Merge branch 'master' into bond/react-molecule-fragment-support

cmake/Modules/CodeCoverage.cmake

@@ -15,14 +15,35 @@ if(ENABLE_COVERAGE)
             gen_coverage_xml
             COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
             WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating XML Coverage Report..."
+            COMMENT "Generating XML coverage report..."
         )
 
+        set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html)
+
+        add_custom_target(coverage_html_folder
+            COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR})
+
         add_custom_target(
             gen_coverage_html
-            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
+            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html
             WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
-            COMMENT "Generating HTML Coverage Report..."
+            COMMENT "Generating HTML coverage report..."
         )
+        add_dependencies(gen_coverage_html coverage_html_folder)
+
+        add_custom_target(clean_coverage_html
+            ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR}
+            COMMENT "Deleting HTML coverage report..."
+        )
+
+        add_custom_target(reset_coverage
+            ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda
+                              */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda
+                              */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda
+                              */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda
+            WORKIND_DIRECTORY ${CMAKE_BINARY_DIR}
+            COMMENT "Deleting coverage data files..."
+        )
+        add_dependencies(reset_coverage clean_coverage_html)
     endif()
 endif()

doc/src/Build_cmake.rst

@@ -107,7 +107,7 @@ re-compile and relink the LAMMPS executable with ``cmake --build .`` (or
 ``cmake .`` and then compile again. The included dependency tracking
 should make certain that only the necessary subset of files are
 re-compiled.  You can also delete compiled objects, libraries and
-executables with ``cmake --build . clean`` (or ``make clean``).
+executables with ``cmake --build . --target clean`` (or ``make clean``).
 
 After compilation, you may optionally install the LAMMPS executable into
 your system with:

doc/src/Build_development.rst

@@ -75,9 +75,9 @@ The unit testing facility is integrated into the CMake build process
 of the LAMMPS source code distribution itself.  It can be enabled by
 setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
 It requires the `YAML <http://pyyaml.org/>`_ library and development
-headers to compile and will download and compile the
+headers to compile and will download and compile a recent version of the
 `Googletest <https://github.com/google/googletest/>`_ C++ test framework
-for programming the tests.
+for implementing the tests.
 
 After compilation is complete, the unit testing is started in the build
 folder using the ``ctest`` command, which is part of the CMake software.
@@ -100,6 +100,30 @@ The output of this command will be looking something like this::
    
    Total Test time (real) =   0.27 sec
 
+
+The ``ctest`` command has many options, the most important ones are:
+
+.. list-table::
+
+   * - Option
+     - Function
+   * - -V
+     - verbose output: display output of individual test runs
+   * - -j <num>
+     - parallel run: run <num> tests in parallel
+   * - -R <regex>
+     - run subset of tests matching the regular expression <regex>
+   * - -E <regex>
+     - exclude subset of tests matching the regular expression <regex>
+   * - -N
+     - dry-run: display list of tests without running them
+
+In its full implementation, the unit test framework will consist of multiple
+kinds of tests implemented in different programming languages (C++, C, Python,
+Fortran) and testing different aspects of the LAMMPS software and its features.
+At the moment only tests for "force styles" are implemented. More on those
+in the next section.
+
 .. note::
 
    This unit test framework is new and still under development.
@@ -114,22 +138,141 @@ The output of this command will be looking something like this::
    the contents of the YAML files for existing test programs
    will be provided in time as well.
 
-------------
+Unit tests for force styles
+^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-You can also collect code coverage metrics while running the tests by
-enabling coverage support during building.
+A large part of LAMMPS are different "styles" for computing non-bonded
+and bonded interactions selected through the :doc:`pair_style`,
+:doc:`bond_style`, :doc:`angle_style`, :doc:`dihedral_style`,
+:doc:`improper_style`, and :doc:`kspace_style`.  Since these all share
+common interfaces, it is possible to write generic test programs that
+will call those common interfaces for small test systems with less than
+100 atoms and compare the results with pre-recorded reference results.
+A test run is then a a collection multiple individual test runs each
+with many comparisons to reference results based on template input
+files, individual command settings, relative error margins, and
+reference data stored in a YAML format file with ``.yaml``
+suffix. Currently the programs ``pair_style``, ``bond_style``, and
+``angle_style`` are implemented.  They will compare forces, energies and
+(global) stress for all atoms after a ``run 0`` calculation and after a
+few steps of MD with :doc:`fix nve <fix_nve>`, each in multiple variants
+with different settings and also for multiple accelerated styles. If a
+prerequisite style or package is missing, the individual tests are
+skipped.  All tests will be executed on a single MPI process, so using
+the CMake option ``-D BUILD_MPI=off`` can significantly speed up testing,
+since this will skip the MPI initialization for each test run.
+Below is an example command and output:
+
+.. parsed-literal::
+
+   [tests]$ pair_style mol-pair-lj_cut.yaml
+   [==========] Running 6 tests from 1 test suite.
+   [----------] Global test environment set-up.
+   [----------] 6 tests from PairStyle
+   [ RUN      ] PairStyle.plain
+   [       OK ] PairStyle.plain (24 ms)
+   [ RUN      ] PairStyle.omp
+   [       OK ] PairStyle.omp (18 ms)
+   [ RUN      ] PairStyle.intel
+   [       OK ] PairStyle.intel (6 ms)
+   [ RUN      ] PairStyle.opt
+   [  SKIPPED ] PairStyle.opt (0 ms)
+   [ RUN      ] PairStyle.single
+   [       OK ] PairStyle.single (7 ms)
+   [ RUN      ] PairStyle.extract
+   [       OK ] PairStyle.extract (6 ms)
+   [----------] 6 tests from PairStyle (62 ms total)
+
+   [----------] Global test environment tear-down
+   [==========] 6 tests from 1 test suite ran. (63 ms total)
+   [  PASSED  ] 5 tests.
+   [  SKIPPED ] 1 test, listed below:
+   [  SKIPPED ] PairStyle.opt
+
+In this particular case, 5 out of 6 sets of tests were conducted, the
+tests for the ``lj/cut/opt`` pair style was skipped, since the tests
+executable did not include it.  To learn what individual tests are performed,
+you (currently) need to read the source code.  You can use code coverage
+recording (see next section) to confirm how well the tests cover the individual
+source files.
+
+The force style test programs have a common set of options:
+
+.. list-table::
+
+   * - Option
+     - Function
+   * - -g <newfile>
+     - regenerate reference data in new YAML file
+   * - -u
+     - update reference data in the original YAML file
+   * - -s
+     - print error statistics for each group of comparisons
+   * - -v
+     - verbose output: also print the executed LAMMPS commands
+
+To add a test for a style that is not yet covered, it is usually best
+to copy a YAML file for a similar style to a new file, edit the details
+of the style (how to call it, how to set its coefficients) and then
+run test command with either the *-g* and the replace the initial
+test file with the regenerated one or the *-u* option.  The *-u* option
+will destroy the original file, if the generation run does not complete,
+so using *-g* is recommended unless the YAML file is fully tested
+and working.
+
+.. admonition:: Recommendations and notes for YAML files
+   :class: note
+
+   - The reference results should be recorded without any code
+     optimization or related compiler flags enabled.
+   - The ``epsilon`` parameter defines the relative precision with which
+     the reference results must be met.  The test geometries often have
+     high and low energy parts and thus a significant impact from
+     floating-point math truncation errors is to be expected. Some
+     functional forms and potentials are more noisy than others, so this
+     parameter needs to be adjusted. Typically a value around 1.0e-13
+     can be used, but it may need to be as large as 1.0e-8 in some
+     cases.
+   - The tests for pair styles from OPT, USER-OMP and USER-INTEL are
+     performed with automatically rescaled epsilon to account for
+     additional loss of precision from code optimizations and different
+     summation orders.
+   - When compiling with aggressive compiler optimization, some tests
+     are likely to fail.  It is recommended to inspect the individual
+     tests in detail to decide whether the specific error for a specific
+     property is acceptable (it often is), or this may be an indication
+     of mis-compiled code (or undesired large of precision due to
+     reordering of operations).
+
+Collect and visualize code coverage metrics
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+You can also collect code coverage metrics while running LAMMPS or the
+tests by enabling code coverage support during the CMake configuration:
 
 .. code-block:: bash
 
-   -D ENABLE_COVERAGE=value  # enable coverage measurements, value = no (default) or yes
+   -D ENABLE_COVERAGE=on  # enable coverage measurements (off by default)
 
-This will also add the following targets to generate coverage reports
-after running the LAMMPS executable or the unit tests:
+This will instrument all object files to write information about which
+lines of code were accessed during execution in files next to the
+corresponding object files.  These can be post-processed to visually
+show the degree of coverage and which code paths are accessed and which
+are not taken.  When working on unit tests (see above), this can be
+extremely helpful to determine which parts of the code are not executed
+and thus what kind of tests are still missing. The coverage data is
+cumulative, i.e. new data is added with each new run.
+
+Enabling code coverage will also add the following build targets to
+generate coverage reports after running the LAMMPS executable or the
+unit tests:
 
 .. code-block:: bash
 
    make gen_coverage_html   # generate coverage report in HTML format
    make gen_coverage_xml    # generate coverage report in XML format
+   make clean_coverage_html # delete folder with HTML format coverage report
+   make reset_coverage      # delete all collected coverage data and HTML output
 
 These reports require `GCOVR <https://gcovr.com/>`_ to be installed. The easiest way
 to do this to install it via pip:
@@ -137,3 +280,29 @@ to do this to install it via pip:
 .. code-block:: bash
 
    pip install git+https://github.com/gcovr/gcovr.git
+
+After post-processing with ``gen_coverage_html`` the results are in
+a folder ``coverage_html`` and can be viewed with a web browser.
+The images below illustrate how the data is presented.
+
+.. list-table::
+
+      * - .. figure:: JPG/coverage-overview-top.png
+             :target: JPG/coverage-overview-top.png
+
+          Top of the overview page
+
+        - .. figure:: JPG/coverage-overview-manybody.png
+             :target: JPG/coverage-overview-manybody.png
+
+          Styles with good coverage
+
+        - .. figure:: JPG/coverage-file-top.png
+             :target: JPG/coverage-file-top.png
+
+          Top of individual source page
+
+        - .. figure:: JPG/coverage-file-branches.png
+             :target: JPG/coverage-file-branches.png
+
+          Source page with branches

doc/src/Commands_pair.rst

@@ -92,8 +92,8 @@ OPT.
    * :doc:`drip <pair_drip>`
    * :doc:`eam (gikot) <pair_eam>`
    * :doc:`eam/alloy (gikot) <pair_eam>`
-   * :doc:`eam/cd (o) <pair_eam>`
-   * :doc:`eam/cd/old (o) <pair_eam>`
+   * :doc:`eam/cd <pair_eam>`
+   * :doc:`eam/cd/old <pair_eam>`
    * :doc:`eam/fs (gikot) <pair_eam>`
    * :doc:`edip (o) <pair_edip>`
    * :doc:`edip/multi <pair_edip>`

doc/src/Howto_cmake.rst

@@ -415,8 +415,10 @@ This is particularly convenient, if you have set a custom build command
 via the ``CMAKE_MAKE_PROGRAM`` variable.
 
