Merge pull request lammps#4422 from akohlmey/collected-small-changes

Collected small changes and fixes

cmake/Modules/Packages/VTK.cmake

@@ -1,3 +1,5 @@
+# FindVTK requires that C support is enabled when looking for MPI support
+enable_language(C)
 find_package(VTK REQUIRED NO_MODULE)
 target_compile_definitions(lammps PRIVATE -DLAMMPS_VTK)
 if (VTK_MAJOR_VERSION VERSION_LESS 9.0)

doc/src/Build_extras.rst

@@ -232,7 +232,7 @@ option in preparations to run on Aurora system at Argonne.
 
 .. code:: bash
 
-   # CUDA target (not recommended, use GPU_ARCH=cuda)
+   # CUDA target (not recommended, use GPU_API=cuda)
    # !!! DO NOT set CMAKE_CXX_COMPILER !!!
    export HIP_PLATFORM=nvcc
    export HIP_PATH=/path/to/HIP/install

src/BOCS/fix_bocs.cpp

@@ -466,37 +466,33 @@ void FixBocs::init()
 
   // set temperature and pressure ptrs
   temperature = modify->get_compute_by_id(id_temp);
-  if (!temperature)
-    error->all(FLERR,"Temperature compute ID {} for fix bocs does not exist", id_temp);
-
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 
   if (pstat_flag) {
     pressure = modify->get_compute_by_id(id_press);
     if (!pressure)
-      error->all(FLERR,"Pressure compute ID {} for fix bocs does not exist", id_press);
+      error->all(FLERR,"Pressure compute ID {} for fix {} does not exist", id_press, style);
+    if (pressure->pressflag == 0)
+      error->all(FLERR,"Compute ID {} for fix {} does not compute pressure", id_press, style);
   }
 
-
-  if (pstat_flag)
-  {
-    if (p_match_flag) // MRD NJD
-    {
+  if (pstat_flag) {
+    if (p_match_flag) { // MRD NJD
       auto pressure_bocs = dynamic_cast<ComputePressureBocs *>(pressure);
-      if (pressure_bocs)
-      {
-        if (p_basis_type == BASIS_ANALYTIC)
-        {
+      if (pressure_bocs) {
+        if (p_basis_type == BASIS_ANALYTIC) {
           pressure_bocs->send_cg_info(p_basis_type, N_p_match, p_match_coeffs, N_mol, vavg);
-        }
-        else if (p_basis_type == BASIS_LINEAR_SPLINE || p_basis_type == BASIS_CUBIC_SPLINE)
-        {
+        } else if (p_basis_type == BASIS_LINEAR_SPLINE || p_basis_type == BASIS_CUBIC_SPLINE) {
           pressure_bocs->send_cg_info(p_basis_type, splines, spline_length);
         }
-      }
-      else
-      {
+      } else {
         error->all(FLERR,"Unable to find compatible pressure compute");
       }
     }
@@ -656,8 +652,7 @@ int FixBocs::read_F_table( char *filename, int p_basis_type )
     if (numBadVolumeIntervals > 0 && comm->me == 0) {
       error->message(FLERR, "INFO: total number bad volume intervals = {}", numBadVolumeIntervals);
     }
-  }
-  else {
+  } else {
     error->all(FLERR,"ERROR: Unable to open file: {}", filename);
   }
 
@@ -955,8 +950,9 @@ void FixBocs::final_integrate()
   tdof = temperature->dof;
 
   if (pstat_flag) {
-    if (pstyle == ISO) pressure->compute_scalar();
-    else {
+    if (pstyle == ISO) {
+      pressure->compute_scalar();
+    } else {
       temperature->compute_vector();
       pressure->compute_vector();
     }

src/DRUDE/fix_langevin_drude.cpp

@@ -108,9 +108,9 @@ FixLangevinDrude::FixLangevinDrude(LAMMPS *lmp, int narg, char **arg) :
 FixLangevinDrude::~FixLangevinDrude()
 {
   delete random_core;
-  delete [] tstr_core;
+  delete[] tstr_core;
   delete random_drude;
-  delete [] tstr_drude;
+  delete[] tstr_drude;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -144,22 +144,22 @@ void FixLangevinDrude::init()
     else error->all(FLERR,"Variable for fix langevin/drude is invalid style");
   }
 
