changed syntax for virial tallying in standard package fixes

src/COLLOID/fix_wall_colloid.cpp

@@ -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);
       }
     }
 

src/KOKKOS/fix_shake_kokkos.cpp

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

src/MISC/fix_efield.cpp

@@ -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);
+  v_init(vflag);
-  else evflag = 0;
 
   // 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);
           }
         }
     }

src/POEMS/fix_poems.cpp

@@ -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);
+  v_init(vflag);
-  else evflag = 0;
 
   // 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);
+  v_init(vflag);
-  else evflag = 0;
 
   // set coords and velocities of atoms in rigid bodies
 

src/RIGID/fix_ehex.cpp

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

src/RIGID/fix_rattle.cpp

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

src/RIGID/fix_rigid.cpp

@@ -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);
+  v_init(vflag);
-  else evflag = 0;
 
   // 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);
+  v_init(vflag);
-  else evflag = 0;
 
   // set coords/orient and velocity/rotation of atoms in rigid bodies
   // from quarternion and omega

src/RIGID/fix_rigid_small.cpp

@@ -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);
+  v_init(vflag);
-  else evflag = 0;
 
   // 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);
+  v_init(vflag);
-  else evflag = 0;
 
   // forward communicate updated info of all bodies
 

src/RIGID/fix_shake.cpp

@@ -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);
+  v_init(vflag);
-  else evflag = 0;
 
   // 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;