 When calling the build program, you can also select which "target" is to
-be build through appending the name of the target to the build command.
-Example: ``cmake --build . all``. The following abstract targets are available:
+be build through appending the ``--target`` flag and the name of the target
+to the build command.  When using ``make`` as build tool, you can just append
+the target name to the command. Example: ``cmake --build . --target all`` or
+``make all``.  The following abstract targets are available:
 
 .. list-table::
    :header-rows: 1
@@ -432,7 +434,7 @@ Example: ``cmake --build . all``. The following abstract targets are available:
    * - ``install``
      - install all target files into folders in ``CMAKE_INSTALL_PREFIX``
    * - ``test``
-     - run some simple tests (if configured with ``-D ENABLE_TESTING=on``)
+     - run some tests (if configured with ``-D ENABLE_TESTING=on``)
    * - ``clean``
      - remove all generated files
 

doc/src/pair_eam.rst

@@ -39,15 +39,9 @@ pair_style eam/alloy/opt command
 pair_style eam/cd command
 =========================
 
-pair_style eam/cd/omp command
-=============================
-
 pair_style eam/cd/old command
 =============================
 
-pair_style eam/cd/old/omp command
-=================================
-
 pair_style eam/fs command
 =========================
 

doc/utils/sphinx-config/false_positives.txt

@@ -1984,6 +1984,7 @@ Neumann
 Nevent
 nevery
 Nevery
+newfile
 Newns
 newtype
 Neyts

potentials/ffield.comb

@@ -19,13 +19,13 @@
 # 27 entries for a system containing three elements A, B and C
 # These entries are in LAMMPS "metal" units
 #
-Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
+Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
 Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12  0
 O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12  0
 Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12  0
 Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12  0
-Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
-U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
+Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
+U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12  0
 #                                               
 Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
 O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0

src/GPU/pair_eam_alloy_gpu.cpp

@@ -31,11 +31,11 @@
 #include "domain.h"
 #include "utils.h"
 #include "suffix.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 // External functions from cuda library for atom decomposition
 
 int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
@@ -369,94 +369,112 @@ void PairEAMAlloyGPU::read_file(char *filename)
 {
   Setfl *file = setfl;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = fopen(filename,"r");
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ( (words[nwords++] = strtok(NULL," \t\n\r\f")) ) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
+        strcpy(file->elements[i], word.c_str());
       }
-  delete [] words;
 
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+        reader.next_dvector(file->nr, &file->rhor[i][1]);
       }
 
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
+
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  file->mass = new double[file->nelements];
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
     memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
     memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
-    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
     MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world);
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/GPU/pair_eam_fs_gpu.cpp

@@ -30,11 +30,12 @@
 #include "gpu_extra.h"
 #include "domain.h"
 #include "suffix.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 // External functions from cuda library for atom decomposition
 
 int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
@@ -368,58 +369,76 @@ void PairEAMFSGPU::read_file(char *filename)
 {
   Fs *file = fs;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
+        strcpy(file->elements[i], word.c_str());
       }
-  delete [] words;
 
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+
+        for (int j = 0; j < file->nelements; j++) {
+          reader.next_dvector(file->nr, &file->rhor[i][j][1]);
         }
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
 
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
@@ -427,40 +446,41 @@ void PairEAMFSGPU::read_file(char *filename)
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  file->mass = new double[file->nelements];
-  memory->create(file->frho,file->nelements,file->nrho+1,
-                                              "pair:frho");
-  memory->create(file->rhor,file->nelements,file->nelements,
-                 file->nr+1,"pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,
-                 file->nr+1,"pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      fgets(line,MAXLINE,fptr);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
+    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+    memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
 
-    for (j = 0; j < file->nelements; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
+    for (int j = 0; j < file->nelements; j++) {
       MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/KIM/kim_property.cpp

@@ -464,7 +464,8 @@ void kimProperty::command(int narg, char **arg)
         error->one(FLERR, "Error Python `kim_property_dump` function "
                           "evaluation failed!");
       }
-    }
+    } else
+      pValue = NULL;
 
     // Destroy the variable
     kim_str_cmd[1] = const_cast<char *>("delete");

src/KOKKOS/pair_eam_alloy_kokkos.cpp

@@ -29,11 +29,12 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 // Cannot use virtual inheritance on the GPU, so must duplicate code
 
 /* ---------------------------------------------------------------------- */
@@ -982,94 +983,112 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
 {
   Setfl *file = setfl;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
+        strcpy(file->elements[i], word.c_str());
       }
-  delete [] words;
 
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+        reader.next_dvector(file->nr, &file->rhor[i][1]);
       }
 
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
+
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  file->mass = new double[file->nelements];
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
     memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
     memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      fgets(line,MAXLINE,fptr);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
-    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
     MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world);
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/KOKKOS/pair_eam_fs_kokkos.cpp

@@ -29,11 +29,12 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 // Cannot use virtual inheritance on the GPU, so must duplicate code
 
 /* ---------------------------------------------------------------------- */
@@ -982,58 +983,76 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
 {
   Fs *file = fs;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    fgets(line,MAXLINE,fptr);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
+        strcpy(file->elements[i], word.c_str());
       }
-  delete [] words;
 
-  if (me == 0) {
-    fgets(line,MAXLINE,fptr);
-    sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+
+        for (int j = 0; j < file->nelements; j++) {
+          reader.next_dvector(file->nr, &file->rhor[i][j][1]);
         }
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
 
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
@@ -1041,40 +1060,41 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  file->mass = new double[file->nelements];
-  memory->create(file->frho,file->nelements,file->nrho+1,
-                                              "pair:frho");
-  memory->create(file->rhor,file->nelements,file->nelements,
-                 file->nr+1,"pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,
-                 file->nr+1,"pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      fgets(line,MAXLINE,fptr);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
+    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+    memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
 
-    for (j = 0; j < file->nelements; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
+    for (int j = 0; j < file->nelements; j++) {
       MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/KOKKOS/pair_exp6_rx_kokkos.cpp

@@ -32,6 +32,7 @@
 #include "neigh_request.h"
 #include "atom_kokkos.h"
 #include "kokkos.h"
+#include "utils.h"
 
 #ifdef _OPENMP
 #include <omp.h>
@@ -1752,7 +1753,7 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
     // strip comment, skip line if blank
 
     if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
+    nwords = utils::count_words(line);
     if (nwords == 0) continue;
 
     // concatenate additional lines until have params_per_line words
@@ -1771,7 +1772,7 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
       MPI_Bcast(&n,1,MPI_INT,0,world);
       MPI_Bcast(line,n,MPI_CHAR,0,world);
       if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
+      nwords = utils::count_words(line);
     }
 
     if (nwords != params_per_line)

src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.astra_arm

@@ -91,6 +91,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.astra_gcc

@@ -91,6 +91,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.bgl

@@ -98,6 +98,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.bgq

@@ -33,6 +33,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.chama

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.cori2

@@ -102,6 +102,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.cygwin

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.glory

@@ -109,6 +109,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.icex

@@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mac

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mac_mpi

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mingw32-cross

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mingw32-cross-mpi

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mingw64-cross

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.mingw64-cross-mpi

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.myrinet

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.power

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.redsky

@@ -112,6 +112,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.storm

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.summit_kokkos

@@ -99,6 +99,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.tacc

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.theta

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.ubuntu

@@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.ubuntu_simple

@@ -95,6 +95,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.white

@@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.xe6

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.xt3

@@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/MACHINES/Makefile.xt5

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/Makefile.mpi

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/Makefile.serial

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.big

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.fftw

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

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

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.gpu

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.hip

@@ -98,6 +98,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.icc_mpich

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.icc_mpich_link

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.icc_openmpi

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.icc_openmpi_link

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.icc_serial

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.intel_coprocessor

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi

@@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.intel_cpu_mpich

@@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.jpeg

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.knl

@@ -95,6 +95,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi

@@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.kokkos_mpi_only

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.kokkos_omp

@@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.kokkos_phi

@@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.mgptfast

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.omp

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.opt

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.pgi_mpich_link

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MAKE/OPTIONS/Makefile.png

@@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
 # Library targets
 
 $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
 	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
 	@rm -f $(ARLIB)
 	@ln -s ../$(ARLIB) $(ARLIB)

src/MANYBODY/pair_adp.cpp

@@ -29,11 +29,11 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 /* ---------------------------------------------------------------------- */
 
 PairADP::PairADP(LAMMPS *lmp) : Pair(lmp)
@@ -96,7 +96,7 @@ PairADP::~PairADP()
   if (setfl) {
     for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
     delete [] setfl->elements;
-    delete [] setfl->mass;
+    memory->destroy(setfl->mass);
     memory->destroy(setfl->frho);
     memory->destroy(setfl->rhor);
     memory->destroy(setfl->z2r);
@@ -453,7 +453,7 @@ void PairADP::coeff(int narg, char **arg)
   if (setfl) {
     for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
     delete [] setfl->elements;
-    delete [] setfl->mass;
+    memory->destroy(setfl->mass);
     memory->destroy(setfl->frho);
     memory->destroy(setfl->rhor);
     memory->destroy(setfl->z2r);
@@ -541,110 +541,130 @@ void PairADP::read_file(char *filename)
 {
   Setfl *file = setfl;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "ADP");
 
-  int me = comm->me;
-  FILE *fp;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fp = force->open_potential(filename);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open ADP potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in ADP potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in ADP potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
+        strcpy(file->elements[i], word.c_str());
       }
-  delete [] words;
 
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+      memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r");
+      memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+        reader.next_dvector(file->nr, &file->rhor[i][1]);
       }
 
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->u2r[i][j][1]);
+        }
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->w2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
+
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  file->mass = new double[file->nelements];
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
     memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
     memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:z2r");
-  memory->create(file->u2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:u2r");
-  memory->create(file->w2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:w2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+    memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r");
+    memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
     MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
-    if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]);
     MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r, u2r, w2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
-    }
-
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]);
       MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
-    }
-
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]);
       MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fp);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -912,26 +932,6 @@ void PairADP::interpolate(int n, double delta, double *f, double **spline)
   }
 }
 
-/* ----------------------------------------------------------------------
-   grab n values from file fp and put them in list
-   values can be several to a line
-   only called by proc 0
-------------------------------------------------------------------------- */
-
-void PairADP::grab(FILE *fp, char *filename, int n, double *list)
-{
-  char *ptr;
-  char line[MAXLINE];
-
-  int i = 0;
-  while (i < n) {
-    utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
-    ptr = strtok(line," \t\n\r\f");
-    if (ptr) list[i++] = atof(ptr);
-    while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 int PairADP::pack_forward_comm(int n, int *list, double *buf,

src/MANYBODY/pair_adp.h

@@ -82,7 +82,6 @@ class PairADP : public Pair {
   void allocate();
   void array2spline();
   void interpolate(int, double, double *, double **);
-  void grab(FILE *, char *, int, double *);
 
   void read_file(char *);
   void file2array();

src/MANYBODY/pair_bop.cpp

@@ -1035,145 +1035,6 @@ void PairBOP::gneigh()
 
