Merge pull request #1567 from akohlmey/collected-small-fixes

Collected small fixes and update for the next patch

cmake/CMakeLists.txt

@@ -37,7 +37,7 @@ include(PreventInSourceBuilds)
 
 if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
   #release comes with -O3 by default
-  set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
+  set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
 endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
 string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
 
@@ -673,5 +673,10 @@ if(PKG_KOKKOS)
   message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
 endif()
 if(PKG_KSPACE)
-  message(STATUS "Using ${FFT} as FFT")
+  message(STATUS "Using ${FFT} as primary FFT library")
+  if(FFT_SINGLE)
+    message(STATUS "Using single precision FFTs")
+  else()
+    message(STATUS "Using double precision FFTs")
+  endif()
 endif()

cmake/Modules/Packages/KSPACE.cmake

@@ -1,5 +1,5 @@
 if(PKG_KSPACE)
-  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
+  option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
   set(FFTW "FFTW3")
   if(FFT_SINGLE)
     set(FFTW "FFTW3F")
@@ -7,26 +7,30 @@ if(PKG_KSPACE)
   endif()
   find_package(${FFTW} QUIET)
   if(${FFTW}_FOUND)
-    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
+    set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
   else()
     set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
   endif()
-  set(FFT_VALUES KISS ${FFTW} MKL)
+  set(FFT_VALUES KISS FFTW3 MKL)
   set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
   validate_option(FFT FFT_VALUES)
   string(TOUPPER ${FFT} FFT)
-  if(NOT FFT STREQUAL "KISS")
+
-    find_package(${FFT} REQUIRED)
+  if(FFT STREQUAL "FFTW3")
-    if(NOT FFT STREQUAL "FFTW3F")
+    find_package(${FFTW} REQUIRED)
-      add_definitions(-DFFT_FFTW)
+    add_definitions(-DFFT_FFTW3)
-    else()
+    include_directories(${${FFTW}_INCLUDE_DIRS})
-      add_definitions(-DFFT_${FFT})
+    list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
-    endif()
+  elseif(FFT STREQUAL "MKL")
-    include_directories(${${FFT}_INCLUDE_DIRS})
+    find_package(MKL REQUIRED)
-    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
+    add_definitions(-DFFT_MKL)
+    include_directories(${MKL_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
   else()
+    # last option is KISSFFT
     add_definitions(-DFFT_KISS)
   endif()
+
   set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
   set(FFT_PACK_VALUES array pointer memcpy)
   set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})

doc/src/compute.txt

@@ -171,42 +171,40 @@ The individual style names on the "Commands
 compute"_Commands_compute.html doc page are followed by one or more of
 (g,i,k,o,t) to indicate which accelerated styles exist.
 
