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vtally change to fix smd

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This commit is contained in:
Plimpton
2021-01-21 15:41:06 -07:00
parent 54e3ee74a2
commit 5a51c74b9d
1 changed files with 5 additions and 6 deletions
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11
src/USER-MISC/fix_smd.cpp
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@ -58,7 +58,7 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
extvector = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
virial_global_flag = virial_atom_flag = 1;
int argoffs=3;
if (strcmp(arg[argoffs],"cvel") == 0) {
@ -182,10 +182,9 @@ void FixSMD::setup(int vflag)
void FixSMD::post_force(int vflag)
{
// energy and virial setup
// virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
if (styleflag & SMD_TETHER) smd_tether();
else smd_couple();
@ -276,7 +275,7 @@ void FixSMD::smd_tether()
v[3] = -fx*massfrac*unwrap[1];
v[4] = -fx*massfrac*unwrap[2];
v[5] = -fy*massfrac*unwrap[2];
v_tally(i, v);
v_tally(i,v);
}
}
} else {
@ -297,7 +296,7 @@ void FixSMD::smd_tether()
v[3] = -fx*massfrac*unwrap[1];
v[4] = -fx*massfrac*unwrap[2];
v[5] = -fy*massfrac*unwrap[2];
v_tally(i, v);
v_tally(i,v);
}
}
}