 /* ---------------------------------------------------------------------- */
 
-void PairBOP::theta()
-{
-  int i,j,ii,jj,kk;
-  int itype,jtype,i12;
-  int temp_ij,temp_ik,temp_ijk;
-  int n,nlocal,nall,ks;
-  int nlisti;
-  int *ilist;
-  int *iilist;
-  int **firstneigh;
-  double rj2,rk2,rsq,ps;
-  double rj1k1,rj2k2;
-  double **x = atom->x;
-  int *type = atom->type;
-
-  nlocal = atom->nlocal;
-  nall = nlocal+atom->nghost;
-  ilist = list->ilist;
-  firstneigh = list->firstneigh;
-  if(update_list!=0)
-    memory_theta_grow();
-  else
-    memory_theta_create();
-  for (ii = 0; ii < nall; ii++) {
-    if(ii<nlocal)
-      i= ilist[ii];
-    else
-      i=ii;
-    itype = map[type[i]]+1;
-
-    iilist=firstneigh[i];
-    nlisti=BOP_total[i];
-    for(jj=0;jj<nlisti;jj++) {
-      temp_ij=BOP_index[i]+jj;
-      j=iilist[neigh_index[temp_ij]];
-      jtype = map[type[j]]+1;
-      if(itype==jtype)
-        i12=itype-1;
-      else if(itype<jtype)
-        i12=itype*bop_types-itype*(itype+1)/2+jtype-1;
-      else
-        i12=jtype*bop_types-jtype*(jtype+1)/2+itype-1;
-      if(i12>=npairs) {
-        error->one(FLERR,"Too many atom pairs for pair bop");
-      }
-      disij[0][temp_ij]=x[j][0]-x[i][0];
-      disij[1][temp_ij]=x[j][1]-x[i][1];
-      disij[2][temp_ij]=x[j][2]-x[i][2];
-      rsq=disij[0][temp_ij]*disij[0][temp_ij]
-          +disij[1][temp_ij]*disij[1][temp_ij]
-          +disij[2][temp_ij]*disij[2][temp_ij];
-      rij[temp_ij]=sqrt(rsq);
-      if(rij[temp_ij]<=rcut[i12])
-        neigh_flag[temp_ij]=1;
-      else
-        neigh_flag[temp_ij]=0;
-      if(rij[temp_ij]<=rcut3[i12])
-        neigh_flag3[temp_ij]=1;
-      else
-        neigh_flag3[temp_ij]=0;
-      ps=rij[temp_ij]*rdr[i12]+1.0;
-      ks=(int)ps;
-      if(nr-1<ks)
-        ks=nr-1;
-      ps=ps-ks;
-      if(ps>1.0)
-        ps=1.0;
-      betaS[temp_ij]=((pBetaS3[i12][ks-1]*ps+pBetaS2[i12][ks-1])*ps+pBetaS1[i12][ks-1])*ps+pBetaS[i12][ks-1];
-      dBetaS[temp_ij]=(pBetaS6[i12][ks-1]*ps+pBetaS5[i12][ks-1])*ps
-          +pBetaS4[i12][ks-1];
-      betaP[temp_ij]=((pBetaP3[i12][ks-1]*ps+pBetaP2[i12][ks-1])*ps
-          +pBetaP1[i12][ks-1])*ps+pBetaP[i12][ks-1];
-      dBetaP[temp_ij]=(pBetaP6[i12][ks-1]*ps+pBetaP5[i12][ks-1])*ps
-          +pBetaP4[i12][ks-1];
-      repul[temp_ij]=((pRepul3[i12][ks-1]*ps+pRepul2[i12][ks-1])*ps
-          +pRepul1[i12][ks-1])*ps+pRepul[i12][ks-1];
-      dRepul[temp_ij]=(pRepul6[i12][ks-1]*ps+pRepul5[i12][ks-1])*ps
-          +pRepul4[i12][ks-1];
-    }
-  }
-  for (ii = 0; ii < nall; ii++) {
-    n=0;
-    if(ii<nlocal)
-      i= ilist[ii];
-    else
-      i=ii;
-    iilist=firstneigh[i];
-    nlisti=BOP_total[i];
-    for(jj=0;jj<nlisti;jj++) {
-      temp_ij=BOP_index[i]+jj;
-      j=iilist[neigh_index[temp_ij]];
-      rj2=rij[temp_ij]*rij[temp_ij];
-      for(kk=jj+1;kk<nlisti;kk++) {
-        if(cos_index[i]+n>=cos_total) {
-          error->one(FLERR,"Too many atom triplets for pair bop");
-        }
-        temp_ik=BOP_index[i]+kk;
-        temp_ijk=cos_index[i]+n;
-        if(temp_ijk>=cos_total) {
-          error->one(FLERR,"Too many atom triplets for pair bop");
-        }
-        rk2=rij[temp_ik]*rij[temp_ik];
-        rj1k1=rij[temp_ij]*rij[temp_ik];
-        rj2k2=rj1k1*rj1k1;
-        if(temp_ijk>=cos_total) {
-          error->one(FLERR,"Too many atom triplets for pair bop");
-        }
-        cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij]
-            *disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1;
-        dcAng[temp_ijk][0][0]=(disij[0][temp_ik]*rj1k1-cosAng[temp_ijk]
-              *disij[0][temp_ij]*rk2)/(rj2k2);
-        dcAng[temp_ijk][1][0]=(disij[1][temp_ik]*rj1k1-cosAng[temp_ijk]
-            *disij[1][temp_ij]*rk2)/(rj2k2);
-        dcAng[temp_ijk][2][0]=(disij[2][temp_ik]*rj1k1-cosAng[temp_ijk]
-            *disij[2][temp_ij]*rk2)/(rj2k2);
-        dcAng[temp_ijk][0][1]=(disij[0][temp_ij]*rj1k1-cosAng[temp_ijk]
-            *disij[0][temp_ik]*rj2)/(rj2k2);
-        dcAng[temp_ijk][1][1]=(disij[1][temp_ij]*rj1k1-cosAng[temp_ijk]
-            *disij[1][temp_ik]*rj2)/(rj2k2);
-        dcAng[temp_ijk][2][1]=(disij[2][temp_ij]*rj1k1-cosAng[temp_ijk]
-            *disij[2][temp_ik]*rj2)/(rj2k2);
-        n++;
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairBOP::theta_mod()
-{
-  if(update_list!=0)
-    memory_theta_grow();
-  else
-    memory_theta_create();
-}
-
-/* ---------------------------------------------------------------------- */
-
 /*  The formulation differs slightly to avoid negative square roots
     in the calculation of Sigma^(1/2) of (a) Eq. 6 and (b) Eq. 11 */
 
@@ -5556,26 +5417,6 @@ void _noopt PairBOP::read_table(char *filename)
   }
 }
 
-/* ---------------------------------------------------------------------- */
-
-double PairBOP::cutoff(double rp,double vrcut,int mode,double r)
-{
-  double tmp,tmp_beta,tmp_alpha,cut_store;
-
-  if(mode==1) {
-    tmp=(rsmall-rbig)*(r-rp)/(vrcut-rp)+rbig;
-    cut_store=(erfc(tmp)-erfc(rsmall))/(erfc(rbig)-erfc(rsmall));
-  }
-  else {
-    tmp_beta=log(log(rbig)/log(rsmall))/log(rp/vrcut);
-    tmp_alpha=-log(rbig)/pow(rp,tmp_beta);
-    cut_store=(exp(-tmp_alpha*pow(r,tmp_beta))-exp(-tmp_alpha*pow(vrcut
-        ,tmp_beta)))/(exp(-tmp_alpha*pow(rp,tmp_beta))-exp(-tmp_alpha
-        *pow(vrcut,tmp_beta)));
-  }
-  return(cut_store);
-}
-
 /* ----------------------------------------------------------------------
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */

src/MANYBODY/pair_bop.h

@@ -199,14 +199,11 @@ class PairBOP : public Pair {
   void setPrepul();
   void setSign();
   void gneigh();
-  void theta();
-  void theta_mod();
   double sigmaBo(int, int);
   double PiBo(int, int);
   void memory_theta_create();
   void memory_theta_destroy();
   void memory_theta_grow();
-  double cutoff(double, double, int, double);
 
   void read_table(char *);
   void allocate();

src/MANYBODY/pair_comb.cpp

@@ -34,11 +34,13 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
 #define MAXNEIGH 24
@@ -580,92 +582,37 @@ double PairComb::init_one(int i, int j)
 
 void PairComb::read_file(char *file)
 {
-  int params_per_line = 49;
-  char **words = new char*[params_per_line+1];
-
   memory->sfree(params);
-  params = NULL;
+  params = nullptr;
   nparams = 0;
   maxparam = 0;
 
   // open file on proc 0
-
-  FILE *fp;
   if (comm->me == 0) {
-    fp = force->open_potential(file);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open COMB potential file %s",file);
-      error->one(FLERR,str);
-    }
-  }
+    PotentialFileReader reader(lmp, file, "COMB");
+    char * line;
 
-  // read each line out of file, skipping blank lines or leading '#'
-  // store line of params if all 3 element tags are in element list
+    while((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line," \t\n\r\f");
 
-  int n,nwords,ielement,jelement,kelement;
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in COMB potential file");
-
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
 
         // ielement,jelement,kelement = 1st args
         // if all 3 args are in element list, then parse this line
         // else skip to next line
+        int ielement, jelement, kelement;
 
         for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
+          if (iname == elements[ielement]) break;
         if (ielement == nelements) continue;
         for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
+          if (jname == elements[jelement]) break;
         if (jelement == nelements) continue;
         for (kelement = 0; kelement < nelements; kelement++)
-      if (strcmp(words[2],elements[kelement]) == 0) break;
+          if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
         // load up parameter settings and error check their values
@@ -679,52 +626,55 @@ void PairComb::read_file(char *file)
         params[nparams].ielement = ielement;
         params[nparams].jelement = jelement;
         params[nparams].kelement = kelement;
-    params[nparams].powerm = atof(words[3]);
-    params[nparams].c = atof(words[4]);
-    params[nparams].d = atof(words[5]);
-    params[nparams].h = atof(words[6]);
-    params[nparams].powern = atof(words[7]);
-    params[nparams].beta = atof(words[8]);
-    params[nparams].lam21 = atof(words[9]);
-    params[nparams].lam22 = atof(words[10]);
-    params[nparams].bigb1 = atof(words[11]);
-    params[nparams].bigb2 = atof(words[12]);
-    params[nparams].bigr = atof(words[13]);
-    params[nparams].bigd = atof(words[14]);
-    params[nparams].lam11 = atof(words[15]);
-    params[nparams].lam12 = atof(words[16]);
-    params[nparams].biga1 = atof(words[17]);
-    params[nparams].biga2 = atof(words[18]);
-    params[nparams].plp1 = atof(words[19]);
-    params[nparams].plp3 = atof(words[20]);
-    params[nparams].plp6 = atof(words[21]);
-    params[nparams].a123 = atof(words[22]);
-    params[nparams].aconf= atof(words[23]);
-    params[nparams].addrep = atof(words[24]);
-    params[nparams].romigb = atof(words[25]);
-    params[nparams].romigc = atof(words[26]);
-    params[nparams].romigd = atof(words[27]);
-    params[nparams].romiga = atof(words[28]);
-    params[nparams].QL1 = atof(words[29]);
-    params[nparams].QU1 = atof(words[30]);
-    params[nparams].DL1 = atof(words[31]);
-    params[nparams].DU1 = atof(words[32]);
-    params[nparams].QL2 = atof(words[33]);
-    params[nparams].QU2 = atof(words[34]);
-    params[nparams].DL2 = atof(words[35]);
-    params[nparams].DU2 = atof(words[36]);
-    params[nparams].chi = atof(words[37]);
-    params[nparams].dj  = atof(words[38]);
-    params[nparams].dk  = atof(words[39]);
-    params[nparams].dl  = atof(words[40]);
-    params[nparams].dm  = atof(words[41]);
-    params[nparams].esm1 = atof(words[42]);
-    params[nparams].cmn1 = atof(words[43]);
-    params[nparams].cml1 = atof(words[44]);
-    params[nparams].cmn2 = atof(words[45]);
-    params[nparams].cml2 = atof(words[46]);
-    params[nparams].coulcut = atof(words[47]);
-    params[nparams].hfocor = atof(words[48]);
+        params[nparams].powerm   = values.next_double();
+        params[nparams].c        = values.next_double();
+        params[nparams].d        = values.next_double();
+        params[nparams].h        = values.next_double();
+        params[nparams].powern   = values.next_double();
+        params[nparams].beta     = values.next_double();
+        params[nparams].lam21    = values.next_double();
+        params[nparams].lam22    = values.next_double();
+        params[nparams].bigb1    = values.next_double();
+        params[nparams].bigb2    = values.next_double();
+        params[nparams].bigr     = values.next_double();
+        params[nparams].bigd     = values.next_double();
+        params[nparams].lam11    = values.next_double();
+        params[nparams].lam12    = values.next_double();
+        params[nparams].biga1    = values.next_double();
+        params[nparams].biga2    = values.next_double();
+        params[nparams].plp1     = values.next_double();
+        params[nparams].plp3     = values.next_double();
+        params[nparams].plp6     = values.next_double();
+        params[nparams].a123     = values.next_double();
+        params[nparams].aconf    = values.next_double();
+        params[nparams].addrep   = values.next_double();
+        params[nparams].romigb   = values.next_double();
+        params[nparams].romigc   = values.next_double();
+        params[nparams].romigd   = values.next_double();
+        params[nparams].romiga   = values.next_double();
+        params[nparams].QL1      = values.next_double();
+        params[nparams].QU1      = values.next_double();
+        params[nparams].DL1      = values.next_double();
+        params[nparams].DU1      = values.next_double();
+        params[nparams].QL2      = values.next_double();
+        params[nparams].QU2      = values.next_double();
+        params[nparams].DL2      = values.next_double();
+        params[nparams].DU2      = values.next_double();
+        params[nparams].chi      = values.next_double();
+        params[nparams].dj       = values.next_double();
+        params[nparams].dk       = values.next_double();
+        params[nparams].dl       = values.next_double();
+        params[nparams].dm       = values.next_double();
+        params[nparams].esm1     = values.next_double();
+        params[nparams].cmn1     = values.next_double();
+        params[nparams].cml1     = values.next_double();
+        params[nparams].cmn2     = values.next_double();
+        params[nparams].cml2     = values.next_double();
+        params[nparams].coulcut  = values.next_double();
+        params[nparams].hfocor   = values.next_double();
+      } catch (TokenizerException & e) {
+        error->one(FLERR, e.what());
+      }
 
       params[nparams].powermint = int(params[nparams].powerm);
 
