Merge branch 'develop' into modify-fix-compute-accessors

# Conflicts:
#	src/PLUGIN/plugin.cpp

cmake/CMakeLists.txt

@@ -81,9 +81,9 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 include(CheckIncludeFileCXX)
 
 # set required compiler flags and compiler/CPU arch specific optimizations
-if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))
+if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
   if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
-    if (CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
       set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
     endif()
     if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)

cmake/Modules/LAMMPSUtils.cmake

@@ -85,7 +85,7 @@ endfunction(GenerateBinaryHeader)
 
 # fetch missing potential files
 function(FetchPotentials pkgfolder potfolder)
-  if (EXISTS "${pkgfolder}/potentials.txt")
+  if(EXISTS "${pkgfolder}/potentials.txt")
     file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
     foreach(line ${linelist})
       string(FIND ${line} " " blank)

cmake/Modules/Packages/MACHDYN.cmake

@@ -8,7 +8,7 @@ option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed on
 if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
 
-  set(EIGEN3_URL "https://download.lammps.org/thirdparty/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
+  set(EIGEN3_URL "${LAMMPS_THIRDPARTY_URL}/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
   set(EIGEN3_MD5 "4c527a9171d71a72a9d4186e65bea559" CACHE STRING "MD5 checksum of Eigen3 tarball")
   mark_as_advanced(EIGEN3_URL)
   mark_as_advanced(EIGEN3_MD5)

cmake/Modules/Packages/ML-PACE.cmake

@@ -1,11 +1,11 @@
+set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
 
-set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.4.9.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
+set(PACELIB_MD5 "a2ac3315c41a1a4a5c912bcb1bc9c5cc" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
-set(PACELIB_MD5 "4db54962fbd6adcf8c18d46e1798ceb5" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
 mark_as_advanced(PACELIB_URL)
 mark_as_advanced(PACELIB_MD5)
 
 # download library sources to build folder
-file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz SHOW_PROGRESS EXPECTED_HASH MD5=${PACELIB_MD5})
+file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5}) #SHOW_PROGRESS
 
 # uncompress downloaded sources
 execute_process(
@@ -14,12 +14,19 @@ execute_process(
   WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
 )
 
-file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE)
+file(GLOB lib-pace ${CMAKE_BINARY_DIR}/lammps-user-pace-*)
-file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE/*.cpp)
+add_subdirectory(${lib-pace}/yaml-cpp build-yaml-cpp)
+set(YAML_CPP_INCLUDE_DIR ${lib-pace}/yaml-cpp/include)
+
+file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${lib-pace}/ML-PACE)
+file(GLOB PACE_EVALUATOR_SOURCES ${lib-pace}/ML-PACE/*.cpp)
 list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp)
 
 add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})
 set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
-target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR})
+target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR} ${YAML_CPP_INCLUDE_DIR})
-target_link_libraries(lammps PRIVATE pace)
 
+
+target_link_libraries(pace PRIVATE yaml-cpp-pace)
+
+target_link_libraries(lammps PRIVATE pace)

doc/lammps.1

@@ -1,4 +1,4 @@
-.TH LAMMPS "1" "29 September 2021" "2021-09-29"
+.TH LAMMPS "1" "27 October 2021" "2021-10-27"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.

doc/src/Build_settings.rst

@@ -321,9 +321,7 @@ following settings:
 
       .. code-block:: make
 
-         LMP_INC = -DLAMMPS_JPEG
+         LMP_INC = -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG  <other LMP_INC settings>
-         LMP_INC = -DLAMMPS_PNG
-         LMP_INC = -DLAMMPS_FFMPEG
 
          JPG_INC = -I/usr/local/include   # path to jpeglib.h, png.h, zlib.h header files if make cannot find them
          JPG_PATH = -L/usr/lib            # paths to libjpeg.a, libpng.a, libz.a (.so) files if make cannot find them
@@ -372,7 +370,7 @@ including :doc:`read_data <read_data>`, :doc:`rerun <rerun>`, and
 
       .. code-block:: make
 
-         LMP_INC = -DLAMMPS_GZIP
+         LMP_INC = -DLAMMPS_GZIP   <other LMP_INC settings>
 
 This option requires that your operating system fully supports the
 "popen()" function in the standard runtime library and that a ``gzip``
@@ -454,7 +452,7 @@ those systems:
 
       .. code-block:: make
 
-         LMP_INC = -DLAMMPS_LONGLONG_TO_LONG
+         LMP_INC = -DLAMMPS_LONGLONG_TO_LONG  <other LMP_INC settings>
 
 ----------
 
@@ -481,7 +479,7 @@ e.g. to Python. Of course, the calling code has to be set up to
 
       .. code-block:: make
 
-         LMP_INC = -DLAMMPS_EXCEPTIONS
+         LMP_INC = -DLAMMPS_EXCEPTIONS   <other LMP_INC settings>
 
 .. note::
 
@@ -522,7 +520,7 @@ executable, not the library.
 
       .. code-block:: make
 
-         LMP_INC = -DLAMMPS_TRAP_FPE
+         LMP_INC = -DLAMMPS_TRAP_FPE  <other LMP_INC settings>
 
 After compilation with this flag set, the LAMMPS executable will stop
 and produce a core dump when a division by zero, overflow, illegal math

doc/src/Developer_platform.rst

@@ -42,6 +42,9 @@ Platform information functions
 .. doxygenfunction:: mpi_info
    :project: progguide
 
+.. doxygenfunction:: compress_info
+   :project: progguide
+
 
 File and path functions and global constants
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

examples/plugins/CMakeLists.txt

@@ -41,7 +41,7 @@ set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
 # Need -restrict with Intel compilers
-if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM"))
+if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
 endif()
 

lib/gpu/lal_atom.cu

@@ -18,7 +18,7 @@
 #endif
 
 __kernel void kernel_cast_x(__global numtyp4 *restrict x_type,
-                            const __global double *restrict x,
+                            const __global numtyp *restrict x,
                             const __global int *restrict type,
                             const int nall) {
   int ii=GLOBAL_ID_X;

lib/gpu/lal_atom.h

@@ -475,7 +475,7 @@ class Atom {
   UCL_Vector<numtyp,numtyp> v;
 
