changes to files with THERMO_ENERGY mask in standard packages

src/LATTE/fix_latte.cpp

@@ -70,8 +70,9 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-  virial_flag = 1;
+  energy_global_flag = 1;
-  thermo_virial = 1;
+  virial_global_flag = 1;
+  thermo_energy = thermo_virial = 1;
 
   // store ID of compute pe/atom used to generate Coulomb potential for LATTE
   // null pointer means LATTE will compute Coulombic potential
@@ -117,12 +118,9 @@ FixLatte::~FixLatte()
 int FixLatte::setmask()
 {
   int mask = 0;
-  //mask |= INITIAL_INTEGRATE;
-  //mask |= FINAL_INTEGRATE;
   mask |= PRE_REVERSE;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -267,9 +265,6 @@ void FixLatte::post_force(int vflag)
   // hardwire these unsupported flags for now
 
   int coulombflag = 0;
-  // pe_peratom = 0;
-  // virial_global = 1;              // set via vflag_global at some point
-  // virial_peratom = 0;
   neighflag = 0;
 
   // set flags used by LATTE

src/MC/fix_gcmc.cpp

@@ -2334,9 +2334,9 @@ double FixGCMC::energy_full()
   if (modify->n_post_force) modify->post_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
-  // NOTE: all fixes with THERMO_ENERGY mask set and which
+  // NOTE: all fixes with energy_global_flag set and which
   //   operate at pre_force() or post_force() or end_of_step()
-  //   and which user has enable via fix_modify thermo yes,
+  //   and which user has enabled via fix_modify energy yes,
   //   will contribute to total MC energy via pe->compute_scalar()
 
   update->eflag_global = update->ntimestep;

src/MC/fix_widom.cpp

@@ -1061,9 +1061,9 @@ double FixWidom::energy_full()
   if (modify->n_pre_force) modify->pre_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
-  // NOTE: all fixes with THERMO_ENERGY mask set and which
+  // NOTE: all fixes with energy_global_flag set and which
   //   operate at pre_force() or post_force() or end_of_step()
-  //   and which user has enable via fix_modify thermo yes,
+  //   and which user has enabled via fix_modify energy yes,
   //   will contribute to total MC energy via pe->compute_scalar()
 
   update->eflag_global = update->ntimestep;

src/MESSAGE/fix_client_md.cpp

@@ -42,7 +42,8 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
 {
   if (lmp->clientserver != 1)
     error->all(FLERR,"Fix client/md requires LAMMPS be running as a client");
-  if (atom->map_style == Atom::MAP_NONE) error->all(FLERR,"Fix client/md requires atom map");
+  if (atom->map_style == Atom::MAP_NONE)
+    error->all(FLERR,"Fix client/md requires atom map");
 
   if (sizeof(tagint) != 4)
     error->all(FLERR,"Fix client/md only supports 32-bit atom IDs");
@@ -54,8 +55,8 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-  virial_flag = 1;
+  energy_global_flag = virial_global_flag = 1;
-  thermo_virial = 1;
+  thermo_energy = thermo_virial = 1;
 
   inv_nprocs = 1.0 / comm->nprocs;
   if (domain->dimension == 2)
@@ -89,7 +90,6 @@ int FixClientMD::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 

src/MISC/fix_efield.cpp

@@ -49,6 +49,7 @@ 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;
@@ -138,7 +139,6 @@ FixEfield::~FixEfield()
 int FixEfield::setmask()
 {
   int mask = 0;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;

src/MISC/fix_orient_bcc.cpp

@@ -67,7 +67,7 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-
+  energy_global_flag = 1;
   peratom_flag = 1;
   size_peratom_cols = 2;
   peratom_freq = 1;
@@ -202,7 +202,6 @@ int FixOrientBCC::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }

src/MISC/fix_orient_fcc.cpp

@@ -65,7 +65,7 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-
+  energy_global_flag = 1;
   peratom_flag = 1;
   size_peratom_cols = 2;
   peratom_freq = 1;
@@ -200,7 +200,6 @@ int FixOrientFCC::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }

src/MOLECULE/fix_cmap.cpp

@@ -70,10 +70,10 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) :
 
   restart_global = 1;
   restart_peratom = 1;
-  peatom_flag = 1;
+  energy_global_flag = energy_peratom_flag = 1;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
-  thermo_virial = 1;
   peratom_freq = 1;
   scalar_flag = 1;
   global_freq = 1;
@@ -154,7 +154,6 @@ int FixCMAP::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;

src/REPLICA/fix_hyper_global.cpp

@@ -50,6 +50,7 @@ FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) :
 
   hyperflag = 1;
   scalar_flag = 1;
+  energy_global_flag = 1;
   vector_flag = 1;
   size_vector = 12;
   global_freq = 1;
@@ -104,7 +105,6 @@ int FixHyperGlobal::setmask()
   int mask = 0;
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 

src/REPLICA/fix_hyper_local.cpp

@@ -31,7 +31,6 @@
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -63,6 +62,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
 
   hyperflag = 2;
   scalar_flag = 1;
+  energy_global_flag = 1;
   vector_flag = 1;
   size_vector = 26;
   //size_vector = 28;   // can add 2 for debugging
@@ -237,7 +237,6 @@ int FixHyperLocal::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
   mask |= MIN_PRE_NEIGHBOR;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 