@@ -754,18 +704,26 @@ void PairComb::read_file(char *file)
   //        params[nparams].dj < 0.0 || params[nparams].dk < 0.0 ||
   //        params[nparams].dl < 0.0 || params[nparams].dm < 0.0 ||
           params[nparams].esm1 < 0.0)
-      error->all(FLERR,"Illegal COMB parameter");
+        error->one(FLERR,"Illegal COMB parameter");
 
       if (params[nparams].lam11 < params[nparams].lam21 ||
           params[nparams].lam12 < params[nparams].lam22 ||
           params[nparams].biga1< params[nparams].bigb1 ||
           params[nparams].biga2< params[nparams].bigb2)
-      error->all(FLERR,"Illegal COMB parameter");
+        error->one(FLERR,"Illegal COMB parameter");
 
       nparams++;
     }
+  }
 
-  delete [] words;
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if(comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/pair_comb.h

@@ -38,6 +38,8 @@ class PairComb : public Pair {
   virtual double yasu_char(double *, int &);
   double enegtot;
 
+  static const int NPARAMS_PER_LINE = 49;
+
  protected:
   struct Param {
     double lam11,lam12,lam21,lam22;

src/MANYBODY/pair_comb3.cpp

@@ -34,11 +34,12 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
 #define MAXNEIGH 24
@@ -312,109 +313,103 @@ double PairComb3::init_one(int i, int j)
 void PairComb3::read_lib()
 {
   const unsigned int MAXLIB = 1024;
-  int i,j,k,l,nwords,m;
+  int i,j,k,l,m;
   int ii,jj,kk,ll,mm,iii;
   char s[MAXLIB];
-  char **words = new char*[80];
 
-  // open libraray file on proc 0
+  // open library file on proc 0
 
   if (comm->me == 0) {
     const char filename[] = "lib.comb3";
     FILE *fp = force->open_potential(filename);
     if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file");
 
+    try {
       // read and store at the same time
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    utils::sfgets(FLERR,s,MAXLIB,fp,filename,error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    ccutoff[0] = atof(words[0]);
-    ccutoff[1] = atof(words[1]);
-    ccutoff[2] = atof(words[2]);
-    ccutoff[3] = atof(words[3]);
-    ccutoff[4] = atof(words[4]);
-    ccutoff[5] = atof(words[5]);
 
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    ch_a[0] = atof(words[0]);
-    ch_a[1] = atof(words[1]);
-    ch_a[2] = atof(words[2]);
-    ch_a[3] = atof(words[3]);
-    ch_a[4] = atof(words[4]);
-    ch_a[5] = atof(words[5]);
-    ch_a[6] = atof(words[6]);
+      ValueTokenizer values(s, " \t\n\r\f");
+
+      ccutoff[0] = values.next_double();
+      ccutoff[1] = values.next_double();
+      ccutoff[2] = values.next_double();
+      ccutoff[3] = values.next_double();
+      ccutoff[4] = values.next_double();
+      ccutoff[5] = values.next_double();
 
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    nsplpcn = atoi(words[0]);
-    nsplrad = atoi(words[1]);
-    nspltor = atoi(words[2]);
+      values = ValueTokenizer(s, " \t\n\r\f");
+
+      ch_a[0] = values.next_double();
+      ch_a[1] = values.next_double();
+      ch_a[2] = values.next_double();
+      ch_a[3] = values.next_double();
+      ch_a[4] = values.next_double();
+      ch_a[5] = values.next_double();
+      ch_a[6] = values.next_double();
 
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    maxx = atoi(words[0]);
-    maxy = atoi(words[1]);
-    maxz = atoi(words[2]);
+      values = ValueTokenizer(s, " \t\n\r\f");
+
+      nsplpcn = values.next_int();
+      nsplrad = values.next_int();
+      nspltor = values.next_int();
 
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    maxxc = atoi(words[0]);
-    maxyc = atoi(words[1]);
-    maxconj = atoi(words[2]);
+      values = ValueTokenizer(s, " \t\n\r\f");
+
+      maxx = values.next_int();
+      maxy = values.next_int();
+      maxz = values.next_int();
+
+      utils::sfgets(FLERR,s,MAXLIB,fp,filename,error);
+      values = ValueTokenizer(s, " \t\n\r\f");
+
+      maxxc   = values.next_int();
+      maxyc   = values.next_int();
+      maxconj = values.next_int();
 
       for (l = 0; l < nsplpcn; l++) {
         utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-      nwords = 0;
-      words[nwords++] = strtok(s," \t\n\r\f");
-      while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-      maxxcn[l] = atoi(words[1]);
-      vmaxxcn[l] = atof(words[2]);
-      dvmaxxcn[l] = atof(words[3]);
+        values = ValueTokenizer(s, " \t\n\r\f");
+        values.skip(1);
+
+        maxxcn[l]   = values.next_int();
+        vmaxxcn[l]  = values.next_double();
+        dvmaxxcn[l] = values.next_double();
       }
 
       utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-    nwords = 0;
-    words[nwords++] = strtok(s," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-    ntab = atoi(words[0]);
+      values = ValueTokenizer(s, " \t\n\r\f");
 
-    for (i=0; i<ntab+1; i++){
+      ntab = values.next_int();
+
+      for (i = 0; i < (ntab + 1); i++){
         utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-      nwords = 0;
-      words[nwords++] = strtok(s," \t\n\r\f");
-      while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-      pang[i]    = atof(words[1]);
-      dpang[i]   = atof(words[2]);
-      ddpang[i]  = atof(words[3]);
+        values = ValueTokenizer(s, " \t\n\r\f");
+        values.skip(1);
+
+        pang[i]   = values.next_double();
+        dpang[i]  = values.next_double();
+        ddpang[i] = values.next_double();
       }
 
       for (l = 0; l < nsplpcn; l++)
-      for (i=0; i<maxx+1; i++)
-        for (j=0; j<maxy+1; j++)
-          for (k=0; k<maxz+1; k++) {
+        for (i = 0; i < (maxx + 1); i++)
+          for (j = 0; j < (maxy + 1); j++)
+            for (k = 0; k < (maxz + 1); k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-            ll = atoi(words[0])-1;
-            ii = atoi(words[1]);
-            jj = atoi(words[2]);
-            kk = atoi(words[3]);
-            pcn_grid[ll][ii][jj][kk]     = atof(words[4]);
-            pcn_gridx[ll][ii][jj][kk]    = atof(words[5]);
-            pcn_gridy[ll][ii][jj][kk]    = atof(words[6]);
-            pcn_gridz[ll][ii][jj][kk]    = atof(words[7]);
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int() - 1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int();
+              pcn_grid[ll][ii][jj][kk]  = values.next_double();
+              pcn_gridx[ll][ii][jj][kk] = values.next_double();
+              pcn_gridy[ll][ii][jj][kk] = values.next_double();
+              pcn_gridz[ll][ii][jj][kk] = values.next_double();
             }
 
       for (l = 0; l < nsplpcn; l++)
@@ -422,63 +417,60 @@ void PairComb3::read_lib()
           for (j = 0; j < maxy; j++)
             for (k = 0; k < maxz; k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-           ll = atoi(words[0])-1;
-           ii = atoi(words[1]);
-           jj = atoi(words[2]);
-           kk = atoi(words[3]);
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int()-1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int();
+
               for(iii = 0; iii < 2; iii++) {
                 utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-             nwords = 0;
-             words[nwords++] = strtok(s," \t\n\r\f");
-             while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
+                values = ValueTokenizer(s, " \t\n\r\f");
+
                 for(m = 0; m < 32 ; m++) {
                   mm = iii*32 + m;
-               pcn_cubs[ll][ii][jj][kk][mm] = atof(words[m]);
+                  pcn_cubs[ll][ii][jj][kk][mm] = values.next_double();
                 }
               }
             }
 
       for (l = 0; l < nsplrad; l++)
-      for (i=0; i<maxxc+1; i++)
-        for (j=0; j<maxyc+1; j++)
+        for (i = 0; i < (maxxc + 1); i++)
+          for (j = 0; j < (maxyc + 1); j++)
             for (k = 0; k < maxconj; k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-            ll = atoi(words[0])-1;
-            ii = atoi(words[1]);
-            jj = atoi(words[2]);
-            kk = atoi(words[3])-1;
-            rad_grid[ll][ii][jj][kk]     = atof(words[4]);
-            rad_gridx[ll][ii][jj][kk]    = atof(words[5]);
-            rad_gridy[ll][ii][jj][kk]    = atof(words[6]);
-            rad_gridz[ll][ii][jj][kk]    = atof(words[7]);
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int() - 1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int() - 1;
+              rad_grid[ll][ii][jj][kk]  = values.next_double();
+              rad_gridx[ll][ii][jj][kk] = values.next_double();
+              rad_gridy[ll][ii][jj][kk] = values.next_double();
+              rad_gridz[ll][ii][jj][kk] = values.next_double();
             }
 
       for (l = 0; l < nsplrad; l++)
         for (i = 0; i < maxxc; i++)
           for (j = 0; j < maxyc; j++)
-          for (k=0; k<maxconj-1; k++) {
+            for (k = 0; k < (maxconj - 1); k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-            ll = atoi(words[0])-1;
-            ii = atoi(words[1]);
-            jj = atoi(words[2]);
-            kk = atoi(words[3])-1;
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int() - 1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int() - 1;
+
               for (iii = 0; iii < 2; iii++) {
                 utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-              nwords = 0;
-              words[nwords++] = strtok(s," \t\n\r\f");
-              while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
+                values = ValueTokenizer(s, " \t\n\r\f");
+
                 for(m = 0; m < 32 ; m++){
                   mm = iii * 32 + m;
-                rad_spl[ll][ii][jj][kk][mm] = atof(words[m]);
+                  rad_spl[ll][ii][jj][kk][mm] = values.next_double();
                 }
               }
             }
@@ -488,17 +480,16 @@ void PairComb3::read_lib()
           for (j=0; j<maxyc+1; j++)
             for (k=0; k<maxconj; k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-            ll = atoi(words[0])-1;
-            ii = atoi(words[1]);
-            jj = atoi(words[2]);
-            kk = atoi(words[3])-1;
-            tor_grid[ll][ii][jj][kk]     = atof(words[4]);
-            tor_gridx[ll][ii][jj][kk]    = atof(words[5]);
-            tor_gridy[ll][ii][jj][kk]    = atof(words[6]);
-            tor_gridz[ll][ii][jj][kk]    = atof(words[7]);
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int() - 1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int() - 1;
+              tor_grid[ll][ii][jj][kk]  = values.next_double();
+              tor_gridx[ll][ii][jj][kk] = values.next_double();
+              tor_gridy[ll][ii][jj][kk] = values.next_double();
+              tor_gridz[ll][ii][jj][kk] = values.next_double();
             }
 
       for (l=0; l<nspltor; l++)
@@ -506,26 +497,27 @@ void PairComb3::read_lib()
           for (j=0; j<maxyc; j++)
             for (k=0; k<maxconj-1; k++) {
               utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-            nwords = 0;
-            words[nwords++] = strtok(s," \t\n\r\f");
-            while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
-            ll = atoi(words[0])-1;
-            ii = atoi(words[1]);
-            jj = atoi(words[2]);
-            kk = atoi(words[3])-1;
+              values = ValueTokenizer(s, " \t\n\r\f");
+
+              ll = values.next_int() - 1;
+              ii = values.next_int();
+              jj = values.next_int();
+              kk = values.next_int() - 1;
               for(iii=0; iii<2; iii++) {
                 utils::sfgets(FLERR, s, MAXLIB, fp, filename, error);
-              nwords = 0;
-              words[nwords++] = strtok(s," \t\n\r\f");
-              while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
+                values = ValueTokenizer(s, " \t\n\r\f");
+
                 for (m = 0; m < 32 ; m++){
                   mm=iii*32+m;
-                tor_spl[ll][ii][jj][kk][mm] = atof(words[m]);
+                  tor_spl[ll][ii][jj][kk][mm] = values.next_double();
                 }
               }
             }
-
       fclose(fp);
+    } catch (TokenizerException & e) {
+      fclose(fp);
+      error->one(FLERR, e.what());
+    }
   }
 
   k = 0;
@@ -584,102 +576,43 @@ void PairComb3::read_lib()
 
