diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 74d6c67355..d7311de47e 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -41,7 +41,7 @@ src/ML-PACE/* @yury-lysogorskiy src/USER-PLUMED/* @gtribello src/USER-PHONON/* @lingtikong src/USER-PTM/* @pmla -src/USER-OMP/* @akohlmey +src/OPENMP/* @akohlmey src/USER-QMMM/* @akohlmey src/USER-REAXC/* @hasanmetin src/USER-REACTION/* @jrgissing diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 656cc4d856..0e937544cf 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -148,7 +148,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK ML-QUIP USER-QMMM USER-YAFF ML-PACE USER-BROWNIAN) -set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT USER-INTEL USER-OMP) +set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT USER-INTEL OPENMP) foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) @@ -496,7 +496,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL QEQ USER-OMP USER-SDPD KOKKOS OPT USER-INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL QEQ OPENMP USER-SDPD KOKKOS OPT USER-INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/OPENMP.cmake b/cmake/Modules/Packages/OPENMP.cmake new file mode 100644 index 0000000000..4c165602d5 --- /dev/null +++ b/cmake/Modules/Packages/OPENMP.cmake @@ -0,0 +1,40 @@ + set(OPENMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPENMP) + set(OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/thr_data.cpp + ${OPENMP_SOURCES_DIR}/thr_omp.cpp + ${OPENMP_SOURCES_DIR}/fix_omp.cpp + ${OPENMP_SOURCES_DIR}/fix_nh_omp.cpp + ${OPENMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp + ${OPENMP_SOURCES_DIR}/domain_omp.cpp) + target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP) + set_property(GLOBAL PROPERTY "OMP_SOURCES" "${OPENMP_SOURCES}") + + # detects styles which have OPENMP version + RegisterStylesExt(${OPENMP_SOURCES_DIR} omp OMP_SOURCES) + RegisterFixStyle(${OPENMP_SOURCES_DIR}/fix_omp.h) + + get_property(OPENMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) + + # manually add package dependent source files from OPENMP that do not provide styles + + if(PKG_ASPHERE) + list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp) + endif() + + if(PKG_RIGID) + list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp) + endif() + + if(PKG_USER-REAXC) + list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_bonds_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_init_md_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_forces_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp) + endif() + + target_sources(lammps PRIVATE ${OPENMP_SOURCES}) + target_include_directories(lammps PRIVATE ${OPENMP_SOURCES_DIR}) diff --git a/cmake/Modules/Packages/USER-OMP.cmake b/cmake/Modules/Packages/USER-OMP.cmake deleted file mode 100644 index a1053ad355..0000000000 --- a/cmake/Modules/Packages/USER-OMP.cmake +++ /dev/null @@ -1,40 +0,0 @@ - set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) - set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp - ${USER-OMP_SOURCES_DIR}/thr_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp - ${USER-OMP_SOURCES_DIR}/domain_omp.cpp) - target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP) - set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") - - # detects styles which have USER-OMP version - RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) - RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h) - - get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) - - # manually add package dependent source files from USER-OMP that do not provide styles - - if(PKG_ASPHERE) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp) - endif() - - if(PKG_RIGID) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp) - endif() - - if(PKG_USER-REAXC) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp) - endif() - - target_sources(lammps PRIVATE ${USER-OMP_SOURCES}) - target_include_directories(lammps PRIVATE ${USER-OMP_SOURCES_DIR}) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 5ead2b9a23..f41898fbdc 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD - USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP + USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 9fd9aabb02..e60c95f8a0 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -10,7 +10,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD - USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP + USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 5da2f14ae1..eb81c401c1 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -4,7 +4,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-ATC USER-AWPMD USER-BOCS USER-BROWNIAN CG-DNA CG-SDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP ML-HDNNP USER-INTEL USER-MANIFOLD USER-MDI MEAM USER-MESODPD - USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP + USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE OPENMP USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF USER-DIELECTRIC) diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index