-"ackland/atom"_compute_ackland_atom.html -
+"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation
 "adf"_compute_adf.html - angular distribution function of triples of atoms
 "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom
-"angle"_compute_angle.html -
+"angle"_compute_angle.html - energy of each angle sub-style
-"angle/local"_compute_angle_local.html -
+"angle/local"_compute_angle_local.html - theta and energy of each angle
-"angle/local"_compute_bond_local.html - theta and energy of each angle
 "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk
-"basal/atom"_compute_basal_atom.html -
+"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed “c” lattice vector of each atom
 "body/local"_compute_body_local.html - attributes of body sub-particles
-"bond"_compute_bond.html - values computed by a bond style
+"bond"_compute_bond.html - energy of each bond sub-style
 "bond/local"_compute_bond_local.html - distance and energy of each bond
 "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
 "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom
 "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk
 "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
 "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
-"cnp/atom"_compute_cnp_atom.html -
+"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom
 "com"_compute_com.html - center-of-mass of group of atoms
 "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk
 "contact/atom"_compute_contact_atom.html - contact count for each spherical particle
 "coord/atom"_compute_coord_atom.html - coordination number for each atom
 "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
-"dihedral"_compute_dihedral.html -
+"dihedral"_compute_dihedral.html - energy of each dihedral sub-style
 "dihedral/local"_compute_dihedral_local.html - angle of each dihedral
 "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom
-"dipole/chunk"_compute_dipole_chunk.html -
+"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk
 "displace/atom"_compute_displace_atom.html - displacement of each atom
 "dpd"_compute_dpd.html -
 "dpd/atom"_compute_dpd_atom.html -
-"edpd/temp/atom"_compute_edpd_temp_atom.html -
+"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group
-"entropy/atom"_compute_entropy_atom.html -
+"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom
 "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
 "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies
 "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles
-"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle
+"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle
-"erotate/sphere/atom"_compute_erotate_sphere_atom.html -
 "event/displace"_compute_event_displace.html - detect event on atom displacement
 "fep"_compute_fep.html -
 "force/tally"_compute_tally.html -
@@ -218,17 +216,17 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
 "heat/flux/tally"_compute_tally.html -
 "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6
-"improper"_compute_improper.html -
+"improper"_compute_improper.html - energy of each improper sub-style
 "improper/local"_compute_improper_local.html - angle of each improper
 "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
 "ke"_compute_ke.html - translational kinetic energy
 "ke/atom"_compute_ke_atom.html - kinetic energy for each atom
-"ke/atom/eff"_compute_ke_atom_eff.html -
+"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model
-"ke/eff"_compute_ke_eff.html -
+"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model
 "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
-"meso/e/atom"_compute_meso_e_atom.html -
+"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms
-"meso/rho/atom"_compute_meso_rho_atom.html -
+"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms
-"meso/t/atom"_compute_meso_t_atom.html -
+"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
 "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
@@ -242,73 +240,72 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pe/tally"_compute_tally.html -
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
-"pressure/cylinder"_compute_pressure_cylinder.html -
+"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates
-"pressure/uef"_compute_pressure_uef.html -
+"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field 
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
 "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
-"ptm/atom"_compute_ptm_atom.html -
+"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method
 "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
 "reduce"_compute_reduce.html - combine per-atom quantities into a single global value
 "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk
 "reduce/region"_compute_reduce.html - same as compute reduce, within a region
 "rigid/local"_compute_rigid_local.html - extract rigid body attributes
-"saed"_compute_saed.html -
+"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes
 "slice"_compute_slice.html - extract values from global vector or array
 "smd/contact/radius"_compute_smd_contact_radius.html -
-"smd/damage"_compute_smd_damage.html -
+"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics
 "smd/hourglass/error"_compute_smd_hourglass_error.html -
-"smd/internal/energy"_compute_smd_internal_energy.html -
+"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics
-"smd/plastic/strain"_compute_smd_plastic_strain.html -
+"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics
-"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html -
+"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics
-"smd/rho"_compute_smd_rho.html -
+"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics
-"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html -
+"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics
-"smd/tlsph/dt"_compute_smd_tlsph_dt.html -
+"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics
 "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html -
 "smd/tlsph/shape"_compute_smd_tlsph_shape.html -
 "smd/tlsph/strain"_compute_smd_tlsph_strain.html -
 "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html -
-"smd/tlsph/stress"_compute_smd_tlsph_stress.html -
+"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles
-"smd/triangle/vertices"_compute_smd_triangle_vertices.html -
 "smd/triangle/vertices"_compute_smd_triangle_vertices.html -
 "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html -
 "smd/ulsph/strain"_compute_smd_ulsph_strain.html -
 "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html -
-"smd/ulsph/stress"_compute_smd_ulsph_stress.html -
+"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
-"smd/vol"_compute_smd_vol.html -
+"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics
 "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom
 "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom
 "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom
-"spin"_compute_spin.html -
+"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins
 "stress/atom"_compute_stress_atom.html - stress tensor for each atom
-"stress/mop"_compute_stress_mop.html -
+"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes
-"stress/mop/profile"_compute_stress_mop.html -
+"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes
 "stress/tally"_compute_tally.html -
-"tdpd/cc/atom"_compute_tdpd_cc_atom.html -
+"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle 
 "temp"_compute_temp.html - temperature of group of atoms
 "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
 "temp/body"_compute_temp_body.html - temperature of body particles
 "temp/chunk"_compute_temp_chunk.html - temperature of each chunk
 "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
-"temp/cs"_compute_temp_cs.html -
+"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other
 "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
-"temp/deform/eff"_compute_temp_deform_eff.html -
+"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model
-"temp/drude"_compute_temp_drude.html -
+"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs
-"temp/eff"_compute_temp_eff.html -
+"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model
 "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
 "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
 "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
 "temp/region"_compute_temp_region.html - temperature of a region of atoms
-"temp/region/eff"_compute_temp_region_eff.html -
+"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model
-"temp/rotate"_compute_temp_rotate.html -
+"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities
 "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
-"temp/uef"_compute_temp_uef.html -
+"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field
 "ti"_compute_ti.html - thermodynamic integration free energy values
 "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
 "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms
 "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
 "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
-"xrd"_compute_xrd.html - :ul
+"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul
 
 [Restrictions:] none
 

src/KOKKOS/pppm_kokkos.cpp

@@ -306,12 +306,6 @@ void PPPMKokkos<DeviceType>::init()
 
   if (me == 0) {
 
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
     if (screen) {
       fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
       fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -320,7 +314,7 @@ void PPPMKokkos<DeviceType>::init()
               estimated_accuracy);
       fprintf(screen,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
@@ -332,7 +326,7 @@ void PPPMKokkos<DeviceType>::init()
               estimated_accuracy);
       fprintf(logfile,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }

src/KSPACE/pppm.cpp

@@ -350,12 +350,6 @@ void PPPM::init()
 
   if (me == 0) {
 
-#ifdef FFT_SINGLE
-    const char fft_prec[] = "single";
-#else
-    const char fft_prec[] = "double";
-#endif
-
     if (screen) {
       fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);
       fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -364,7 +358,7 @@ void PPPM::init()
               estimated_accuracy);
       fprintf(screen,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+      fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }
@@ -376,7 +370,7 @@ void PPPM::init()
               estimated_accuracy);
       fprintf(logfile,"  estimated relative force accuracy = %g\n",
               estimated_accuracy/two_charge_force);
-      fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+      fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
       fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
               ngrid_max,nfft_both_max);
     }

src/KSPACE/pppm.h

@@ -23,11 +23,22 @@ KSpaceStyle(pppm,PPPM)
 #include "lmptype.h"
 #include <mpi.h>
 
+#if defined(FFT_FFTW3)
+#define LMP_FFT_LIB "FFTW3"
+#elif defined(FFT_MKL)
+#define LMP_FFT_LIB "MKL FFT"
+#else
+#define LMP_FFT_LIB "KISS FFT"
+#endif
+
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
 #define MPI_FFT_SCALAR MPI_FLOAT
 #else
+
 typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 

src/KSPACE/pppm_disp.cpp

@@ -474,12 +474,6 @@ void PPPMDisp::init()
     MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
 
     if (me == 0) {
-    #ifdef FFT_SINGLE
-      const char fft_prec[] = "single";
-    #else
-      const char fft_prec[] = "double";
-    #endif
-
       if (screen) {
         fprintf(screen,"  Coulomb G vector (1/distance)= %g\n",g_ewald);
         fprintf(screen,"  Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@@ -488,7 +482,7 @@ void PPPMDisp::init()
                 acc);
         fprintf(screen,"  Coulomb estimated relative force accuracy = %g\n",
                 acc/two_charge_force);
-        fprintf(screen,"  using %s precision FFTs\n",fft_prec);
+        fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
         fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",
                 ngrid_max, nfft_both_max);
       }
@@ -501,7 +495,7 @@ void PPPMDisp::init()
                 acc);
         fprintf(logfile,"  Coulomb estimated relative force accuracy = %g\n",
                 acc/two_charge_force);
-        fprintf(logfile,"  using %s precision FFTs\n",fft_prec);
+        fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
         fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",
                 ngrid_max, nfft_both_max);
       }

src/KSPACE/pppm_disp.h

@@ -23,11 +23,21 @@ KSpaceStyle(pppm/disp,PPPMDisp)
 #include "lmptype.h"
 #include <mpi.h>
 
