427
9 changed files with 19 additions and 34 deletions
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11
src/MISC/fix_efield.cpp
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@ -49,13 +49,13 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
scalar_flag = 1;
size_vector = 3;
energy_global_flag = 1;
global_freq = 1;
extvector = 1;
extscalar = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
energy_global_flag = 1;
virial_global_flag = virial_peratom_flag = 1;
qe2f = force->qe2f;
xstr = ystr = zstr = nullptr;
@ -257,10 +257,9 @@ void FixEfield::post_force(int vflag)
imageint *image = atom->image;
int nlocal = atom->nlocal;
// energy and virial setup
// virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// reallocate efield array if necessary
@ -319,7 +318,7 @@ void FixEfield::post_force(int vflag)
v[3] = fx*unwrap[1];
v[4] = fx*unwrap[2];
v[5] = fy*unwrap[2];
v_tally(i, v);
v_tally(i,v);
}
}
}