   #ifdef GPU_CAST
-  UCL_Vector<double,double> x_cast;
+  UCL_Vector<numtyp,numtyp> x_cast;
   UCL_Vector<int,int> type_cast;
   #endif
 

lib/gpu/lal_zbl.cu

@@ -82,9 +82,9 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
                     const __global numtyp4 *restrict coeff1,
                     const __global numtyp4 *restrict coeff2,
                     const __global numtyp4 *restrict coeff3,
-                    const double cut_globalsq,
+                    const numtyp cut_globalsq,
-                    const double cut_innersq,
+                    const numtyp cut_innersq,
-                    const double cut_inner,
+                    const numtyp cut_inner,
                     const int lj_types,
                     const __global int *dev_nbor,
                     const __global int *dev_packed,
@@ -174,9 +174,9 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
                          const __global numtyp4 *restrict coeff1_in,
                          const __global numtyp4 *restrict coeff2_in,
                          const __global numtyp4 *restrict coeff3_in,
-                         const double cut_globalsq,
+                         const numtyp cut_globalsq,
-                         const double cut_innersq,
+                         const numtyp cut_innersq,
-                         const double cut_inner,
+                         const numtyp cut_inner,
                          const __global int *dev_nbor,
                          const __global int *dev_packed,
                          __global acctyp4 *restrict ans,

lib/gpu/lal_zbl.h

@@ -67,9 +67,9 @@ class ZBL : public BaseAtomic<numtyp, acctyp> {
   /// If atom type constants fit in shared memory, use fast kernels
   bool shared_types;
 
-  double _cut_globalsq;
+  numtyp _cut_globalsq;
-  double _cut_innersq;
+  numtyp _cut_innersq;
-  double _cut_inner;
+  numtyp _cut_inner;
 
   /// Number of atom types
   int _lj_types;

lib/pace/Install.py

@@ -15,12 +15,14 @@ from install_helpers import fullpath, geturl, checkmd5sum
 # settings
 
 thisdir = fullpath('.')
-version = 'v.2021.4.9'
+version = 'v.2021.10.25'
 
 # known checksums for different PACE versions. used to validate the download.
 checksums = { \
         'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d',
         'v.2021.4.9'      : '4db54962fbd6adcf8c18d46e1798ceb5',
+        'v.2021.9.28'     : 'f98363bb98adc7295ea63974738c2a1b',
+        'v.2021.10.25'    : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc'
         }
 
 

lib/pace/Makefile

@@ -2,8 +2,11 @@ SHELL = /bin/sh
 
 # ------ FILES ------
 
-SRC_FILES = $(wildcard src/USER-PACE/*.cpp)
+YAML_CPP_PATH = src/yaml-cpp
-SRC = $(filter-out src/USER-PACE/pair_pace.cpp, $(SRC_FILES))
+YAML_CPP_INC = $(YAML_CPP_PATH)/include
+
+SRC_FILES = $(wildcard src/ML-PACE/*.cpp)
+SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES))
 
 # ------ DEFINITIONS ------
 
@@ -12,7 +15,7 @@ OBJ =   $(SRC:.cpp=.o)
 
 
 # ------ SETTINGS ------
-CXXFLAGS = -O3 -fPIC -Isrc/USER-PACE
+CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC)
 
 ARCHIVE =	ar
 ARCHFLAG =	-rc
@@ -21,9 +24,13 @@ SYSLIB =
 
 # ------ MAKE PROCEDURE ------
 
-lib: $(OBJ)
+lib: $(OBJ) lib-yaml-cpp
 	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
 
+
+lib-yaml-cpp:
+	cd $(YAML_CPP_PATH) && $(MAKE) lib
+
 # ------ COMPILE RULES ------
 
 %.o: %.cpp
@@ -32,6 +39,9 @@ lib: $(OBJ)
 # ------ CLEAN ------
 clean-all:
 	-rm -f *~ $(OBJ) $(LIB)
+	cd $(YAML_CPP_PATH) && $(MAKE) clean-all
 
 clean-build:
 	-rm -f *~ $(OBJ)
+	cd $(YAML_CPP_PATH) && $(MAKE) clean-build
+

lib/pace/Makefile.lammps

@@ -1,3 +1,3 @@
-pace_SYSINC =-I../../lib/pace/src/USER-PACE
+pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include
-pace_SYSLIB = -L../../lib/pace/ -lpace
+pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp
 pace_SYSPATH =

python/examples/matplotlib_plot.py

@@ -62,7 +62,6 @@ if me == 0:
   plt.show(block=False)
 
 # run nfreq steps at a time w/out pre/post, query compute, refresh plot
-import time
 
 while ntimestep < nsteps:
   lmp.command("run %d pre no post no" % nfreq)

python/examples/simple.py

@@ -13,7 +13,6 @@
 
 from __future__ import print_function
 import sys
-import numpy as np
 import ctypes
 
 # parse command line

python/lammps/core.py

@@ -99,7 +99,7 @@ class lammps(object):
     # load a shared object.
 
     try:
-      if ptr: self.lib = CDLL("",RTLD_GLOBAL)
+      if ptr is not None: self.lib = CDLL("",RTLD_GLOBAL)
     except OSError:
       self.lib = None
 
@@ -329,7 +329,7 @@ class lammps(object):
     #   ptr is the desired instance of LAMMPS
     #   just convert it to ctypes ptr and store in self.lmp
 
-    if not ptr:
+    if ptr is None:
 
       # with mpi4py v2+, we can pass MPI communicators to LAMMPS
       # need to adjust for type of MPI communicator object
@@ -338,7 +338,7 @@ class lammps(object):
         from mpi4py import MPI
         self.MPI = MPI
 
-      if comm:
+      if comm is not None:
         if not self.has_mpi_support:
           raise Exception('LAMMPS not compiled with real MPI library')
         if not self.has_mpi4py:
@@ -354,7 +354,7 @@ class lammps(object):
 
         narg = 0
         cargs = None
-        if cmdargs:
+        if cmdargs is not None:
           cmdargs.insert(0,"lammps")
           narg = len(cmdargs)
           for i in range(narg):
@@ -376,7 +376,7 @@ class lammps(object):
         if self.has_mpi4py and self.has_mpi_support:
           self.comm = self.MPI.COMM_WORLD
         self.opened = 1
-        if cmdargs:
+        if cmdargs is not None:
           cmdargs.insert(0,"lammps")
           narg = len(cmdargs)
           for i in range(narg):
@@ -1361,7 +1361,7 @@ class lammps(object):
     This function is a wrapper around the :cpp:func:`lammps_create_atoms`
     function of the C-library interface, and the behavior is similar except
     that the *v*, *image*, and *shrinkexceed* arguments are optional and
-    default to *None*, *None*, and *False*, respectively. With none being
+    default to *None*, *None*, and *False*, respectively. With *None* being
     equivalent to a ``NULL`` pointer in C.
 