+#if defined(FFT_FFTW3)
+#define LMP_FFT_LIB "FFTW3"
+#elif defined(FFT_MKL)
+#define LMP_FFT_LIB "MKL FFT"
+#else
+#define LMP_FFT_LIB "KISS FFT"
+#endif
+
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
 #define MPI_FFT_SCALAR MPI_FLOAT
 #else
 typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
 #define MPI_FFT_SCALAR MPI_DOUBLE
 #endif
 

src/PERI/atom_vec_peri.cpp

@@ -55,7 +55,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
   comm_f_only = 1;
   size_forward = 4;
   size_reverse = 3;
-  size_border = 11;
+  size_border = 12;
   size_velocity = 3;
   size_data_atom = 7;
   size_data_vel = 4;
@@ -357,6 +357,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -381,6 +382,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -414,6 +416,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
       buf[m++] = vfrac[j];
+      buf[m++] = rmass[j];
       buf[m++] = s0[j];
       buf[m++] = x0[j][0];
       buf[m++] = x0[j][1];
@@ -442,6 +445,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
         buf[m++] = vfrac[j];
+        buf[m++] = rmass[j];
         buf[m++] = s0[j];
         buf[m++] = x0[j][0];
         buf[m++] = x0[j][1];
@@ -463,6 +467,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
         buf[m++] = vfrac[j];
+        buf[m++] = rmass[j];
         buf[m++] = s0[j];
         buf[m++] = x0[j][0];
         buf[m++] = x0[j][1];
@@ -497,6 +502,7 @@ int AtomVecPeri::pack_border_hybrid(int n, int *list, double *buf)
   for (i = 0; i < n; i++) {
     j = list[i];
     buf[m++] = vfrac[j];
+    buf[m++] = rmass[j];
     buf[m++] = s0[j];
     buf[m++] = x0[j][0];
     buf[m++] = x0[j][1];
@@ -522,6 +528,7 @@ void AtomVecPeri::unpack_border(int n, int first, double *buf)
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];
@@ -551,6 +558,7 @@ void AtomVecPeri::unpack_border_vel(int n, int first, double *buf)
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];
@@ -576,6 +584,7 @@ int AtomVecPeri::unpack_border_hybrid(int n, int first, double *buf)
   last = first + n;
   for (i = first; i < last; i++) {
     vfrac[i] = buf[m++];
+    rmass[i] = buf[m++];
     s0[i] = buf[m++];
     x0[i][0] = buf[m++];
     x0[i][1] = buf[m++];

src/atom_vec_ellipsoid.cpp

@@ -41,7 +41,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
   comm_x_only = comm_f_only = 0;
   size_forward = 7;
   size_reverse = 6;
-  size_border = 14;
+  size_border = 15;
   size_velocity = 6;
   size_data_atom = 7;
   size_data_vel = 7;
@@ -544,6 +544,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -576,6 +577,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -618,6 +620,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
       buf[m++] = ubuf(tag[j]).d;
       buf[m++] = ubuf(type[j]).d;
       buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rmass[j];
       if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
       else {
         buf[m++] = ubuf(1).d;
@@ -657,6 +660,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(tag[j]).d;
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = rmass[j];
         if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
         else {
           buf[m++] = ubuf(1).d;
@@ -689,6 +693,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = ubuf(tag[j]).d;
         buf[m++] = ubuf(type[j]).d;
         buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = rmass[j];
         if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
         else {
           buf[m++] = ubuf(1).d;
@@ -735,6 +740,7 @@ int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf)
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
+    buf[m++] = rmass[j];
     if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
     else {
       buf[m++] = ubuf(1).d;
@@ -769,6 +775,7 @@ void AtomVecEllipsoid::unpack_border(int n, int first, double *buf)
     tag[i] = (tagint) ubuf(buf[m++]).i;
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {
@@ -812,6 +819,7 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf)
     tag[i] = (tagint) ubuf(buf[m++]).i;
     type[i] = (int) ubuf(buf[m++]).i;
     mask[i] = (int) ubuf(buf[m++]).i;
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {
@@ -854,6 +862,7 @@ int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf)
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
+    rmass[i] = buf[m++];
     ellipsoid[i] = (int) ubuf(buf[m++]).i;
     if (ellipsoid[i] == 0) ellipsoid[i] = -1;
     else {

src/utils.cpp

@@ -13,6 +13,7 @@
 
 #include <mpi.h>
 #include <cstring>
+#include <cstdlib>
 #include "utils.h"
 #include "lammps.h"
 #include "error.h"