src/RIGID/fix_rigid_nh.cpp

@@ -49,6 +49,8 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
   eta_dot_b(nullptr), f_eta_b(nullptr), rfix(nullptr), id_temp(nullptr),
   id_press(nullptr), temperature(nullptr), pressure(nullptr)
 {
+  if (tstat_flag || pstat_flag) ecouple_flag = 1;
+  
   // error checks: could be moved up to FixRigid
 
   if ((p_flag[0] == 1 && p_period[0] <= 0.0) ||
@@ -186,8 +188,6 @@ int FixRigidNH::setmask()
 {
   int mask = 0;
   mask = FixRigid::setmask();
-  if (tstat_flag || pstat_flag) mask |= THERMO_ENERGY;
-
   return mask;
 }
 

src/RIGID/fix_rigid_nh_small.cpp

@@ -51,6 +51,8 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
   f_eta_b(nullptr), rfix(nullptr), id_temp(nullptr), id_press(nullptr),
   temperature(nullptr), pressure(nullptr)
 {
+  if (tstat_flag || pstat_flag) ecouple_flag = 1;
+
   // error checks
 
   if ((p_flag[0] == 1 && p_period[0] <= 0.0) ||
@@ -199,8 +201,6 @@ int FixRigidNHSmall::setmask()
 {
   int mask = 0;
   mask = FixRigidSmall::setmask();
-  if (tstat_flag || pstat_flag) mask |= THERMO_ENERGY;
-
   return mask;
 }
 

src/SHOCK/fix_msst.cpp

@@ -33,8 +33,6 @@
 #include "memory.h"
 #include "error.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -55,6 +53,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
+  ecouple_flag = 1;
 
   // set defaults
 
@@ -238,7 +237,6 @@ int FixMSST::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 

src/SPIN/fix_langevin_spin.cpp

@@ -35,7 +35,6 @@
 #include "respa.h"
 #include "update.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -47,12 +46,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg != 6) error->all(FLERR,"Illegal langevin/spin command");
 
-  dynamic_group_allow = 1;
-  scalar_flag = 1;
-  global_freq = 1;
-  extscalar = 1;
-  nevery = 1;
-
   temp = utils::numeric(FLERR,arg[3],false,lmp);
   alpha_t = utils::numeric(FLERR,arg[4],false,lmp);
   seed = utils::inumeric(FLERR,arg[5],false,lmp);
@@ -77,7 +70,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 
   // random = new RanPark(lmp,seed + comm->me);
   random = new RanMars(lmp,seed + comm->me);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -92,10 +84,6 @@ FixLangevinSpin::~FixLangevinSpin()
 int FixLangevinSpin::setmask()
 {
   int mask = 0;
-  mask |= POST_FORCE;
-  mask |= POST_FORCE_RESPA;
-  mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -156,7 +144,6 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
 
 void FixLangevinSpin::add_temperature(double fmi[3])
 {
-
   // double rx = sigma*(2.0*random->uniform() - 1.0);
   // double ry = sigma*(2.0*random->uniform() - 1.0);
   // double rz = sigma*(2.0*random->uniform() - 1.0);
@@ -175,14 +162,4 @@ void FixLangevinSpin::add_temperature(double fmi[3])
   fmi[0] *= gil_factor;
   fmi[1] *= gil_factor;
   fmi[2] *= gil_factor;
-
 }
-
-
-/* ---------------------------------------------------------------------- */
-
-void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
-{
-  if (ilevel == nlevels_respa-1) post_force(vflag);
-}
-

src/SPIN/fix_precession_spin.cpp

@@ -44,7 +44,8 @@ enum{CONSTANT,EQUAL};
 
 /* ---------------------------------------------------------------------- */
 
-FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), emag(nullptr)
+FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg), emag(nullptr)
 {
   if (narg < 7) error->all(FLERR,"Illegal precession/spin command");
 
@@ -56,6 +57,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
@@ -165,12 +167,10 @@ int FixPrecessionSpin::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixPrecessionSpin::init()
@@ -245,7 +245,6 @@ void FixPrecessionSpin::min_setup(int vflag)
 
 void FixPrecessionSpin::post_force(int /* vflag */)
 {
-
   // update mag field with time (potential improvement)
 
   if (varflag != CONSTANT) {

src/USER-MISC/fix_orient_eco.cpp

@@ -65,21 +65,20 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_orient_eco);
 
-  // get rank of this processor
   MPI_Comm_rank(world, &me);
 
-  // check for illegal command
   if (narg != 7) error->all(FLERR, "Illegal fix orient/eco command");
 
-  // set fix flags
   scalar_flag = 1;          // computes scalar
   global_freq = 1;          // values can be computed at every timestep
   extscalar = 1;            // scalar scales with # of atoms
+  energy_global_flag = 1;
   peratom_flag = 1;         // quantities are per atom quantities
   size_peratom_cols = 2;    // # of per atom quantities
   peratom_freq = 1;         //
 
   // parse input parameters
+
   u_0 = utils::numeric(FLERR, arg[3],false,lmp);
   sign = (u_0 >= 0.0 ? 1 : -1);
   eta = utils::numeric(FLERR, arg[4],false,lmp);
@@ -87,6 +86,7 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
 
   // read reference orientations from file
   // work on rank 0 only
+
   int n = strlen(arg[6]) + 1;
   dir_filename = new char[n];
   strcpy(dir_filename, arg[6]);
@@ -151,7 +151,6 @@ FixOrientECO::~FixOrientECO() {
 int FixOrientECO::setmask() {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }