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changes to fixes that use THERMO_ENERGY

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This commit is contained in:
Plimpton
2021-01-21 11:32:11 -07:00
parent f54fd8fa72
commit 182eb35f1a
19 changed files with 151 additions and 157 deletions
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12
src/fix_wall.cpp
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@ -41,9 +41,10 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
global_freq = 1;
extscalar = 1;
extvector = 1;
energy_global_flag = 1;
virial_global_flag = virial_atom_flag = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
// parse args
@ -233,7 +234,6 @@ int FixWall::setmask()
if (fldflag) mask |= PRE_FORCE;
else mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
@ -310,12 +310,12 @@ void FixWall::pre_force(int vflag)
void FixWall::post_force(int vflag)
{
// virial setup
// energy and virial setup
v_init(vflag);
eflag = 0;
if (vflag) v_setup(vflag);
else evflag = 0;
// energy intialize
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
// coord = current position of wall