import changes to various fixes by aidan to include virial contributions

This commit is contained in:
Axel Kohlmeyer
2017-09-11 22:24:06 -04:00
parent b3547a9eca
commit e196a2b9e5
23 changed files with 193 additions and 57 deletions

View File

@ -45,6 +45,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
extvector = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
// parse args
@ -298,7 +299,12 @@ void FixWall::pre_force(int vflag)
void FixWall::post_force(int vflag)
{
// energy and virial setup
eflag = 0;
if (vflag) v_setup(vflag);
else evflag = 0;
for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
// coord = current position of wall