abf0033400..35c37badd2 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -7,7 +7,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN SRD VORONOI USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP MEAM - USER-MESODPD USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REACTION + USER-MESODPD USER-MISC USER-MOFFF OPENMP USER-PHONON USER-REACTION USER-REAXC USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC) foreach(PKG ${ALL_PACKAGES}) diff --git a/doc/lammps.1 b/doc/lammps.1 index f18a9a118d..616f1dac8b 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -135,7 +135,7 @@ For example "-pk gpu 2" is the same as "package gpu 2" in the input script. The possible styles and options are discussed in the .B LAMMPS manual for the "package" command. This switch can be used multiple -times, e.g. to set options for the USER-INTEL and USER-OMP packages +times, e.g. to set options for the USER-INTEL and OPENMP packages when used together. Along with the "-sf" or "-suffix" switch, this is a convenient mechanism for invoking accelerator packages and their options without having to edit an input script. diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 79aaa48607..ba1839e2de 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -120,9 +120,9 @@ self-installed MPICH or OpenMPI, so you should study the provided documentation to find out how to build and link with it. The majority of OpenMP (threading) support in LAMMPS is provided by the -``USER-OMP`` package; see the :doc:`Speed_omp` +``OPENMP`` package; see the :doc:`Speed_omp` page for details. The ``USER-INTEL`` package also includes OpenMP -threading (it is compatible with ``USER-OMP`` and will usually fall +threading (it is compatible with ``OPENMP`` and will usually fall back on styles from that package, if a ``USER-INTEL`` does not exist) and adds vectorization support when compiled with compatible compilers, in particular the Intel compilers on top of OpenMP. Also, the ``KOKKOS`` @@ -325,7 +325,7 @@ LAMMPS. .. code-block:: bash Makefile.opt # OPT package - Makefile.omp # USER-OMP package + Makefile.omp # OPENMP package Makefile.intel_cpu # USER-INTEL package for CPUs Makefile.intel_coprocessor # USER-INTEL package for KNLs Makefile.gpu # GPU package diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index ea5c969056..a306984a3d 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -310,7 +310,7 @@ and working. 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 + - The tests for pair styles from OPT, OPENMP and USER-INTEL are performed with automatically rescaled epsilon to account for additional loss of precision from code optimizations and different summation orders. @@ -345,7 +345,7 @@ and compared. If the fix is a thermostat and thus the internal property ``t_target`` can be extracted, then this is compared to the reference data. The tests are repeated with the respa run style. -If the fix has a multi-threaded version in the USER-OMP package, then +If the fix has a multi-threaded version in the OPENMP package, then the entire set of tests is repeated for that version as well. For this to work, some additional conditions have to be met by the diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 0cd99e130e..bf624adcb3 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -56,7 +56,7 @@ This is the list of packages that may require additional steps. * :ref:`USER-NETCDF ` * :ref:`ML-PACE ` * :ref:`USER-PLUMED ` - * :ref:`USER-OMP ` + * :ref:`OPENMP ` * :ref:`USER-QMMM ` * :ref:`ML-QUIP ` * :ref:`USER-SCAFACOS ` @@ -1537,13 +1537,13 @@ USER-INTEL package To build with this package, you must choose which hardware you want to build for, either x86 CPUs or Intel KNLs in offload mode. You should -also typically :ref:`install the USER-OMP package `, as it can be +also typically :ref:`install the OPENMP package `, as it can be used in tandem with the USER-INTEL package to good effect, as explained on the :doc:`Speed_intel` page. When using Intel compilers version 16.0 or later is required. You can also use the GNU or Clang compilers and they will provide performance -improvements over regular styles and USER-OMP styles, but less so than +improvements over regular styles and OPENMP styles, but less so than with the Intel compilers. Please also note, that some compilers have been found to apply memory alignment constraints incompletely or incorrectly and thus can cause segmentation faults in otherwise correct @@ -1740,9 +1740,9 @@ on your system. ---------- -.. _user-omp: +.. _openmp: -USER-OMP package +OPENMP package ------------------------------- .. tabs:: @@ -1750,13 +1750,13 @@ USER-OMP package .. tab:: CMake build No additional settings are required besides ``-D - PKG_USER-OMP=yes``. If CMake detects OpenMP compiler support, the - USER-OMP code will be compiled with multi-threading support + PKG_OPENMP=yes``. If CMake detects OpenMP compiler support, the + OPENMP code will be compiled with multi-threading support