   MPI_Bcast(&iin2[0][0],32,MPI_INT,0,world);
   MPI_Bcast(&iin3[0][0],192,MPI_INT,0,world);
-  delete [] words;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairComb3::read_file(char *file)
 {
-  int params_per_line = 74;
-  char **words = new char*[params_per_line+1];
-
-  if (params) delete [] params;
-  params = NULL;
+  memory->sfree(params);
+  params = nullptr;
   nparams = 0;
+  maxparam = 0;
 
   // open file on proc 0
-
-  FILE *fp;
   if (comm->me == 0) {
-    fp = force->open_potential(file);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open COMB3 potential file %s",file);
-      error->one(FLERR,str);
-    }
-  }
+    PotentialFileReader reader(lmp, file, "COMB3");
+    char * line;
 
-  // read each line out of file, skipping blank lines or leading '#'
-  // store line of params if all 3 element tags are in element list
+    while((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line, " \t\n\r\f");
 
-  int n,nwords,ielement,jelement,kelement;
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-  nwords=0;
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-    if (nwords != params_per_line){
-      error->all(FLERR,"Incorrect format in COMB3 potential file");
-}
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((nwords <= params_per_line)
-           && (words[nwords++] = strtok(NULL," \t\n\r\f"))) {
-      continue;
-    }
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
 
         // ielement,jelement,kelement = 1st args
         // if all 3 args are in element list, then parse this line
         // else skip to next line
+        int ielement, jelement, kelement;
 
         for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
+          if (iname == elements[ielement]) break;
         if (ielement == nelements) continue;
         for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
+          if (jname == elements[jelement]) break;
         if (jelement == nelements) continue;
         for (kelement = 0; kelement < nelements; kelement++)
-      if (strcmp(words[2],elements[kelement]) == 0) break;
+          if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
         // load up parameter settings and error check their values
@@ -693,78 +626,81 @@ void PairComb3::read_file(char *file)
         params[nparams].ielement = ielement;
         params[nparams].jelement = jelement;
         params[nparams].kelement = kelement;
-    params[nparams].ielementgp = atoi(words[3]);
-    params[nparams].jelementgp = atoi(words[4]);
-    params[nparams].kelementgp = atoi(words[5]);
-    params[nparams].ang_flag = atoi(words[6]);
-    params[nparams].pcn_flag = atoi(words[7]);
-    params[nparams].rad_flag = atoi(words[8]);
-    params[nparams].tor_flag = atoi(words[9]);
-    params[nparams].vdwflag = atof(words[10]);
-    params[nparams].powerm = atof(words[11]);
-    params[nparams].veps = atof(words[12]);
-    params[nparams].vsig = atof(words[13]);
-    params[nparams].paaa = atof(words[14]);
-    params[nparams].pbbb = atof(words[15]);
-    params[nparams].lami = atof(words[16]);
-    params[nparams].alfi = atof(words[17]);
-    params[nparams].powern = atof(words[18]);
-    params[nparams].QL = atof(words[19]);
-    params[nparams].QU = atof(words[20]);
-    params[nparams].DL = atof(words[21]);
-    params[nparams].DU = atof(words[22]);
-    params[nparams].qmin = atof(words[23]);
-    params[nparams].qmax = atof(words[24]);
-    params[nparams].chi = atof(words[25]);
-    params[nparams].dj  = atof(words[26]);
-    params[nparams].dk  = atof(words[27]);
-    params[nparams].dl  = atof(words[28]);
-    params[nparams].esm = atof(words[29]);
-    params[nparams].cmn1 = atof(words[30]);
-    params[nparams].cmn2 = atof(words[31]);
-    params[nparams].pcmn1 = atof(words[32]);
-    params[nparams].pcmn2 = atof(words[33]);
-    params[nparams].coulcut = atof(words[34]);
-    params[nparams].polz = atof(words[35]);
-    params[nparams].curl = atof(words[36]);
-    params[nparams].curlcut1 = atof(words[37]);
-    params[nparams].curlcut2 = atof(words[38]);
-    params[nparams].curl0 = atof(words[39]);
-    params[nparams].alpha1 = atof(words[40]);
-    params[nparams].bigB1 = atof(words[41]);
-    params[nparams].alpha2 = atof(words[42]);
-    params[nparams].bigB2 = atof(words[43]);
-    params[nparams].alpha3 = atof(words[44]);
-    params[nparams].bigB3 = atof(words[45]);
-    params[nparams].lambda = atof(words[46]);
-    params[nparams].bigA = atof(words[47]);
-    params[nparams].beta = atof(words[48]);
-    params[nparams].bigr = atof(words[49]);
-    params[nparams].bigd = atof(words[50]);
-    params[nparams].pcos6 = atof(words[51]);
-    params[nparams].pcos5 = atof(words[52]);
-    params[nparams].pcos4 = atof(words[53]);
-    params[nparams].pcos3 = atof(words[54]);
-    params[nparams].pcos2 = atof(words[55]);
-    params[nparams].pcos1 = atof(words[56]);
-    params[nparams].pcos0 = atof(words[57]);
-    params[nparams].pcna = atof(words[58]);
-    params[nparams].pcnb = atof(words[59]);
-    params[nparams].pcnc = atof(words[60]);
-    params[nparams].pcnd = atof(words[61]);
-    params[nparams].p6p0 = atof(words[62]);
-    params[nparams].p6p1 = atof(words[63]);
-    params[nparams].p6p2 = atof(words[64]);
-    params[nparams].p6p3 = atof(words[65]);
-    params[nparams].p6p4 = atof(words[66]);
-    params[nparams].p6p5 = atof(words[67]);
-    params[nparams].p6p6 = atof(words[68]);
-    params[nparams].ptork1=atof(words[69]);
-    params[nparams].ptork2=atof(words[70]);
-    params[nparams].addrepr=atof(words[71]);
-    params[nparams].addrep=atof(words[72]);
-    params[nparams].pcross = atof(words[73]);
+        params[nparams].ielementgp = values.next_int();
+        params[nparams].jelementgp = values.next_int();
+        params[nparams].kelementgp = values.next_int();
+        params[nparams].ang_flag   = values.next_int();
+        params[nparams].pcn_flag   = values.next_int();
+        params[nparams].rad_flag   = values.next_int();
+        params[nparams].tor_flag   = values.next_int();
+        params[nparams].vdwflag    = values.next_double();
+        params[nparams].powerm     = values.next_double();
+        params[nparams].veps       = values.next_double();
+        params[nparams].vsig       = values.next_double();
+        params[nparams].paaa       = values.next_double();
+        params[nparams].pbbb       = values.next_double();
+        params[nparams].lami       = values.next_double();
+        params[nparams].alfi       = values.next_double();
+        params[nparams].powern     = values.next_double();
+        params[nparams].QL         = values.next_double();
+        params[nparams].QU         = values.next_double();
+        params[nparams].DL         = values.next_double();
+        params[nparams].DU         = values.next_double();
+        params[nparams].qmin       = values.next_double();
+        params[nparams].qmax       = values.next_double();
+        params[nparams].chi        = values.next_double();
+        params[nparams].dj         = values.next_double();
+        params[nparams].dk         = values.next_double();
+        params[nparams].dl         = values.next_double();
+        params[nparams].esm        = values.next_double();
+        params[nparams].cmn1       = values.next_double();
+        params[nparams].cmn2       = values.next_double();
+        params[nparams].pcmn1      = values.next_double();
+        params[nparams].pcmn2      = values.next_double();
+        params[nparams].coulcut    = values.next_double();
+        params[nparams].polz       = values.next_double();
+        params[nparams].curl       = values.next_double();
+        params[nparams].curlcut1   = values.next_double();
+        params[nparams].curlcut2   = values.next_double();
+        params[nparams].curl0      = values.next_double();
+        params[nparams].alpha1     = values.next_double();
+        params[nparams].bigB1      = values.next_double();
+        params[nparams].alpha2     = values.next_double();
+        params[nparams].bigB2      = values.next_double();
+        params[nparams].alpha3     = values.next_double();
+        params[nparams].bigB3      = values.next_double();
+        params[nparams].lambda     = values.next_double();
+        params[nparams].bigA       = values.next_double();
+        params[nparams].beta       = values.next_double();
+        params[nparams].bigr       = values.next_double();
+        params[nparams].bigd       = values.next_double();
+        params[nparams].pcos6      = values.next_double();
+        params[nparams].pcos5      = values.next_double();
+        params[nparams].pcos4      = values.next_double();
+        params[nparams].pcos3      = values.next_double();
+        params[nparams].pcos2      = values.next_double();
+        params[nparams].pcos1      = values.next_double();
+        params[nparams].pcos0      = values.next_double();
+        params[nparams].pcna       = values.next_double();
+        params[nparams].pcnb       = values.next_double();
+        params[nparams].pcnc       = values.next_double();
+        params[nparams].pcnd       = values.next_double();
+        params[nparams].p6p0       = values.next_double();
+        params[nparams].p6p1       = values.next_double();
+        params[nparams].p6p2       = values.next_double();
+        params[nparams].p6p3       = values.next_double();
+        params[nparams].p6p4       = values.next_double();
+        params[nparams].p6p5       = values.next_double();
+        params[nparams].p6p6       = values.next_double();
+        params[nparams].ptork1     = values.next_double();
+        params[nparams].ptork2     = values.next_double();
+        params[nparams].addrepr    = values.next_double();
+        params[nparams].addrep     = values.next_double();
+        params[nparams].pcross     = values.next_double();
         params[nparams].powermint = int(params[nparams].powerm);
+      } catch (TokenizerException & e) {
+        error->one(FLERR, e.what());
+      }
 
       // parameter sanity checks
 
@@ -783,12 +719,20 @@ void PairComb3::read_file(char *file)
           params[nparams].esm < 0.0 || params[nparams].veps < 0.0 ||
           params[nparams].vsig < 0.0 || params[nparams].vdwflag < 0.0
           )
-      error->all(FLERR,"Illegal COMB3 parameter");
+        error->one(FLERR,"Illegal COMB3 parameter");
 
       nparams++;
     }
+  }
 
-  delete [] words;
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if(comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/pair_comb3.h

@@ -37,8 +37,10 @@ class PairComb3 : public Pair {
   virtual double combqeq(double *, int &);
   double enegtot;
 
- // general potential parameters
+  static const int NPARAMS_PER_LINE = 74;
+
  protected:
+ // general potential parameters
   struct Param {
     int ielement,jelement,kelement,powermint;
     int ielementgp,jelementgp,kelementgp;       //element group

src/MANYBODY/pair_eam.cpp

@@ -29,6 +29,8 @@
 #include "error.h"
 #include "update.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
@@ -462,30 +464,43 @@ void PairEAM::read_file(char *filename)
 {
   Funcfl *file = &funcfl[nfuncfl-1];
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
+    try {
+      char * line = nullptr;
+
+      reader.skip_line();
+
+      line = reader.next_line(2);
+      ValueTokenizer values(line);
+      values.next_int(); // ignore
+      file->mass = values.next_double();
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->frho, (file->nrho+1), "pair:frho");
+      memory->create(file->rhor, (file->nr+1), "pair:rhor");
+      memory->create(file->zr, (file->nr+1), "pair:zr");
+
+      reader.next_dvector(file->nrho, &file->frho[1]);
+      reader.next_dvector(file->nr, &file->zr[1]);
+      reader.next_dvector(file->nr, &file->rhor[1]);
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
     }
   }
 