-  int ifix;
-  for (ifix = 0; ifix < modify->nfix; ifix++)
-    if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
-  if (ifix == modify->nfix) error->all(FLERR, "fix langevin/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
+  auto fdrude = modify->get_fix_by_style("^drude$");
+  if (fdrude.size() < 1) error->all(FLERR, "Fix {} requires fix drude", style);
+  if (fdrude.size() > 1) error->all(FLERR, "There must be only one fix drude");
+  fix_drude = dynamic_cast<FixDrude *>(fdrude[0]);
+  if (!fix_drude) error->all(FLERR, "Fix {} requires fix drude", style);
+
+  if (!utils::strmatch(update->integrate_style,"^verlet"))
+    error->all(FLERR,"Run style respa is not compatible with fix langevin/drude");
+  if (!comm->ghost_velocity)
+    error->all(FLERR,"fix langevin/drude requires ghost velocities. Use comm_modify vel yes");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixLangevinDrude::setup(int /*vflag*/)
 {
-  if (!utils::strmatch(update->integrate_style,"^verlet"))
-    error->all(FLERR,"RESPA style not compatible with fix langevin/drude");
-  if (!comm->ghost_velocity)
-    error->all(FLERR,"fix langevin/drude requires ghost velocities. Use comm_modify vel yes");
-
   if (zero) {
       int *mask = atom->mask;
       int nlocal = atom->nlocal;

src/DRUDE/fix_tgnh_drude.cpp

@@ -600,14 +600,20 @@ void FixTGNHDrude::init()
   // set temperature and pressure ptrs
 
   temperature = modify->get_compute_by_id(id_temp);
-  if (!temperature) error->all(FLERR,"Temperature ID for fix {} does not exist", style);
-
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  if (!temperature)  {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 
   if (pstat_flag) {
     pressure = modify->get_compute_by_id(id_press);
     if (!pressure) error->all(FLERR,"Pressure ID for fix {} does not exist", id_press);
+    if (pressure->pressflag == 0)
+      error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
   }
 
   // set timesteps and frequencies

src/EFF/fix_temp_rescale_eff.cpp

@@ -89,13 +89,15 @@ int FixTempRescaleEff::setmask()
 
 void FixTempRescaleEff::init()
 {
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix temp/rescale/eff does not exist");
-  temperature = modify->compute[icompute];
-
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 }
 
 /* ---------------------------------------------------------------------- */

src/EXTRA-FIX/fix_deform_pressure.cpp

@@ -433,11 +433,14 @@ void FixDeformPressure::init()
   if (pressure_flag) {
     temperature = modify->get_compute_by_id(id_temp);
     if (!temperature)
-      error->all(FLERR, "Temperature ID {} for fix deform/pressure does not exist", id_temp);
+      error->all(FLERR, "Temperature compute ID {} for fix deform/pressure does not exist",
+                 id_temp);
 
     pressure = modify->get_compute_by_id(id_press);
     if (!pressure)
-      error->all(FLERR, "Pressure ID {} for fix deform/pressure does not exist", id_press);
+      error->all(FLERR, "Pressure compute ID {} for fix deform/pressure does not exist", id_press);
+    if (pressure->pressflag == 0)
+      error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
   }
 
   // if yz [3] changes and will cause box flip, then xy [5] cannot be changing

src/EXTRA-FIX/fix_npt_cauchy.cpp

@@ -653,15 +653,20 @@ void FixNPTCauchy::init()
   // set temperature and pressure ptrs
 
   temperature = modify->get_compute_by_id(id_temp);
-  if (!temperature)
-    error->all(FLERR,"Temperature ID {} for fix npt/cauchy does not exist", id_temp);
-
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 
   if (pstat_flag) {
     pressure = modify->get_compute_by_id(id_press);
     if (!pressure) error->all(FLERR,"Pressure ID {} for fix npt/cauchy does not exist", id_press);
+    if (pressure->pressflag == 0)
+      error->all(FLERR,"Compute ID {} does not compute pressure", id_press);
   }
 