enabled, otherwise as optimized serial code. .. tab:: Traditional make - To enable multi-threading support in the USER-OMP package (and + To enable multi-threading support in the OPENMP package (and other styles supporting OpenMP) the following compile and link flags must be added to your Makefile.machine file. See ``src/MAKE/OPTIONS/Makefile.omp`` for an example. diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index 06f87fe904..a28d074e0b 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -120,7 +120,7 @@ settings may become outdated: make intel_cpu # build with the USER-INTEL package optimized for CPUs make knl # build with the USER-INTEL package optimized for KNLs make opt # build with the OPT package optimized for CPUs - make omp # build with the USER-OMP package optimized for OpenMP + make omp # build with the OPENMP package optimized for OpenMP make kokkos_omp # build with the KOKKOS package for OpenMP make kokkos_cuda_mpi # build with the KOKKOS package for GPUs make kokkos_phi # build with the KOKKOS package for KNLs diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 880f7d028d..06f4cf0a42 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -37,7 +37,7 @@ packages: +--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+ | :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`ML-HDNNP ` | :ref:`USER-INTEL ` | +--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+ -| :ref:`USER-MOLFILE ` | :ref:`USER-NETCDF ` | :ref:`ML-PACE ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | +| :ref:`USER-MOLFILE ` | :ref:`USER-NETCDF ` | :ref:`ML-PACE ` | :ref:`USER-PLUMED ` | :ref:`OPENMP ` | :ref:`USER-QMMM ` | +--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+ | :ref:`ML-QUIP ` | :ref:`USER-SCAFACOS ` | :ref:`MACHDYN ` | :ref:`USER-VTK ` | | | +--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+ diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index caa6042a51..227291e9c7 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -64,7 +64,7 @@ LAMMPS can use them if they are available on your system. selected, then CMake will try to detect, if threaded FFTW libraries are available and enable them by default. This setting is independent of whether OpenMP threads are enabled and a - packages like KOKKOS or USER-OMP is used. If CMake cannot detect + packages like KOKKOS or OPENMP is used. If CMake cannot detect the FFT library, you can set these variables to assist: .. code-block:: bash diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 70a021849d..b6817f720e 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -18,7 +18,7 @@ Bond_style potentials All LAMMPS :doc:`bond_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: @@ -57,7 +57,7 @@ Angle_style potentials All LAMMPS :doc:`angle_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: @@ -99,7 +99,7 @@ Dihedral_style potentials All LAMMPS :doc:`dihedral_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: @@ -135,7 +135,7 @@ Improper_style potentials All LAMMPS :doc:`improper_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 72cc305bb3..eb34d71679 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -17,7 +17,7 @@ Compute commands An alphabetic list of all LAMMPS :doc:`compute ` commands. Some styles have accelerated versions. This is indicated by additional letters in parenthesis: g = GPU, i = USER-INTEL, k = -KOKKOS, o = USER-OMP, t = OPT. +KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: :columns: 5 diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index c9c55277b2..e3d79489e3 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -16,7 +16,7 @@ Fix commands An alphabetic list of all LAMMPS :doc:`fix ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 2f7cd35f15..0bb99cdf28 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -16,7 +16,7 @@ KSpace solvers All LAMMPS :doc:`kspace_style ` solvers. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 53233c7846..a621f1a903 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -16,7 +16,7 @@ Pair_style potentials All LAMMPS :doc:`pair_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = +parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 4be3fd89a6..0d2243be16 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -38,7 +38,7 @@ REAX package The REAX package has been removed since it was superseded by the :ref:`USER-REAXC package `. The USER-REAXC package has been tested to yield equivalent results to the REAX package, -offers better performance, supports OpenMP multi-threading via USER-OMP, +offers better performance, supports OpenMP multi-threading via OPENMP, and GPU and threading parallelization through KOKKOS. The new pair styles are not syntax compatible with the removed reax pair style, so input files will have to be adapted. diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 52753ee1b4..74940c0f9b 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -404,7 +404,7 @@ noise). Then it will restart from the previously generated restart and compare with the