     The lists of coordinates, types, atom IDs, velocities, image flags can
@@ -1389,7 +1389,7 @@ class lammps(object):
     :return: number of atoms created. 0 if insufficient or invalid data
     :rtype: int
     """
-    if id:
+    if id is not None:
       id_lmp = (self.c_tagint*n)()
       try:
         id_lmp[:] = id[0:n]
@@ -1411,7 +1411,7 @@ class lammps(object):
     except ValueError:
       return 0
 
-    if v:
+    if v is not None:
       v_lmp = (c_double*(three_n))()
       try:
         v_lmp[:] = v[0:three_n]
@@ -1420,7 +1420,7 @@ class lammps(object):
     else:
       v_lmp = None
 
-    if image:
+    if image is not None:
       img_lmp = (self.c_imageint*n)()
       try:
         img_lmp[:] = image[0:n]

python/lammps/pylammps.py

@@ -854,30 +854,30 @@ class IPyLammps(PyLammps):
     """
     cmd_args = [group, "image", filename, color, diameter]
 
-    if size:
+    if size is not None:
       width = size[0]
       height = size[1]
       cmd_args += ["size", width, height]
 
-    if view:
+    if view is not None:
       theta = view[0]
       phi = view[1]
       cmd_args += ["view", theta, phi]
 
-    if center:
+    if center is not None:
       flag = center[0]
       Cx = center[1]
       Cy = center[2]
       Cz = center[3]
       cmd_args += ["center", flag, Cx, Cy, Cz]
 
-    if up:
+    if up is not None:
       Ux = up[0]
       Uy = up[1]
       Uz = up[2]
       cmd_args += ["up", Ux, Uy, Uz]
 
-    if zoom:
+    if zoom is not None:
       cmd_args += ["zoom", zoom]
 
     cmd_args.append("modify backcolor " + background_color)

src/AWPMD/pair_awpmd_cut.cpp

@@ -246,8 +246,8 @@ void PairAWPMDCut::compute(int eflag, int vflag)
     fi= new Vector_3[wpmd->ni];
 
   // adding electrons
-  for (std::map<int,std::vector<int> >::iterator it=etmap.begin(); it!= etmap.end(); ++it) {
+  for (auto & it : etmap) {
-    std::vector<int> &el=it->second;
+    std::vector<int> &el=it.second;
     if (!el.size()) // should not happen
       continue;
     int s=spin[el[0]] >0 ? 0 : 1;

src/DPD-REACT/fix_eos_table.cpp

@@ -207,7 +207,7 @@ void FixEOStable::read_table(Table *tb, Table *tb2, char *file, char *keyword)
 
   // loop until section found with matching keyword
 
-  while (1) {
+  while (true) {
     if (fgets(line,MAXLINE,fp) == nullptr)
       error->one(FLERR,"Did not find keyword in table file");
     if (strspn(line," \t\n\r") == strlen(line)) continue;    // blank line

src/DPD-REACT/fix_eos_table_rx.cpp

@@ -321,7 +321,7 @@ void FixEOStableRX::read_file(char *file)
   char line[MAXLINE],*ptr;
   int eof = 0;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {
@@ -427,7 +427,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword)
 
   // loop until section found with matching keyword
 
-  while (1) {
+  while (true) {
     if (fgets(line,MAXLINE,fp) == nullptr)
       error->one(FLERR,"Did not find keyword in table file");
     if (strspn(line," \t\n\r") == strlen(line)) continue;    // blank line

src/DPD-REACT/fix_rx.cpp

@@ -255,7 +255,7 @@ void FixRX::post_constructor()
   int eof = 0;
   char * word;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {
@@ -804,7 +804,7 @@ void FixRX::read_file(char *file)
   char line[MAXLINE],*ptr;
   int eof = 0;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {
@@ -858,7 +858,7 @@ void FixRX::read_file(char *file)
 
   nreactions=0;
   sign = -1.0;
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {
@@ -1155,7 +1155,7 @@ int FixRX::rkf45_h0 (const int neq, const double t, const double /*t_stop*/,
    // compute ydot at t=t0
    rhs (t, y, ydot, v_params);
 
-   while (1)
+   while (true)
    {
       // Estimate y'' with finite-difference ...
 
@@ -1254,7 +1254,7 @@ void FixRX::odeDiagnostics()
   double max_per_proc[numCounters];
   double min_per_proc[numCounters];
 
-  if (1)
+  if (true)
   {
      static bool firstStep = true;
 
@@ -1285,7 +1285,7 @@ void FixRX::odeDiagnostics()
 
      printf("me= %d nst= %g nfc= %g time= %g nlocal= %g lmpnst= %g weight_idx= %d 1st= %d aveNeigh= %g\n", comm->me, this->diagnosticCounter[0], this->diagnosticCounter[1], this->diagnosticCounter[2], this->diagnosticCounter[3], this->diagnosticCounter[4], rx_weight_index, firstStep, averageNumNeighbors);
 
-     if (rx_weight_index != -1 && !firstStep && 0)
+     if (rx_weight_index != -1 && !firstStep && false)
      {
         double *rx_weight = atom->dvector[rx_weight_index];
 

src/DPD-REACT/pair_exp6_rx.cpp

@@ -731,7 +731,7 @@ void PairExp6rx::read_file(char *file)
   char line[MAXLINE],*ptr;
   int eof = 0;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {
@@ -838,7 +838,7 @@ void PairExp6rx::read_file2(char *file)
   char line[MAXLINE],*ptr;
   int eof = 0;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fp);
       if (ptr == nullptr) {

src/DPD-REACT/pair_multi_lucy.cpp

@@ -356,7 +356,7 @@ void PairMultiLucy::read_table(Table *tb, char *file, char *keyword)
 
