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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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2
src/COLLOID/fix_wall_colloid.cpp
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@ -153,7 +153,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
if (evflag) {
if (side < 0) vn = -fwall*delta;
else vn = fwall*delta;
v_tally(dim, i, vn);
v_tally(dim,i,vn);
}
}

3
src/KOKKOS/fix_shake_kokkos.cpp
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@ -331,8 +331,7 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
// virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// reallocate per-atom arrays if necessary

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);
}
}
}

8
src/POEMS/fix_poems.cpp
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@ -73,7 +73,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
time_integrate = 1;
rigid_flag = 1;
virial_flag = 1;
virial_global_flag = virial_peratom_flag = 1;
centroidstressflag = CENTROID_NOTAVAIL;
thermo_virial = 1;
dof_flag = 1;
@ -684,8 +684,7 @@ void FixPOEMS::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
@ -732,8 +731,7 @@ void FixPOEMS::initial_integrate(int vflag)
// virial setup before call to set_xv
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// set coords and velocities of atoms in rigid bodies

1
src/RIGID/fix_ehex.cpp
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@ -309,7 +309,6 @@ double FixEHEX::compute_scalar()
return scale;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */

1
src/RIGID/fix_rattle.cpp
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@ -79,7 +79,6 @@ FixRattle::~FixRattle()
{
memory->destroy(vp);
if (RATTLE_DEBUG) {
// communicate maximum distance error

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

10
src/RIGID/fix_rigid_small.cpp
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@ -41,8 +41,6 @@
#include "error.h"
#include "rigid_const.h"
#include <map>
using namespace LAMMPS_NS;
@ -69,7 +67,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
global_freq = 1;
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;
@ -725,8 +723,7 @@ void FixRigidSmall::setup(int vflag)
// virial setup before call to set_v
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// compute and forward communicate vcm and omega of all bodies
@ -797,8 +794,7 @@ void FixRigidSmall::initial_integrate(int vflag)
// virial setup before call to set_xv
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// forward communicate updated info of all bodies

7
src/RIGID/fix_shake.cpp
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@ -59,7 +59,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
virial_flag = 1;
virial_global_flag = virial_peratom_flag = 1;
thermo_virial = 1;
create_attribute = 1;
dof_flag = 1;
@ -569,8 +569,7 @@ void FixShake::post_force(int vflag)
// virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
v_init(vflag);
// loop over clusters to add constraint forces
@ -616,7 +615,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
// and if pressure is requested
// virial accumulation happens via evflag at last iteration of each level
if (ilevel == 0 && iloop == loop_respa[ilevel]-1 && vflag) v_setup(vflag);
if (ilevel == 0 && iloop == loop_respa[ilevel]-1 && vflag) v_init(vflag);
if (iloop == loop_respa[ilevel]-1) evflag = 1;
else evflag = 0;