reference and also start from the data file. A final check will use multi-cutoff r-RESPA (if supported by the pair style) at a 1:1 split and compare to the Verlet results. These sets of tests are -run with multiple test fixtures for accelerated styles (OPT, USER-OMP, +run with multiple test fixtures for accelerated styles (OPT, OPENMP, USER-INTEL) and for the latter two with 4 OpenMP threads enabled. For these tests the relative error (epsilon) is lowered by a common factor due to the additional numerical noise, but the tests are still comparing diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index d532ce7a31..cb1386f2d8 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -5899,7 +5899,7 @@ Doc page with :doc:`WARNING messages ` other. *Must set number of threads via package omp command* - Because you are using the USER-OMP package, set the number of threads + Because you are using the OPENMP package, set the number of threads via its settings, not by the pair_style snap nthreads setting. *Must shrink-wrap piston boundary* @@ -6352,8 +6352,8 @@ keyword to allow for additional bonds to be formed The KOKKOS package must be installed via "make yes-kokkos" before LAMMPS is built, and the "-k on" must be used to enable the package. -*Package omp command without USER-OMP package installed* - The USER-OMP package must be installed via "make yes-user-omp" before +*Package omp command without OPENMP package installed* + The OPENMP package must be installed via "make yes-openmp" before LAMMPS is built. *Pair body requires atom style body* @@ -8070,7 +8070,7 @@ keyword to allow for additional bonds to be formed *Using suffix kk without KOKKOS package enabled* Self-explanatory. -*Using suffix omp without USER-OMP package installed* +*Using suffix omp without OPENMP package installed* Self-explanatory. *Using update dipole flag requires atom attribute mu* diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 4f29fad9dd..f9b10b4893 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -529,7 +529,7 @@ This will most likely cause errors in kinetic fluctuations. *OMP_NUM_THREADS environment is not set.* This environment variable must be set appropriately to use the - USER-OMP package. + OPENMP package. *One or more atoms are time integrated more than once* This is probably an error since you typically do not want to diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index d4a55ba8a3..5c1a82c196 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -93,7 +93,7 @@ page gives those details. * :ref:`USER-MOFFF ` * :ref:`USER-MOLFILE ` * :ref:`USER-NETCDF ` - * :ref:`USER-OMP ` + * :ref:`OPENMP ` * :ref:`ML-PACE ` * :ref:`USER-PHONON ` * :ref:`USER-PLUMED ` @@ -447,7 +447,7 @@ style name. The :doc:`KOKKOS package ` page gives details of what hardware and software is required on your system, and how to build and use this package. Its styles can be invoked at run time via the "-sf kk" or "-suffix kk" :doc:`command-line switches `. Also see the :ref:`GPU `, :ref:`OPT `, -:ref:`USER-INTEL `, and :ref:`USER-OMP ` packages, which +:ref:`USER-INTEL `, and :ref:`OPENMP ` packages, which have styles optimized for CPUs, KNLs, and GPUs. You must have a C++14 compatible compiler to use this package. @@ -802,7 +802,7 @@ CHARMM, and Morse potentials. The styles have an "opt" suffix in their style name. The :doc:`OPT package ` page gives details of how to build and use this package. Its styles can be invoked at run time via the "-sf opt" or "-suffix opt" :doc:`command-line switches `. See also the :ref:`KOKKOS `, -:ref:`USER-INTEL `, and :ref:`USER-OMP ` packages, which +:ref:`USER-INTEL `, and :ref:`OPENMP ` packages, which have styles optimized for CPU performance. **Authors:** James Fischer (High Performance Technologies), David Richie, @@ -1642,7 +1642,7 @@ All of them have an "intel" in their style name. The compilers are required on your system, and how to build and use this package. Its styles can be invoked at run time via the "-sf intel" or "-suffix intel" :doc:`command-line switches `. Also see -the :ref:`KOKKOS `, :ref:`OPT `, and :ref:`USER-OMP ` packages, +the :ref:`KOKKOS `, :ref:`OPT `, and :ref:`OPENMP ` packages, which have styles optimized for CPUs and KNLs. You need to have an Intel compiler, version 14 or higher to take full @@ -2021,9 +2021,9 @@ This package has :ref:`specific installation instructions ` on the ---------- -.. _PKG-USER-OMP: +.. _PKG-OPENMP: -USER-OMP package +OPENMP package ---------------- **Contents:** @@ -2031,7 +2031,7 @@ USER-OMP package Hundreds of pair, fix, compute, bond, angle, dihedral, improper, and kspace styles which are altered to enable threading on many-core CPUs via OpenMP directives. All of them have an "omp" in their style name. -The :doc:`USER-OMP package ` page gives details of what hardware +The :doc:`OPENMP package ` page gives details of what hardware and compilers are required on your system, and how to build and use this package. Its styles can be invoked at run time via the "-sf