   // loop until section found with matching keyword
 
-  while (1) {
+  while (true) {
     if (fgets(line,MAXLINE,fp) == nullptr)
       error->one(FLERR,"Did not find keyword in table file");
     if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line

src/DPD-REACT/pair_multi_lucy_rx.cpp

@@ -496,7 +496,7 @@ void PairMultiLucyRX::read_table(Table *tb, char *file, char *keyword)
 
   // loop until section found with matching keyword
 
-  while (1) {
+  while (true) {
     if (fgets(line,MAXLINE,fp) == nullptr)
       error->one(FLERR,"Did not find keyword in table file");
     if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line

src/EXTRA-FIX/fix_gle.cpp

@@ -234,7 +234,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
 
   char line[MAXLINE],*ptr;
   int n,nwords,ndone=0,eof=0;
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fgle);
       if (ptr == nullptr) {
@@ -300,7 +300,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
     ndone = eof = 0;
     const double cfac = force->boltz / force->mvv2e;
 
-    while (1) {
+    while (true) {
       if (comm->me == 0) {
         ptr = fgets(line,MAXLINE,fgle);
         if (ptr == nullptr) {

src/EXTRA-FIX/fix_ttm.cpp

@@ -28,7 +28,6 @@
 #include "random_mars.h"
 #include "respa.h"
 #include "potential_file_reader.h"
-#include "tokenizer.h"
 #include "update.h"
 
 #include <cmath>
@@ -491,10 +490,10 @@ void FixTTM::read_electron_temperatures(const std::string &filename)
         // check correctness of input data
 
         if ((ix < 0) || (ix >= nxgrid) || (iy < 0) || (iy >= nygrid) || (iz < 0) || (iz >= nzgrid))
-          throw parser_error("Fix ttm invalid grid index in fix ttm grid file");
+          throw TokenizerException("Fix ttm invalid grid index in fix ttm grid file","");
 
         if (T_tmp < 0.0)
-          throw parser_error("Fix ttm electron temperatures must be > 0.0");
+          throw TokenizerException("Fix ttm electron temperatures must be > 0.0","");
 
         T_electron[iz][iy][ix] = T_tmp;
         T_initial_set[iz][iy][ix] = 1;

src/EXTRA-FIX/fix_ttm.h

@@ -77,14 +77,6 @@ class FixTTM : public Fix {
   virtual void deallocate_grid();
   virtual void read_electron_temperatures(const std::string &);
   virtual void write_electron_temperatures(const std::string &);
-
-  class parser_error : public std::exception {
-    std::string message;
-
-   public:
-    parser_error(const std::string &mesg) { message = mesg; }
-    const char *what() const noexcept { return message.c_str(); }
-  };
 };
 
 }    // namespace LAMMPS_NS

src/EXTRA-FIX/fix_ttm_grid.cpp

@@ -306,7 +306,7 @@ void FixTTMGrid::read_electron_temperatures(const std::string &filename)
           int iz = values.next_int();
 
           if (ix < 0 || ix >= nxgrid || iy < 0 || iy >= nygrid || iz < 0 || iz >= nzgrid)
-            throw parser_error("Fix ttm/grid invalid grid index in input");
+            throw TokenizerException("Fix ttm/grid invalid grid index in input","");
 
           if (ix >= nxlo_in && ix <= nxhi_in && iy >= nylo_in && iy <= nyhi_in
               && iz >= nzlo_in && iz <= nzhi_in) {
@@ -314,7 +314,7 @@ void FixTTMGrid::read_electron_temperatures(const std::string &filename)
             T_initial_set[iz][iy][ix] = 1;
           }
         } else {
-          throw parser_error("Incorrect format in fix ttm electron grid file");
+          throw TokenizerException("Incorrect format in fix ttm electron grid file","");
         }
       } catch (std::exception &e) {
         error->one(FLERR,e.what());

src/EXTRA-FIX/fix_ttm_mod.cpp

@@ -584,10 +584,10 @@ void FixTTMMod::read_electron_temperatures(const std::string &filename)
         // check correctness of input data
 
         if ((ix < 0) || (ix >= nxgrid) || (iy < 0) || (iy >= nygrid) || (iz < 0) || (iz >= nzgrid))
-          throw parser_error("Fix ttm invalid grid index in fix ttm/mod grid file");
+          throw TokenizerException("Fix ttm invalid grid index in fix ttm/mod grid file","");
 
         if (T_tmp < 0.0)
-          throw parser_error("Fix ttm electron temperatures must be > 0.0");
+          throw TokenizerException("Fix ttm electron temperatures must be > 0.0","");
 
         T_electron[iz][iy][ix] = T_tmp;
         T_initial_set[iz][iy][ix] = 1;

src/EXTRA-FIX/fix_ttm_mod.h

@@ -87,14 +87,6 @@ class FixTTMMod : public Fix {
   void read_parameters(const std::string &);
   void read_electron_temperatures(const std::string &);
   void write_electron_temperatures(const std::string &);
-
-  class parser_error : public std::exception {
-    std::string message;
-
-   public:
-    parser_error(const std::string &mesg) { message = mesg; }
-    const char *what() const noexcept { return message.c_str(); }
-  };
 };
 
 }    // namespace LAMMPS_NS

src/EXTRA-FIX/fix_wall_ees.cpp

@@ -121,8 +121,10 @@ void FixWallEES::wall_particle(int m, int which, double coord)
       double* shape = bonus[ellipsoid[i]].shape;;
       MathExtra::quat_to_mat(bonus[ellipsoid[i]].quat,A);
       MathExtra::transpose_matvec(A,nhat,tempvec);
-      for (int k = 0; k<3; k++) tempvec[k] *= shape[k];
+      for (int k = 0; k<3; k++) {
-      for (int k = 0; k<3 ; k++) sigman2 += tempvec[k]*tempvec[k];
+         tempvec[k] *= shape[k];
+         sigman2 += tempvec[k]*tempvec[k];
+      }
       sigman = sqrt(sigman2);
 
       if (delta <= sigman) {

src/EXTRA-FIX/fix_wall_region_ees.cpp

@@ -194,8 +194,10 @@ void FixWallRegionEES::post_force(int /*vflag*/)
         nhat[(which+2)%3] = 0 ;
         sn2 = 0 ;
         MathExtra::transpose_matvec(A,nhat,tempvec);
-        for (int k = 0; k<3; k++) tempvec[k] *= shape[k];
+        for (int k = 0; k<3; k++) {
-        for (int k = 0; k<3 ; k++) sn2 += tempvec[k]*tempvec[k];
+          tempvec[k] *= shape[k];
+          sn2 += tempvec[k]*tempvec[k];
+        }
         sn = sqrt(sn2);
         tooclose[which] = sn;
       }
@@ -321,9 +323,11 @@ void FixWallRegionEES::ees(int m, int i)
 
   sigman2 = 0.0;
   MathExtra::transpose_matvec(A,nhat,tempvec);
-  for (int k = 0; k<3; k++) tempvec[k] *= shape[k];
+  for (int k = 0; k<3; k++) {
-  for (int k = 0; k<3; k++) sigman2 += tempvec[k]*tempvec[k];
+    tempvec[k] *= shape[k];
-  for (int k = 0; k<3; k++) SAn[k] = tempvec[k];
+    sigman2 += tempvec[k]*tempvec[k];
+    SAn[k] = tempvec[k];
+  }
 
   sigman = sqrt(sigman2);
   delta = fabs(region->contact[m].r);

src/GRANULAR/fix_pour.cpp

@@ -842,7 +842,7 @@ void FixPour::xyz_random(double h, double *coord)
       coord[2] = h;
     } else {
       double r1,r2;
-      while (1) {
+      while (true) {
         r1 = random->uniform() - 0.5;
         r2 = random->uniform() - 0.5;
         if (r1*r1 + r2*r2 < 0.25) break;

src/KIM/kim_init.cpp

@@ -251,17 +251,15 @@ void KimInit::determine_model_type_and_units(char *model_name, char *user_units,
       return;
     } else if (unit_conversion_mode) {
       KIM_Model_Destroy(&pkim);
-      int const num_systems = 5;
+      const char * unit_systems[] = {"metal", "real", "si", "cgs", "electron"};
-      char const *const systems[num_systems] = {"metal", "real", "si", "cgs", "electron"};
+      for (auto units : unit_systems) {
-      for (int i = 0; i < num_systems; ++i) {
+        get_kim_unit_names(units, lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit, error);
-        get_kim_unit_names(systems[i], lengthUnit, energyUnit, chargeUnit, temperatureUnit,
-                           timeUnit, error);
         kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased, lengthUnit, energyUnit, chargeUnit,
                                      temperatureUnit, timeUnit, model_name, &units_accepted, &pkim);
         if (units_accepted) {
           logID = fmt::format("{}_Model", comm->me);
           KIM_Model_SetLogID(pkim, logID.c_str());
-          *model_units = utils::strdup(systems[i]);
+          *model_units = utils::strdup(units);
           return;
         }
         KIM_Model_Destroy(&pkim);

src/KIM/kim_interactions.cpp

@@ -293,7 +293,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
   char line[MAXLINE], *ptr;
   int n, eof = 0;
 
-  while (1) {
+  while (true) {
     if (comm->me == 0) {
       ptr = fgets(line, MAXLINE,fp);
       if (ptr == nullptr) {

src/KOKKOS/fix_acks2_reaxff_kokkos.cpp

@@ -1966,7 +1966,7 @@ void FixACKS2ReaxFFKokkos<DeviceType>::get_chi_field()
 
 namespace LAMMPS_NS {
 template class FixACKS2ReaxFFKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixACKS2ReaxFFKokkos<LMPHostType>;
 #endif
 }

src/KOKKOS/fix_acks2_reaxff_kokkos.h

@@ -299,7 +299,7 @@ struct FixACKS2ReaxFFKokkosComputeHFunctor {
     c.template compute_h_team<NEIGHFLAG>(team, atoms_per_team, vector_length);
   }
 
-  size_t team_shmem_size(int team_size) const {
+  size_t team_shmem_size(int /*team_size*/) const {
     size_t shmem_size =
         Kokkos::View<int *, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(
             atoms_per_team) + // s_ilist
@@ -347,7 +347,7 @@ struct FixACKS2ReaxFFKokkosComputeXFunctor {
     c.template compute_x_team<NEIGHFLAG>(team, atoms_per_team, vector_length);
   }
 
-  size_t team_shmem_size(int team_size) const {
+  size_t team_shmem_size(int /*team_size*/) const {
     size_t shmem_size =
         Kokkos::View<int *, scratch_space, Kokkos::MemoryUnmanaged>::shmem_size(
             atoms_per_team) + // s_ilist

src/KOKKOS/fix_qeq_reaxff_kokkos.h

@@ -30,7 +30,6 @@ FixStyle(qeq/reax/kk/host,FixQEqReaxFFKokkos<LMPHostType>);
 #include "kokkos_type.h"
 #include "neigh_list.h"
 #include "neigh_list_kokkos.h"
-#include "kokkos_base.h"
 
 namespace LAMMPS_NS {
 
@@ -42,7 +41,7 @@ struct TagFixQEqReaxFFPackForwardComm {};
 struct TagFixQEqReaxFFUnpackForwardComm {};
 
 template<class DeviceType>
-class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase {
+class FixQEqReaxFFKokkos : public FixQEqReaxFF {
  public:
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;

src/KOKKOS/kokkos.cpp

@@ -44,7 +44,7 @@
 #define GPU_AWARE_UNKNOWN static int have_gpu_aware = -1;
 
 // TODO HIP: implement HIP-aware MPI support (UCX) detection
-#if defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL)
+#if defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET)
 GPU_AWARE_UNKNOWN
 #elif defined(KOKKOS_ENABLE_CUDA)
 
@@ -121,7 +121,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     } else if (strcmp(arg[iarg],"g") == 0 ||
                strcmp(arg[iarg],"gpus") == 0) {
 #ifndef LMP_KOKKOS_GPU
-      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA, HIP, or SYCL");
+      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled using a GPU-enabled backend");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
       ngpus = atoi(arg[iarg+1]);
@@ -162,7 +162,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
       if (ngpus > 1 && !set_flag)
         error->all(FLERR,"Could not determine local MPI rank for multiple "
-                           "GPUs with Kokkos CUDA, HIP, or SYCL because MPI library not recognized");
+                           "GPUs with Kokkos because MPI library not recognized");
 
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
@@ -204,7 +204,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
 #ifdef LMP_KOKKOS_GPU
   if (ngpus <= 0)
-    error->all(FLERR,"Kokkos has been compiled for CUDA, HIP, or SYCL but no GPUs are requested");
+    error->all(FLERR,"Kokkos has been compiled with GPU-enabled backend but no GPUs are requested");
 #endif
 
 #ifndef KOKKOS_ENABLE_SERIAL
@@ -311,7 +311,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         error->warning(FLERR,"Detected MPICH. Disabling GPU-aware MPI");
 #else
   if (me == 0)
-    error->warning(FLERR,"Kokkos with CUDA, HIP, or SYCL assumes CUDA-aware MPI is available,"
+    error->warning(FLERR,"Kokkos with GPU-enabled backend assumes GPU-aware MPI is available,"
                    " but cannot determine if this is the case\n         try"
                    " '-pk kokkos gpu/aware off' if getting segmentation faults");
 

src/KOKKOS/kokkos.h

@@ -87,7 +87,7 @@ E: Invalid Kokkos command-line args
 
 Self-explanatory.  See Section 2.7 of the manual for details.
 
-E: Could not determine local MPI rank for multiple GPUs with Kokkos CUDA
+E: Could not determine local MPI rank for multiple GPUs with Kokkos
 because MPI library not recognized
 
 The local MPI rank was not found in one of four supported environment variables.
@@ -96,13 +96,13 @@ E: Invalid number of threads requested for Kokkos: must be 1 or greater
 
 Self-explanatory.
 
-E: GPUs are requested but Kokkos has not been compiled for CUDA
+E: GPUs are requested but Kokkos has not been compiled using GPU-enabled backend
 
-Recompile Kokkos with CUDA support to use GPUs.
+Recompile Kokkos with GPU-enabled backend to use GPUs.
 
-E: Kokkos has been compiled for CUDA, HIP, or SYCL but no GPUs are requested
+E: Kokkos has been compiled with GPU-enabled backend but no GPUs are requested
 
-One or more GPUs must be used when Kokkos is compiled for CUDA/HIP/SYCL.
+One or more GPUs must be used when Kokkos is compiled for CUDA/HIP/SYCL/OpenMPTarget.
 
 W: Kokkos package already initalized, cannot reinitialize with different parameters
 

src/KOKKOS/kokkos_type.h

@@ -20,7 +20,7 @@
 
 #include <Kokkos_Core.hpp>
 #include <Kokkos_DualView.hpp>
-#include <impl/Kokkos_Timer.hpp>
+#include <Kokkos_Timer.hpp>
 #include <Kokkos_Vectorization.hpp>
 #include <Kokkos_ScatterView.hpp>
 #include <Kokkos_UnorderedMap.hpp>
@@ -34,7 +34,7 @@ constexpr int HALF = 4;
 #define ISFINITE(x) std::isfinite(x)
 #endif
 
-#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL)
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET)
 #define LMP_KOKKOS_GPU
 #endif
 
@@ -223,6 +223,11 @@ template<>
 struct ExecutionSpaceFromDevice<Kokkos::Experimental::SYCL> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
 };
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+template<>
+struct ExecutionSpaceFromDevice<Kokkos::Experimental::OpenMPTarget> {
+  static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
+};
 #endif
 
 // set host pinned space
@@ -232,6 +237,8 @@ typedef Kokkos::CudaHostPinnedSpace LMPPinnedHostType;
 typedef Kokkos::Experimental::HIPHostPinnedSpace LMPPinnedHostType;
 #elif defined(KOKKOS_ENABLE_SYCL)
 typedef Kokkos::Experimental::SYCLSharedUSMSpace LMPPinnedHostType;
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+typedef Kokkos::Serial LMPPinnedHostType;
 #endif
 
 // create simple LMPDeviceSpace typedef for non CUDA-, HIP-, or SYCL-specific
@@ -242,6 +249,8 @@ typedef Kokkos::Cuda LMPDeviceSpace;
 typedef Kokkos::Experimental::HIP LMPDeviceSpace;
 #elif defined(KOKKOS_ENABLE_SYCL)
 typedef Kokkos::Experimental::SYCL LMPDeviceSpace;
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+typedef Kokkos::Experimental::OpenMPTarget LMPDeviceSpace;
 #endif
 
 
@@ -280,6 +289,11 @@ template<>
 struct AtomicDup<HALFTHREAD,Kokkos::Experimental::SYCL> {
   using value = Kokkos::Experimental::ScatterAtomic;
 };
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::Experimental::OpenMPTarget> {
+  using value = Kokkos::Experimental::ScatterAtomic;
+};
 #endif
 
 #ifdef LMP_KOKKOS_USE_ATOMICS

src/KOKKOS/npair_kokkos.cpp

@@ -226,7 +226,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
     data.h_resize() = 0;
 
     Kokkos::deep_copy(d_scalars, h_scalars);
-#ifdef LMP_KOKKOS_GPU
+
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
     #define BINS_PER_BLOCK 2
     const int factor = atoms_per_bin<64?2:1;
 #else
@@ -605,14 +606,15 @@ void NeighborKokkosExecute<DeviceType>::build_ItemGPU(typename Kokkos::TeamPolic
     other_x[MY_II + 3 * atoms_per_bin] = itype;
   }
   other_id[MY_II] = i;
-#ifndef KOKKOS_ENABLE_SYCL
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
   int test = (__syncthreads_count(i >= 0 && i <= nlocal) == 0);
-
   if (test) return;
-#else
+#elif defined(KOKKOS_ENABLE_SYCL)
   int not_done = (i >= 0 && i <= nlocal);
   dev.team_reduce(Kokkos::Max<int>(not_done));
   if(not_done == 0) return;
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+  dev.team_barrier();
 #endif
 
   if (i >= 0 && i < nlocal) {
@@ -1055,14 +1057,15 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeGPU(typename Kokkos::TeamP
       other_x[MY_II + 4 * atoms_per_bin] = radi;
     }
     other_id[MY_II] = i;
-#ifndef KOKKOS_ENABLE_SYCL
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
     int test = (__syncthreads_count(i >= 0 && i <= nlocal) == 0);
-
     if (test) return;
-#else
+#elif defined(KOKKOS_ENABLE_SYCL)
     int not_done = (i >= 0 && i <= nlocal);
     dev.team_reduce(Kokkos::Max<int>(not_done));
     if(not_done == 0) return;
+#elif defined(KOKKOS_ENABLE_OPENMPTARGET)
+    dev.team_barrier();
 #endif
 
     if (i >= 0 && i < nlocal) {

src/KOKKOS/verlet_kokkos.cpp

@@ -283,7 +283,7 @@ void VerletKokkos::run(int n)
 
   atomKK->sync(Device,ALL_MASK);
   //static double time = 0.0;
-  //Kokkos::Impl::Timer ktimer;
+  //Kokkos::Timer ktimer;
 
   timer->init_timeout();
   for (int i = 0; i < n; i++) {
@@ -445,7 +445,7 @@ void VerletKokkos::run(int n)
     if (pair_compute_flag) {
       atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
       atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
-      Kokkos::Impl::Timer ktimer;
+      Kokkos::Timer ktimer;
       force->pair->compute(eflag,vflag);
       atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
       atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));

src/KSPACE/pppm.cpp

@@ -983,7 +983,7 @@ void PPPM::set_grid_global()
 
       h = h_x = h_y = h_z = 4.0/g_ewald;
       int count = 0;
-      while (1) {
+      while (true) {
 
         // set grid dimensions
 

src/KSPACE/pppm_dipole.cpp

@@ -783,7 +783,7 @@ void PPPMDipole::set_grid_global()
 
     h = h_x = h_y = h_z = 4.0/g_ewald;
     int count = 0;
-    while (1) {
+    while (true) {
 
       // set grid dimension
 

src/KSPACE/pppm_disp.cpp

@@ -1471,7 +1471,7 @@ int PPPMDisp::qr_alg(double **A, double **Q, int n)
   // start loop for the matrix factorization
   int count = 0;
   int countmax = 100000;
-  while (1) {
+  while (true) {
     // make a Wilkinson shift
     an1 = A[n-2][n-2];
     an = A[n-1][n-1];
@@ -2645,7 +2645,7 @@ void PPPMDisp::set_grid()
   if (!gridflag) {
     h = h_x = h_y = h_z = 4.0/g_ewald;
     int count = 0;
-    while (1) {
+    while (true) {
 
       // set grid dimension
 
@@ -3663,7 +3663,7 @@ void PPPMDisp::set_n_pppm_6()
   // decrease grid spacing until required precision is obtained
 
   int count = 0;
-  while (1) {
+  while (true) {
 
     // set grid dimension
     nx_pppm_6 = static_cast<int> (xprd/h_x);

src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.astra_arm

@@ -64,6 +64,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -73,7 +78,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.bgq

@@ -15,7 +15,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.cori2

@@ -75,6 +75,11 @@ JPG_INC =
 JPG_PATH = 	
 JPG_LIB =	#-ljpeg
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -84,7 +89,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.cygwin

@@ -65,9 +65,10 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
-# library for loading shared objects (defaults to -ldl, but should be empty on Windows)
+#  library for loading shared objects (defaults to -ldl but must be empty on Windows)
 
 override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -77,7 +78,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.mac

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.mac_mpi

@@ -66,6 +66,11 @@ JPG_INC =       -I/opt/local/include
 JPG_PATH = 	-L/opt/local/lib
 JPG_LIB =	-ljpeg
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.power

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.summit_kokkos

@@ -72,6 +72,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -81,7 +86,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.theta

@@ -70,6 +70,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -79,7 +84,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.ubuntu

@@ -69,6 +69,11 @@ JPG_INC =
 JPG_PATH = 	
 JPG_LIB = -ljpeg -lpng
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -78,7 +83,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.ubuntu_simple

@@ -68,6 +68,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -77,7 +82,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.white

@@ -69,6 +69,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -78,7 +83,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/MACHINES/Makefile.xe6

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/Makefile.mpi

@@ -65,7 +65,7 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
-# library for loading shared objects (defaults to -ldl)
+# library for loading shared objects (defaults to -ldl, should be empty on Windows)
 # uncomment to change the default
 
 # override DYN_LIB =
@@ -79,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.big

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.fftw

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.g++_mpich

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.g++_mpich_link

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.g++_openmpi

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.g++_openmpi_link

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.g++_serial

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.gpu

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.hip

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -80,7 +85,7 @@ endif
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.icc_mpich

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.icc_mpich_link

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.icc_openmpi

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.icc_openmpi_link

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.icc_serial

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.intel_coprocessor

@@ -70,6 +70,11 @@ JPG_INC =
 JPG_PATH = 	
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -79,7 +84,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi

@@ -69,6 +69,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -78,7 +83,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.intel_cpu_mpich

@@ -69,6 +69,11 @@ JPG_INC =
 JPG_PATH = 	
 JPG_LIB =	
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -78,7 +83,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi

@@ -70,6 +70,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -79,7 +84,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.jpeg

@@ -65,6 +65,11 @@ JPG_INC =       -I/usr/include
 JPG_PATH = 	-L/usr/lib
 JPG_LIB =	-ljpeg
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.knl

@@ -68,6 +68,11 @@ JPG_INC =
 JPG_PATH = 	
 JPG_LIB =	-ljpeg
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -77,7 +82,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi

@@ -70,6 +70,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -79,7 +84,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.kokkos_mpi_only

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.kokkos_omp

@@ -66,6 +66,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -75,7 +80,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.kokkos_phi

@@ -67,6 +67,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -76,7 +81,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.mgptfast

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.omp

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.oneapi

@@ -68,6 +68,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -77,7 +82,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.opt

