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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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10
src/RIGID/fix_rigid.cpp
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@ -37,8 +37,6 @@
#include "error.h"
#include "rigid_const.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
@ -64,7 +62,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
extscalar = 0;
time_integrate = 1;
rigid_flag = 1;
virial_flag = 1;
virial_global_flag = virial_peratom_flag = 1;
thermo_virial = 1;
create_attribute = 1;
dof_flag = 1;
@ -887,8 +885,7 @@ void FixRigid::setup(int vflag)
// virial setup before call to set_v
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// set velocities from angmom & omega
@ -951,8 +948,7 @@ void FixRigid::initial_integrate(int vflag)
// virial setup before call to set_xv
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// set coords/orient and velocity/rotation of atoms in rigid bodies
// from quarternion and omega