-  int tmp,nwords;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    sscanf(line,"%d %lg",&tmp,&file->mass);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    nwords = sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
-  }
-
-  MPI_Bcast(&nwords,1,MPI_INT,0,world);
   MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
@@ -493,23 +508,15 @@ void PairEAM::read_file(char *filename)
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
-    error->all(FLERR,"Invalid EAM potential file");
-
+  if(comm->me != 0) {
     memory->create(file->frho, (file->nrho+1), "pair:frho");
     memory->create(file->rhor, (file->nr+1), "pair:rhor");
     memory->create(file->zr, (file->nr+1), "pair:zr");
+  }
 
-  if (me == 0) grab(fptr,file->nrho,&file->frho[1]);
   MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world);
-
-  if (me == 0) grab(fptr,file->nr,&file->zr[1]);
   MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world);
-
-  if (me == 0) grab(fptr,file->nr,&file->rhor[1]);
   MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world);
-
-  if (me == 0) fclose(fptr);
 }
 
 /* ----------------------------------------------------------------------
@@ -782,26 +789,6 @@ void PairEAM::interpolate(int n, double delta, double *f, double **spline)
   }
 }
 
-/* ----------------------------------------------------------------------
-   grab n values from file fp and put them in list
-   values can be several to a line
-   only called by proc 0
-------------------------------------------------------------------------- */
-
-void PairEAM::grab(FILE *fptr, int n, double *list)
-{
-  char *ptr;
-  char line[MAXLINE];
-
-  int i = 0;
-  while (i < n) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error);
-    ptr = strtok(line," \t\n\r\f");
-    if (ptr) list[i++] = atof(ptr);
-    while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 double PairEAM::single(int i, int j, int itype, int jtype,

src/MANYBODY/pair_eam.h

@@ -107,7 +107,6 @@ class PairEAM : public Pair {
   virtual void allocate();
   virtual void array2spline();
   void interpolate(int, double, double *, double **);
-  void grab(FILE *, int, double *);
 
   virtual void read_file(char *);
   virtual void file2array();

src/MANYBODY/pair_eam_alloy.cpp

@@ -24,11 +24,11 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 /* ---------------------------------------------------------------------- */
 
 PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp)
@@ -61,7 +61,7 @@ void PairEAMAlloy::coeff(int narg, char **arg)
   if (setfl) {
     for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
     delete [] setfl->elements;
-    delete [] setfl->mass;
+    memory->destroy(setfl->mass);
     memory->destroy(setfl->frho);
     memory->destroy(setfl->rhor);
     memory->destroy(setfl->z2r);
@@ -117,98 +117,112 @@ void PairEAMAlloy::read_file(char *filename)
 {
   Setfl *file = setfl;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
-  }
-  delete [] words;
-
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    nwords = sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+        strcpy(file->elements[i], word.c_str());
       }
 
-  MPI_Bcast(&nwords,1,MPI_INT,0,world);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+        reader.next_dvector(file->nr, &file->rhor[i][1]);
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
+
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
-    error->all(FLERR,"Invalid EAM potential file");
-
-  file->mass = new double[file->nelements];
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
     memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
     memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
-                 "pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
-    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
     MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world);
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/MANYBODY/pair_eam_cd.cpp

@@ -28,6 +28,7 @@
 #include "neigh_list.h"
 #include "memory.h"
 #include "error.h"
+#include "tokenizer.h"
 
 using namespace LAMMPS_NS;
 
@@ -512,16 +513,20 @@ void PairEAMCD::read_h_coeff(char *filename)
     while(fgets(nextline, MAXLINE, fptr) != NULL) {
       strcpy(line, nextline);
     }
-    char* ptr = strtok(line, " \t\n\r\f");
-    int degree = atoi(ptr);
+
+    ValueTokenizer values(line, " \t\n\r\f");
+    int degree = values.next_int();
     nhcoeff = degree+1;
+
+    if (values.count() != nhcoeff + 1 || nhcoeff < 1)
+      error->one(FLERR, "Failed to read h(x) function coefficients in EAM file.");
+
     hcoeff = new double[nhcoeff];
+
     int i = 0;
-    while((ptr = strtok(NULL," \t\n\r\f")) != NULL && i < nhcoeff) {
-      hcoeff[i++] = atof(ptr);
+    while(values.has_next()) {
+      hcoeff[i++] = values.next_double();
     }
-    if (i != nhcoeff || nhcoeff < 1)
-      error->one(FLERR,"Failed to read h(x) function coefficients from EAM file.");
 
     // Close the potential file.
 

src/MANYBODY/pair_eam_fs.cpp

@@ -24,11 +24,11 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 /* ---------------------------------------------------------------------- */
 
 PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp)
@@ -61,7 +61,7 @@ void PairEAMFS::coeff(int narg, char **arg)
   if (fs) {
     for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
     delete [] fs->elements;
-    delete [] fs->mass;
+    memory->destroy(fs->mass);
     memory->destroy(fs->frho);
     memory->destroy(fs->rhor);
     memory->destroy(fs->z2r);
@@ -117,103 +117,118 @@ void PairEAMFS::read_file(char *filename)
 {
   Fs *file = fs;
 
-  // open potential file
+  // read potential file
+  if(comm->me == 0) {
+    PotentialFileReader reader(lmp, filename, "EAM");
 
-  int me = comm->me;
-  FILE *fptr;
-  char line[MAXLINE];
+    try {
+      char * line = nullptr;
 
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
+      reader.skip_line();
+      reader.skip_line();
+      reader.skip_line();
 
-  // read and broadcast header
       // extract element names from nelements line
+      line = reader.next_line(1);
+      ValueTokenizer values(line);
+      file->nelements = values.next_int();
 
-  int n;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    n = strlen(line) + 1;
-  }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  sscanf(line,"%d",&file->nelements);
-  int nwords = atom->count_words(line);
-  if (nwords != file->nelements + 1)
-    error->all(FLERR,"Incorrect element names in EAM potential file");
-
-  char **words = new char*[file->nelements+1];
-  nwords = 0;
-  strtok(line," \t\n\r\f");
-  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+      if (values.count() != file->nelements + 1)
+        error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
       for (int i = 0; i < file->nelements; i++) {
-    n = strlen(words[i]) + 1;
+        const std::string word = values.next_string();
+        const int n = word.length() + 1;
         file->elements[i] = new char[n];
-    strcpy(file->elements[i],words[i]);
-  }
-  delete [] words;
-
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    nwords = sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+        strcpy(file->elements[i], word.c_str());
       }
 
-  MPI_Bcast(&nwords,1,MPI_INT,0,world);
+      //
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+
+      memory->create(file->mass, file->nelements, "pair:mass");
+      memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+      memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+      memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
+
+      for (int i = 0; i < file->nelements; i++) {
+        line = reader.next_line(2);
+        values = ValueTokenizer(line);
+        values.next_int(); // ignore
+        file->mass[i] = values.next_double();
+
+        reader.next_dvector(file->nrho, &file->frho[i][1]);
+
+        for (int j = 0; j < file->nelements; j++) {
+          reader.next_dvector(file->nr, &file->rhor[i][j][1]);
+        }
+      }
+
+      for (int i = 0; i < file->nelements; i++) {
+        for (int j = 0; j <= i; j++) {
+          reader.next_dvector(file->nr, &file->z2r[i][j][1]);
+        }
+      }
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
+    }
+  }
+
+  // broadcast potential information
+  MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world);
+
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
-    error->all(FLERR,"Invalid EAM potential file");
-
-  file->mass = new double[file->nelements];
-  memory->create(file->frho,file->nelements,file->nrho+1,
-                                              "pair:frho");
-  memory->create(file->rhor,file->nelements,file->nelements,
-                 file->nr+1,"pair:rhor");
-  memory->create(file->z2r,file->nelements,file->nelements,
-                 file->nr+1,"pair:z2r");
-
-  int i,j,tmp;
-  for (i = 0; i < file->nelements; i++) {
-    if (me == 0) {
-      utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+  // allocate memory on other procs
+  if (comm->me != 0) {
+    file->elements = new char*[file->nelements];
+    for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr;
+    memory->create(file->mass, file->nelements, "pair:mass");
+    memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho");
+    memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor");
+    memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
   }
-    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
 
-    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+  // broadcast file->elements string array
+  for (int i = 0; i < file->nelements; i++) {
+    int n;
+    if (comm->me == 0) n = strlen(file->elements[i]) + 1;
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (comm->me != 0) file->elements[i] = new char[n];
+    MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world);
+  }
+
+  // broadcast file->mass, frho, rhor
+  for (int i = 0; i < file->nelements; i++) {
+    MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world);
     MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world);
 
-    for (j = 0; j < file->nelements; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
+    for (int j = 0; j < file->nelements; j++) {
       MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
   }
 
-  for (i = 0; i < file->nelements; i++)
-    for (j = 0; j <= i; j++) {
-      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+  // broadcast file->z2r
+  for (int i = 0; i < file->nelements; i++) {
+    for (int j = 0; j <= i; j++) {
       MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
+  }
 }
 
 /* ----------------------------------------------------------------------

src/MANYBODY/pair_eim.cpp

@@ -27,11 +27,11 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
-#define MAXLINE 1024
-
 /* ---------------------------------------------------------------------- */
 
 PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp)
@@ -451,20 +451,6 @@ double PairEIM::init_one(int i, int j)
 
 void PairEIM::read_file(char *filename)
 {
-  // open potential file
-
-  int me = comm->me;
-  FILE *fptr;
-
-  if (me == 0) {
-    fptr = force->open_potential(filename);
-    if (fptr == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open EIM potential file %s",filename);
-      error->one(FLERR,str);
-    }
-  }
-
   int npair = nelements*(nelements+1)/2;
   setfl->ielement = new int[nelements];
   setfl->mass = new double[nelements];
@@ -488,24 +474,14 @@ void PairEIM::read_file(char *filename)
   setfl->rs = new double[npair];
   setfl->tp = new int[npair];
 
-  if (me == 0)
-    if (!grabglobal(fptr))
-      error->one(FLERR,"Could not grab global entry from EIM potential file");
-  MPI_Bcast(&setfl->division,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&setfl->rbig,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&setfl->rsmall,1,MPI_DOUBLE,0,world);
+  // read potential file
+  if( comm->me == 0) {
+    EIMPotentialFileReader reader(lmp, filename);
+
+    reader.get_global(setfl);
 
     for (int i = 0; i < nelements; i++) {
-    if (me == 0)
-      if (!grabsingle(fptr,i))
-        error->one(FLERR,"Could not grab element entry from EIM potential file");
-    MPI_Bcast(&setfl->ielement[i],1,MPI_INT,0,world);
-    MPI_Bcast(&setfl->mass[i],1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&setfl->negativity[i],1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&setfl->ra[i],1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&setfl->ri[i],1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&setfl->Ec[i],1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&setfl->q0[i],1,MPI_DOUBLE,0,world);
+      reader.get_element(setfl, i, elements[i]);
     }
 
     for (int i = 0; i < nelements; i++) {
@@ -514,25 +490,38 @@ void PairEIM::read_file(char *filename)
         if (i == j) ij = i;
         else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j;
         else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i;
-      if (me == 0)
-        if (grabpair(fptr,i,j) == 0)
-          error->one(FLERR,"Could not grab pair entry from EIM potential file");
-      MPI_Bcast(&setfl->rcutphiA[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->rcutphiR[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->Eb[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->r0[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->alpha[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->beta[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->rcutq[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->Asigma[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->rq[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->rcutsigma[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->Ac[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->zeta[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->rs[ij],1,MPI_DOUBLE,0,world);
-      MPI_Bcast(&setfl->tp[ij],1,MPI_INT,0,world);
+        reader.get_pair(setfl, ij, elements[i], elements[j]);
       }
     }
+  }
+
+  // broadcast potential information to other procs
+  MPI_Bcast(&setfl->division, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&setfl->rbig, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&setfl->rsmall, 1, MPI_DOUBLE, 0, world);
+
+  MPI_Bcast(setfl->ielement, nelements, MPI_INT, 0, world);
+  MPI_Bcast(setfl->mass, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->negativity, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->ra, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->ri, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->Ec, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->q0, nelements, MPI_DOUBLE, 0, world);
+
+  MPI_Bcast(setfl->rcutphiA, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->rcutphiR, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->Eb, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->r0, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->alpha, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->beta, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->rcutq, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->Asigma, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->rq, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->rcutsigma, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->Ac, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->zeta, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->rs, npair, MPI_DOUBLE, 0, world);
+  MPI_Bcast(setfl->tp, npair, MPI_INT, 0, world);
 
   setfl->nr = 5000;
   setfl->cut = 0.0;
@@ -602,10 +591,6 @@ void PairEIM::read_file(char *filename)
         }
       }
     }
-
-  // close the potential file
-
-  if (me == 0) fclose(fptr);
 }
 