   // set timesteps and frequencies

src/EXTRA-FIX/fix_temp_csld.cpp

@@ -138,20 +138,23 @@ void FixTempCSLD::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name {} for fix temp/csld does not exist", tstr);
+      error->all(FLERR,"Variable name {} for fix {} does not exist", tstr, style);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable {} for fix temp/csld is invalid style", tstr);
+    else error->all(FLERR,"Variable {} for fix {} is invalid style", tstr, style);
   }
 
   temperature = modify->get_compute_by_id(id_temp);
-  if (!temperature)
-    error->all(FLERR,"Temperature ID {} for fix temp/csld does not exist", id_temp);
-
-  if (modify->check_rigid_group_overlap(groupbit))
-    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  if ((modify->check_rigid_group_overlap(groupbit)) && (comm->me == 0))
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies with fix {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -170,7 +173,7 @@ void FixTempCSLD::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR, "Fix temp/csld variable returned negative temperature");
+      error->one(FLERR, "Fix {} variable returned negative temperature", style);
     modify->addstep_compute(update->ntimestep + nevery);
   }
 

src/EXTRA-FIX/fix_temp_csvr.cpp

@@ -47,7 +47,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), random(nullptr)
 {
-  if (narg != 7) error->all(FLERR,"Illegal fix temp/csvr command");
+  if (narg != 7) error->all(FLERR,"Incorrect number of arguments for fix {} command", style);
 
   // CSVR thermostat should be applied every step
 
@@ -75,16 +75,16 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command");
-  if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command");
+  if (t_period <= 0.0) error->all(FLERR,"Illegal fix {} command period value", style);
+  if (seed <= 0) error->all(FLERR,"Illegal fix {} command seed value", style);
 
   random = new RanMars(lmp,seed + comm->me);
 
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
+  modify->add_compute(fmt::format("{} {} temp", id_temp, group->names[igroup]));
   tflag = 1;
 
   nmax = -1;
@@ -124,17 +124,23 @@ void FixTempCSVR::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name {} for fix temp/csvr does not exist", tstr);
+      error->all(FLERR,"Variable name {} for fix {} does not exist", tstr, style);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable {} for fix temp/csvr is invalid style", tstr);
+    else error->all(FLERR,"Variable {} for fix {} is invalid style", tstr, style);
   }
 
   temperature = modify->get_compute_by_id(id_temp);
-  if (!temperature)
-    error->all(FLERR,"Temperature ID {} for fix temp/csvr does not exist", id_temp);
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
+  }
 
-  if (temperature->tempbias) which = BIAS;
-  else which = NOBIAS;
+  if ((modify->check_rigid_group_overlap(groupbit)) && (comm->me == 0))
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies with fix {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,7 +159,8 @@ void FixTempCSVR::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR, "Fix temp/csvr variable returned negative temperature");
+      error->one(FLERR, "Fix {} variable {} returned negative temperature",
+                 style, input->variable->names[tvar]);
     modify->addstep_compute(update->ntimestep + nevery);
   }
 

src/MANIFOLD/fix_nvt_manifold_rattle.cpp

@@ -187,15 +187,15 @@ void FixNVTManifoldRattle::init()
   // Makes sure the manifold params are set initially.
   update_var_params();
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0) {
-    error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle "
-               "does not exist");
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+    if (temperature->tempbias) which = BIAS;
+    else which = NOBIAS;
   }
-  temperature = modify->compute[icompute];
-  if (temperature->tempbias) which = BIAS;
-  else                        which = NOBIAS;
-
 }
 
 void FixNVTManifoldRattle::setup(int /*vflag*/)

src/MC/fix_bond_swap.cpp

@@ -136,13 +136,15 @@ void FixBondSwap::init()
   // require an atom style with molecule IDs
 
   if (atom->molecule == nullptr)
-    error->all(FLERR,
-               "Must use atom style with molecule IDs with fix bond/swap");
+    error->all(FLERR, "Must use atom style with molecule IDs with fix bond/swap");
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix bond/swap does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature) {
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
+  } else {
+    if (temperature->tempflag == 0)
+      error->all(FLERR, "Compute ID {} for fix {} does not compute a temperature", id_temp, style);
+  }
 
   // pair and bonds must be defined
   // no dihedral or improper potentials allowed
@@ -159,7 +161,7 @@ void FixBondSwap::init()
                    "topology because no angle_style is defined");
 
   if (force->dihedral || force->improper)
-    error->all(FLERR,"Fix bond/swap cannot use dihedral or improper styles");
+    error->all(FLERR,"Fix bond/swap cannot be used with dihedral or improper styles");
 
   if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 ||
       force->special_lj[3] != 1.0)