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.pgi_mpich_link

@@ -65,6 +65,11 @@ JPG_INC =
 JPG_PATH =
 JPG_LIB =
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MAKE/OPTIONS/Makefile.png

@@ -65,6 +65,11 @@ JPG_INC =       -I/usr/include
 JPG_PATH = 	-L/usr/lib
 JPG_LIB =	-lpng
 
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
 # ---------------------------------------------------------------------
 # build rules and dependencies
 # do not edit this section
@@ -74,7 +79,7 @@ include Makefile.package
 
 EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
 EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
 EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
 EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
 

src/MANIFOLD/fix_nve_manifold_rattle.cpp

@@ -140,10 +140,8 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
     if (strcmp(arg[argi], "every") == 0) {
       nevery = utils::inumeric(FLERR,arg[argi+1],false,lmp);
       next_output = update->ntimestep + nevery;
-      if (comm->me == 0) {
+      if (comm->me == 0)
-        fprintf(screen,"Outputting every %d steps, next is %d\n",
+        utils::logmesg(lmp,"Outputting every {} steps, next is {}\n",nevery, next_output);
-                        nevery, next_output);
-      }
       argi += 2;
     } else if (error_on_unknown_keyword) {
       error->all(FLERR,"Error parsing arg \"{}\".\n",arg[argi]);
@@ -211,11 +209,9 @@ void FixNVEManifoldRattle::print_stats( const char *header )
     double inv_tdiff = 1.0/( static_cast<double>(ntimestep) - stats.last_out );
     stats.last_out = ntimestep;
 
-    fprintf(screen, "%s stats for time step " BIGINT_FORMAT " on %d atoms:\n",
+    utils::logmesg(lmp, "{} stats for time step {} on {} atoms:\n", header, ntimestep, stats.natoms);
-            header, ntimestep, stats.natoms);
+    utils::logmesg(lmp, "  iters/atom: x = {}, v = {}, dofs removed = {}\n",
-    fprintf(screen, "  iters/atom: x = %f, v = %f, dofs removed %d",
+                   x_iters * inv_tdiff, v_iters * inv_tdiff, stats.dofs_removed);
-            x_iters * inv_tdiff, v_iters * inv_tdiff, stats.dofs_removed);
-    fprintf(screen,"\n");
   }
 
   stats.x_iters_per_atom = 0;
@@ -498,7 +494,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v,
   const double c_inv = 1.0 / c;
 
 
-  while (1) {
+  while (true) {
     v[0] = vt[0] - l*no_dt[0];
     v[1] = vt[1] - l*no_dt[1];
     v[2] = vt[2] - l*no_dt[2];

src/MANIFOLD/fix_nvt_manifold_rattle.cpp

@@ -32,21 +32,21 @@
 
 ------------------------------------------------------------------------- */
 
-
 #include "fix_nvt_manifold_rattle.h"
-#include <cstring>
+
-#include <cmath>
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "error.h"
-#include "group.h"
 #include "citeme.h"
-#include "modify.h"
 #include "compute.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "modify.h"
+#include "update.h"
 
 #include "manifold.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -115,9 +115,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
       mtchain = utils::inumeric(FLERR, arg[argi+1],false,lmp);
       argi += 2;
     } else if (error_on_unknown_keyword) {
-      char msg[2048];
+      error->all(FLERR, "Error parsing arg \"{}\".\n", arg[argi]);
-      sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
-      error->all(FLERR, msg);
     } else {
       argi += 1;
     }
@@ -271,12 +269,8 @@ void FixNVTManifoldRattle::nhc_temp_integrate()
 
   factor_eta = exp(-dthalf*eta_dot[0]);
 
-  if (factor_eta == 0) {
+  if (factor_eta == 0)
-    char msg[2048];
+    error->all(FLERR, "factor_eta is 0! dthalf = {}, eta_dot[0] = {}", dthalf, eta_dot[0]);
-    sprintf(msg, "WTF, factor_eta is 0! dthalf = %f, eta_dot[0] = %f",
-            dthalf, eta_dot[0]);
-    error->all(FLERR,msg);
-  }
 
   nh_v_temp();
 

src/MANIFOLD/manifold_gaussian_bump.cpp

@@ -67,9 +67,7 @@ public:
   double get_t_from_x( double xx ) const
   {
     if (xx < x0 || xx > x1) {
-      char msg[2048];
+      err->one(FLERR,"x ( {} ) out of bounds [{}, {}]", xx, x0, x1 );
-      sprintf(msg, "x ( %g ) out of bounds [%g, %g]", xx, x0, x1 );
-      err->one(FLERR, msg);
     }
 
     // Newton iterate to get right t.
@@ -271,8 +269,6 @@ void manifold_gaussian_bump::post_param_init()
 
 
   make_lut();
-
-  // test_lut();
 }
 
 
@@ -360,31 +356,3 @@ void manifold_gaussian_bump::lut_get_z_and_zp( double rr, double &zz,
   zz  =  zleft * fmin +  zright * frac;
   zzp = zpleft * fmin + zpright * frac;
 }
-
-
-void manifold_gaussian_bump::test_lut()
-{
-  double x[3], nn[3];
-  if (comm->me != 0) return;
-
-  FILE *fp = fopen( "test_lut_gaussian.dat", "w" );
-  double dx = 0.1;
-  for (double xx = 0; xx < 20; xx += dx) {
-    x[0] = xx;
-    x[1] = 0.0;
-    x[2] = 0.0;
-    double gg = g( x );
-    n( x, nn );
-    double taper_z;
-    if (xx <= rc1) {
-            taper_z = gaussian_bump(xx);
-    } else if (xx < rc2) {
-            taper_z = lut_get_z( xx );
-    } else {
-            taper_z = 0.0;
-    }
-    fprintf( fp, "%g %g %g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z,
-             gg, nn[0], nn[1], nn[2] );
-  }
-  fclose(fp);
-}

src/MANIFOLD/manifold_gaussian_bump.h

@@ -86,8 +86,6 @@ namespace user_manifold {
     double lut_get_zp(double rr) const;
     void lut_get_z_and_zp(double rr, double &zz, double &zzp) const;
 
-    void test_lut();
-
     double taper(double);
     double taper_der(double);
   };