 /* ----------------------------------------------------------------------
@@ -879,114 +864,6 @@ void PairEIM::interpolate(int n, double delta, double *f,
   }
 }
 
-/* ----------------------------------------------------------------------
-   grab global line from file and store info in setfl
-   return 0 if error
-------------------------------------------------------------------------- */
-
-int PairEIM::grabglobal(FILE *fptr)
-{
-  char line[MAXLINE];
-
-  char *pch = NULL, *data = NULL;
-  while (pch == NULL) {
-    if (fgets(line,MAXLINE,fptr) == NULL) break;
-    pch = strstr(line,"global");
-    if (pch != NULL) {
-      data = strtok (line," \t\n\r\f");
-      data = strtok (NULL,"?");
-      sscanf(data,"%lg %lg %lg",&setfl->division,&setfl->rbig,&setfl->rsmall);
-    }
-  }
-  if (pch == NULL) return 0;
-  return 1;
-}
-
-/* ----------------------------------------------------------------------
-   grab elemental line from file and store info in setfl
-   return 0 if error
-------------------------------------------------------------------------- */
-
-int PairEIM::grabsingle(FILE *fptr, int i)
-{
-  char line[MAXLINE];
-
-  rewind(fptr);
-
-  char *pch1 = NULL, *pch2 = NULL, *data = NULL;
-  while (pch1 == NULL || pch2 == NULL) {
-    if (fgets(line,MAXLINE,fptr) == NULL) break;
-    pch1 = strtok (line," \t\n\r\f");
-    pch1 = strstr(pch1,"element:");
-    if (pch1 != NULL) {
-      pch2 = strtok(NULL, " \t\n\r\f");
-      if (pch2 != NULL) {
-        data = strtok (NULL, "?");
-        if (strcmp(pch2,elements[i]) == 0) {
-          sscanf(data,"%d %lg %lg %lg %lg %lg %lg",&setfl->ielement[i],
-            &setfl->mass[i],&setfl->negativity[i],&setfl->ra[i],
-            &setfl->ri[i],&setfl->Ec[i],&setfl->q0[i]);
-        } else pch2 = NULL;
-      }
-    }
-  }
-  if (pch1 == NULL || pch2 == NULL) return 0;
-  return 1;
-}
-
-/* ----------------------------------------------------------------------
-   grab pair line from file and store info in setfl
-   return 0 if error
-------------------------------------------------------------------------- */
-
-int PairEIM::grabpair(FILE *fptr, int i, int j)
-{
-  char line[MAXLINE];
-
-  rewind(fptr);
-
-  int ij;
-  if (i == j) ij = i;
-  else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j;
-  else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i;
-
-  char *pch1 = NULL, *pch2 = NULL, *pch3 = NULL, *data = NULL;
-  while (pch1 == NULL || pch2 == NULL || pch3 == NULL) {
-    if (fgets(line,MAXLINE,fptr) == NULL) break;
-    pch1 = strtok (line," \t\n\r\f");
-    pch1 = strstr(pch1,"pair:");
-    if (pch1 != NULL) {
-      pch2 = strtok (NULL, " \t\n\r\f");
-      if (pch2 != NULL) pch3 = strtok (NULL, " \t\n\r\f");
-      if (pch3 != NULL) data = strtok (NULL, "?");
-      if ((pch2 != NULL) && (pch3 != NULL)) {
-        if ((strcmp(pch2,elements[i]) == 0 &&
-          strcmp(pch3,elements[j]) == 0) ||
-          (strcmp(pch2,elements[j]) == 0 &&
-          strcmp(pch3,elements[i]) == 0)) {
-          sscanf(data,"%lg %lg %lg %lg %lg",
-            &setfl->rcutphiA[ij],&setfl->rcutphiR[ij],
-            &setfl->Eb[ij],&setfl->r0[ij],&setfl->alpha[ij]);
-          utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error);
-          sscanf(line,"%lg %lg %lg %lg %lg",
-            &setfl->beta[ij],&setfl->rcutq[ij],&setfl->Asigma[ij],
-            &setfl->rq[ij],&setfl->rcutsigma[ij]);
-          utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error);
-          sscanf(line,"%lg %lg %lg %d",
-            &setfl->Ac[ij],&setfl->zeta[ij],&setfl->rs[ij],
-            &setfl->tp[ij]);
-        } else {
-          pch1 = NULL;
-          pch2 = NULL;
-          pch3 = NULL;
-        }
-      }
-    }
-  }
-  if (pch1 == NULL || pch2 == NULL || pch3 == NULL) return 0;
-  return 1;
-}
-
 /* ----------------------------------------------------------------------
    cutoff function
 ------------------------------------------------------------------------- */
@@ -1171,3 +1048,221 @@ double PairEIM::memory_usage()
   bytes += 2 * nmax * sizeof(double);
   return bytes;
 }
+
+EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS * lmp, const std::string & filename) :
+  Pointers(lmp), filename(filename)
+{
+  if (comm->me != 0) {
+    error->one(FLERR, "EIMPotentialFileReader should only be called by proc 0!");
+  }
+
+  FILE * fp = force->open_potential(filename.c_str());
+
+  if (fp == NULL) {
+    char str[128];
+    snprintf(str, 128, "cannot open EIM potential file %s", filename.c_str());
+    error->one(FLERR, str);
+  }
+
+  parse(fp);
+
+  fclose(fp);
+}
+
+std::pair<std::string, std::string> EIMPotentialFileReader::get_pair(const std::string & a, const std::string & b) {
+  if (a < b) {
+    return std::make_pair(a, b);
+  }
+  return std::make_pair(b, a);
+}
+
+char * EIMPotentialFileReader::next_line(FILE * fp) {
+  // concatenate lines if they end with '&'
+  // strip comments after '#'
+  int n = 0;
+  int nwords = 0;
+  bool concat = false;
+
+  char *ptr = fgets(line, MAXLINE, fp);
+
+  if (ptr == nullptr) {
+    // EOF
+    return nullptr;
+  }
+
+  // strip comment
+  if ((ptr = strchr(line, '#'))) *ptr = '\0';
+
+  // strip ampersand
+  if ((ptr = strrchr(line, '&'))) {
+    concat = true;
+    *ptr = '\0';
+  }
+
+  nwords = utils::count_words(line);
+
+  if (nwords > 0) {
+    n = strlen(line);
+  }
+
+  while(n == 0 || concat) {
+    char *ptr = fgets(&line[n], MAXLINE - n, fp);
+
+    if (ptr == nullptr) {
+      // EOF
+      return line;
+    }
+
+    // strip comment
+    if ((ptr = strchr(line, '#'))) *ptr = '\0';
+
+    // strip ampersand
+    if ((ptr = strrchr(line, '&'))) {
+      concat = true;
+      *ptr = '\0';
+    } else {
+      concat = false;
+    }
+
+    nwords = utils::count_words(line);
+
+    // skip line if blank
+    if (nwords > 0) {
+      n = strlen(line);
+    }
+  }
+
+  return line;
+}
+
+void EIMPotentialFileReader::parse(FILE * fp)
+{
+  char * line = nullptr;
+  bool found_global = false;
+
+  while((line = next_line(fp))) {
+    ValueTokenizer values(line, " \t\r\n\f");
+    std::string type = values.next_string();
+
+    if (type == "global:") {
+      if (values.count() != 4) {
+        error->one(FLERR, "Invalid global line in EIM potential file");
+      }
+
+      division = values.next_double();
+      rbig     = values.next_double();
+      rsmall   = values.next_double();
+
+      found_global = true;
+    } else if (type == "element:") {
+      if (values.count() != 9) {
+        error->one(FLERR, "Invalid element line in EIM potential file");
+      }
+
+      std::string name = values.next_string();
+
+      ElementData data;
+      data.ielement   = values.next_int();
+      data.mass       = values.next_double();
+      data.negativity = values.next_double();
+      data.ra         = values.next_double();
+      data.ri         = values.next_double();
+      data.Ec         = values.next_double();
+      data.q0         = values.next_double();
+
+      if (elements.find(name) == elements.end()) {
+        elements[name] = data;
+      } else {
+        error->one(FLERR, "Duplicate pair line in EIM potential file");
+      }
+
+    } else if (type == "pair:") {
+      if (values.count() != 17) {
+        error->one(FLERR, "Invalid element line in EIM potential file");
+      }
+
+      std::string elementA = values.next_string();
+      std::string elementB = values.next_string();
+
+      PairData data;
+      data.rcutphiA  = values.next_double();
+      data.rcutphiR  = values.next_double();
+      data.Eb        = values.next_double();
+      data.r0        = values.next_double();
+      data.alpha     = values.next_double();
+      data.beta      = values.next_double();
+      data.rcutq     = values.next_double();
+      data.Asigma    = values.next_double();
+      data.rq        = values.next_double();
+      data.rcutsigma = values.next_double();
+      data.Ac        = values.next_double();
+      data.zeta      = values.next_double();
+      data.rs        = values.next_double();
+
+      // should be next_int, but since existing potential files have 1.0000e+00 format
+      // we're doing this instead to keep compatibility
+      data.tp       = (int)values.next_double();
+
+      auto p = get_pair(elementA, elementB);
+
+      if (pairs.find(p) == pairs.end()) {
+        pairs[p] = data;
+      } else {
+        error->one(FLERR, "Duplicate pair line in EIM potential file");
+      }
+    }
+  }
+
+  if (!found_global) {
+    error->one(FLERR, "Missing global line in EIM potential file");
+  }
+}
+
+void EIMPotentialFileReader::get_global(PairEIM::Setfl * setfl) {
+  setfl->division  = division;
+  setfl->rbig      = rbig;
+  setfl->rsmall    = rsmall;
+}
+
+void EIMPotentialFileReader::get_element(PairEIM::Setfl * setfl, int i, const std::string & name) {
+  if (elements.find(name) == elements.end()) {
+    char str[128];
+    snprintf(str, 128, "Element %s not defined in EIM potential file", name.c_str());
+    error->one(FLERR, str);
+  }
+
+  ElementData & data = elements[name];
+  setfl->ielement[i] = data.ielement;
+  setfl->mass[i] = data.mass;
+  setfl->negativity[i] = data.negativity;
+  setfl->ra[i] = data.ra;
+  setfl->ri[i] = data.ri;
+  setfl->Ec[i] = data.Ec;
+  setfl->q0[i] = data.q0;
+}
+
+void EIMPotentialFileReader::get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB) {
+  auto p = get_pair(elemA, elemB);
+
+  if (pairs.find(p) == pairs.end()) {
+    char str[128];
+    snprintf(str, 128, "Pair (%s, %s) not defined in EIM potential file", elemA.c_str(), elemB.c_str());
+    error->one(FLERR, str);
+  }
+
+  PairData & data = pairs[p];
+  setfl->rcutphiA[ij] = data.rcutphiA;
+  setfl->rcutphiR[ij] = data.rcutphiR;
+  setfl->Eb[ij] = data.Eb;
+  setfl->r0[ij] = data.r0;
+  setfl->alpha[ij] = data.alpha;
+  setfl->beta[ij] = data.beta;
+  setfl->rcutq[ij] = data.rcutq;
+  setfl->Asigma[ij] = data.Asigma;
+  setfl->rq[ij] = data.rq;
+  setfl->rcutsigma[ij] = data.rcutsigma;
+  setfl->Ac[ij] = data.Ac;
+  setfl->zeta[ij] = data.zeta;
+  setfl->rs[ij] = data.rs;
+  setfl->tp[ij] = data.tp;
+}

src/MANYBODY/pair_eim.h

@@ -21,6 +21,8 @@ PairStyle(eim,PairEIM)
 #define LMP_PAIR_EIM_H
 
 #include "pair.h"
+#include <string>
+#include <map>
 
 namespace LAMMPS_NS {
 
@@ -40,16 +42,6 @@ class PairEIM : public Pair {
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
- protected:
-  double **cutforcesq,cutmax;
-  int nmax;
-  double *rho,*fp;
-  int rhofp;
-  int *map;                   // which element each atom type maps to
-
-  int nelements;              // # of elements to read from potential file
-  char **elements;            // element names
-
   struct Setfl {
     double division,rbig,rsmall;
     int nr;
@@ -62,6 +54,17 @@ class PairEIM : public Pair {
     double ***Fij,***Gij,***phiij;
     double **cuts;
   };
+
+ protected:
+  double **cutforcesq,cutmax;
+  int nmax;
+  double *rho,*fp;
+  int rhofp;
+  int *map;                   // which element each atom type maps to
+
+  int nelements;              // # of elements to read from potential file
+  char **elements;            // element names
+
   Setfl *setfl;
 
   // potentials as array data
@@ -80,9 +83,6 @@ class PairEIM : public Pair {
   void allocate();
   void array2spline();
   void interpolate(int, double, double *, double **, double);
-  int grabglobal(FILE *);
-  int grabsingle(FILE *, int);
-  int grabpair(FILE *, int, int);
 
   double funccutoff(double, double, double);
   double funcphi(int, int, double);
@@ -94,6 +94,59 @@ class PairEIM : public Pair {
   void file2array();
 };
 
+class EIMPotentialFileReader : protected Pointers {
+  std::string filename;
+  static const int MAXLINE = 1024;
+  char line[MAXLINE];
+
+  void parse(FILE * fp);
+  char * next_line(FILE * fp);
+  std::pair<std::string, std::string> get_pair(const std::string & a, const std::string & b);
+
+public:
+  EIMPotentialFileReader(class LAMMPS* lmp, const std::string & filename);
+
+  void get_global(PairEIM::Setfl * setfl);
+  void get_element(PairEIM::Setfl * setfl, int i, const std::string & name);
+  void get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB);
+
+private:
+  // potential parameters
+  double division;
+  double rbig;
+  double rsmall;
+
+  struct ElementData {
+    int ielement;
+    double mass;
+    double negativity;
+    double ra;
+    double ri;
+    double Ec;
+    double q0;
+  };
+
+  struct PairData {
+    double rcutphiA;
+    double rcutphiR;
+    double Eb;
+    double r0;
+    double alpha;
+    double beta;
+    double rcutq;
+    double Asigma;
+    double rq;
+    double rcutsigma;
+    double Ac;
+    double zeta;
+    double rs;
+    int tp;
+  };
+
+  std::map<std::string, ElementData> elements;
+  std::map<std::pair<std::string,std::string>, PairData> pairs;
+};
+
 }
 
 #endif

src/MANYBODY/pair_gw.cpp

@@ -29,13 +29,15 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define MAXLINE 1024
 #define DELTA 4
 
 /* ---------------------------------------------------------------------- */
@@ -366,91 +368,37 @@ double PairGW::init_one(int i, int j)
 
 void PairGW::read_file(char *file)
 {
-  int params_per_line = 17;
-  char **words = new char*[params_per_line+1];
-
   memory->sfree(params);
   params = NULL;
   nparams = maxparam = 0;
 
   // open file on proc 0
 
-  FILE *fp;
   if (comm->me == 0) {
-    fp = force->open_potential(file);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open GW potential file %s",file);
-      error->one(FLERR,str);
-    }
-  }
+    PotentialFileReader reader(lmp, file, "GW");
+    char * line;
 
-  // read each line out of file, skipping blank lines or leading '#'
-  // store line of params if all 3 element tags are in element list
+    while((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line, " \t\n\r\f");
 
-  int n,nwords,ielement,jelement,kelement;
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in GW potential file");
-
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
 
         // ielement,jelement,kelement = 1st args
         // if all 3 args are in element list, then parse this line
-    // else skip to next line
+        // else skip to next entry in file
+        int ielement, jelement, kelement;
 
         for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
+          if (iname == elements[ielement]) break;
         if (ielement == nelements) continue;
         for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
+          if (jname == elements[jelement]) break;
         if (jelement == nelements) continue;
         for (kelement = 0; kelement < nelements; kelement++)
-      if (strcmp(words[2],elements[kelement]) == 0) break;
+          if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
         // load up parameter settings and error check their values
@@ -464,25 +412,26 @@ void PairGW::read_file(char *file)
         params[nparams].ielement = ielement;
         params[nparams].jelement = jelement;
         params[nparams].kelement = kelement;
-    params[nparams].powerm = atof(words[3]);
-    params[nparams].gamma = atof(words[4]);
-    params[nparams].lam3 = atof(words[5]);
-    params[nparams].c = atof(words[6]);
-    params[nparams].d = atof(words[7]);
-    params[nparams].h = atof(words[8]);
-    params[nparams].powern = atof(words[9]);
-    params[nparams].beta = atof(words[10]);
-    params[nparams].lam2 = atof(words[11]);
-    params[nparams].bigb = atof(words[12]);
-    params[nparams].bigr = atof(words[13]);
-    params[nparams].bigd = atof(words[14]);
-    params[nparams].lam1 = atof(words[15]);
-    params[nparams].biga = atof(words[16]);
+        params[nparams].powerm = values.next_double();
+        params[nparams].gamma  = values.next_double();
+        params[nparams].lam3   = values.next_double();
+        params[nparams].c      = values.next_double();
+        params[nparams].d      = values.next_double();
+        params[nparams].h      = values.next_double();
+        params[nparams].powern = values.next_double();
+        params[nparams].beta   = values.next_double();
+        params[nparams].lam2   = values.next_double();
+        params[nparams].bigb   = values.next_double();
+        params[nparams].bigr   = values.next_double();
+        params[nparams].bigd   = values.next_double();
+        params[nparams].lam1   = values.next_double();
+        params[nparams].biga   = values.next_double();
+        params[nparams].powermint = int(params[nparams].powerm);
+      } catch (TokenizerException & e) {
+        error->one(FLERR, e.what());
+      }
 
       // currently only allow m exponent of 1 or 3
-
-    params[nparams].powermint = int(params[nparams].powerm);
-
       if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
           params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
           params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
@@ -492,12 +441,20 @@ void PairGW::read_file(char *file)
           params[nparams].powerm - params[nparams].powermint != 0.0 ||
           (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
           params[nparams].gamma < 0.0)
-      error->all(FLERR,"Illegal GW parameter");
+        error->one(FLERR,"Illegal GW parameter");
 
       nparams++;
     }
+  }
 
-  delete [] words;
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if(comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/pair_gw.h

@@ -34,6 +34,8 @@ class PairGW : public Pair {
   void init_style();
   double init_one(int, int);
 
+  static const int NPARAMS_PER_LINE = 17;
+
  protected:
   struct Param {
     double lam1,lam2,lam3;

src/MANYBODY/pair_gw_zbl.cpp

@@ -27,6 +27,9 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 #include "math_const.h"
 using namespace LAMMPS_NS;
@@ -60,91 +63,37 @@ PairGWZBL::PairGWZBL(LAMMPS *lmp) : PairGW(lmp)
 
 void PairGWZBL::read_file(char *file)
 {
-  int params_per_line = 21;
-  char **words = new char*[params_per_line+1];
-
   memory->sfree(params);
   params = NULL;
   nparams = maxparam = 0;
 
   // open file on proc 0
 
-  FILE *fp;
   if (comm->me == 0) {
-    fp = force->open_potential(file);
-    if (fp == NULL) {
-      char str[128];
-      snprintf(str,128,"Cannot open GW potential file %s",file);
-      error->one(FLERR,str);
-    }
-  }
+    PotentialFileReader reader(lmp, file, "GW/ZBL");
+    char * line;
 
-  // read each line out of file, skipping blank lines or leading '#'
-  // store line of params if all 3 element tags are in element list
+    while((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line, " \t\n\r\f");
 
-  int n,nwords,ielement,jelement,kelement;
-  char line[MAXLINE],*ptr;
-  int eof = 0;
-
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-        eof = 1;
-        fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = atom->count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-          eof = 1;
-          fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = atom->count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in GW potential file");
-
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+        std::string iname = values.next_string();
+        std::string jname = values.next_string();
+        std::string kname = values.next_string();
 
         // ielement,jelement,kelement = 1st args
         // if all 3 args are in element list, then parse this line
-    // else skip to next line
+        // else skip to next entry in file
+        int ielement, jelement, kelement;
 
         for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
+          if (iname == elements[ielement]) break;
         if (ielement == nelements) continue;
         for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
+          if (jname == elements[jelement]) break;
         if (jelement == nelements) continue;
         for (kelement = 0; kelement < nelements; kelement++)
-      if (strcmp(words[2],elements[kelement]) == 0) break;
+          if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
         // load up parameter settings and error check their values
@@ -158,29 +107,30 @@ void PairGWZBL::read_file(char *file)
         params[nparams].ielement = ielement;
         params[nparams].jelement = jelement;
         params[nparams].kelement = kelement;
-    params[nparams].powerm = atof(words[3]);
-    params[nparams].gamma = atof(words[4]);
-    params[nparams].lam3 = atof(words[5]);
-    params[nparams].c = atof(words[6]);
-    params[nparams].d = atof(words[7]);
-    params[nparams].h = atof(words[8]);
-    params[nparams].powern = atof(words[9]);
-    params[nparams].beta = atof(words[10]);
-    params[nparams].lam2 = atof(words[11]);
-    params[nparams].bigb = atof(words[12]);
-    params[nparams].bigr = atof(words[13]);
-    params[nparams].bigd = atof(words[14]);
-    params[nparams].lam1 = atof(words[15]);
-    params[nparams].biga = atof(words[16]);
-    params[nparams].Z_i = atof(words[17]);
-    params[nparams].Z_j = atof(words[18]);
-    params[nparams].ZBLcut = atof(words[19]);
-    params[nparams].ZBLexpscale = atof(words[20]);
+        params[nparams].powerm      = values.next_double();
+        params[nparams].gamma       = values.next_double();
+        params[nparams].lam3        = values.next_double();
+        params[nparams].c           = values.next_double();
+        params[nparams].d           = values.next_double();
+        params[nparams].h           = values.next_double();
+        params[nparams].powern      = values.next_double();
+        params[nparams].beta        = values.next_double();
+        params[nparams].lam2        = values.next_double();
+        params[nparams].bigb        = values.next_double();
+        params[nparams].bigr        = values.next_double();
+        params[nparams].bigd        = values.next_double();
+        params[nparams].lam1        = values.next_double();
+        params[nparams].biga        = values.next_double();
+        params[nparams].Z_i         = values.next_double();
+        params[nparams].Z_j         = values.next_double();
+        params[nparams].ZBLcut      = values.next_double();
+        params[nparams].ZBLexpscale = values.next_double();
+        params[nparams].powermint = int(params[nparams].powerm);
+      } catch (TokenizerException & e) {
+        error->one(FLERR, e.what());
+      }
 
       // currently only allow m exponent of 1 or 3
-
-    params[nparams].powermint = int(params[nparams].powerm);
-
       if (
           params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
           params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
@@ -194,12 +144,20 @@ void PairGWZBL::read_file(char *file)
           params[nparams].gamma < 0.0 ||
           params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
           params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
-      error->all(FLERR,"Illegal GW parameter");
+        error->one(FLERR,"Illegal GW parameter");
 
       nparams++;
     }
+  }
 
-  delete [] words;
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if(comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/pair_gw_zbl.h

@@ -29,6 +29,8 @@ class PairGWZBL : public PairGW {
   PairGWZBL(class LAMMPS *);
   ~PairGWZBL() {}
 
+  static const int NPARAMS_PER_LINE = 21;
+
  private:
   double global_a_0;                // Bohr radius for Coulomb repulsion
   double global_epsilon_0;        // permittivity of vacuum for Coulomb repulsion