omp" or "-suffix omp" :doc:`command-line switches `. Also see @@ -2046,7 +2046,7 @@ packages, which have styles optimized for CPUs. and the link flag "-fopenmp" (for GNU compilers, you have to look up the equivalent flags for other compilers) must be used to build LAMMPS. When using Intel compilers, also the "-restrict" flag is required. - The USER-OMP package can be compiled without enabling OpenMP; then + The OPENMP package can be compiled without enabling OpenMP; then all code will be compiled as serial and the only improvement over the regular styles are some data access optimization. These flags should be added to the CCFLAGS and LINKFLAGS lines of your Makefile.machine. @@ -2057,16 +2057,17 @@ install/un-install the package and build LAMMPS in the usual manner: **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on +the :doc:`Build extras ` page. **Supporting info:** -* src/USER-OMP: filenames -> commands -* src/USER-OMP/README +* src/OPENMP: filenames -> commands +* src/OPENMP/README * :doc:`Accelerator packages ` -* :doc:`USER-OMP package ` -* :doc:`Section 2.6 -sf omp ` -* :doc:`Section 2.6 -pk omp ` +* :doc:`OPENMP package ` +* :doc:`Command line option -suffix/-sf omp ` +* :doc:`Command line option -package/-pk omp ` * :doc:`package omp ` * Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, :doc:`pair `, :doc:`bond, angle, dihedral, improper `, diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 264613902e..8bac568002 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -87,7 +87,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-NETCDF ` | dump output via NetCDF | :doc:`dump netcdf ` | n/a | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-OMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +| :ref:`OPENMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`ML-PACE ` | Fast implementation of Atomic Cluster Expansion (ACE) potential | :doc:`pair pace ` | USER/pace | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index d8adfcc5be..8e639a42ac 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -89,7 +89,7 @@ in the :doc:`the KOKKOS package page `, this switch must be set to running with KOKKOS-enabled styles the package provides. If the switch is not set (the default), LAMMPS will operate as if the KOKKOS package were not installed; i.e. you can run standard LAMMPS or with -the GPU or USER-OMP packages, for testing or benchmarking purposes. +the GPU or OPENMP packages, for testing or benchmarking purposes. Additional optional keyword/value pairs can be specified which determine how Kokkos will use the underlying hardware on your @@ -274,7 +274,7 @@ script. For example "-package gpu 2" or "-pk gpu 2" is the same as :doc:`package gpu 2 ` in the input script. The possible styles and args are documented on the :doc:`package ` doc page. This switch can be used multiple times, e.g. to set options for the -USER-INTEL and USER-OMP packages which can be used together. +USER-INTEL and OPENMP packages which can be used together. Along with the "-suffix" command-line switch, this is a convenient mechanism for invoking accelerator packages and their options without @@ -542,14 +542,14 @@ refer to optional packages that LAMMPS can be built with, as described in :doc:`Accelerate performance `. The "gpu" style corresponds to the GPU package, the "intel" style to the USER-INTEL package, the "kk" style to the KOKKOS package, the "opt" style to the OPT package, and -the "omp" style to the USER-OMP package. The hybrid style is the only +the "omp" style to the OPENMP package. The hybrid style is the only style that accepts arguments. It allows for two packages to be specified. The first package specified is the default and will be used if it is available. If no style is available for the first package, the style for the second package will be used if available. For example, "-suffix hybrid intel omp" will use styles from the USER-INTEL package if they are installed and available, but styles for -the USER-OMP package otherwise. +the OPENMP package otherwise. Along with the "-package" command-line switch, this is a convenient mechanism for invoking accelerator packages and their options without @@ -575,10 +575,10 @@ invokes the default USER-INTEL settings, as if the command "package intel 1" were used at the top of your input script. These settings can be changed by using the "-package intel" command-line switch or the :doc:`package intel ` command in your script. If the -USER-OMP package is also installed, the hybrid style with "intel omp" +OPENMP package is also installed, the hybrid style with "intel omp" arguments can be used to make the omp suffix a second choice, if a requested style is not available in the USER-INTEL package. It will -also invoke the default USER-OMP settings, as if the command "package +also invoke the default OPENMP settings, as if the command "package omp 0" were used at the top of your input script. These settings can be changed by using the "-package omp" command-line switch or the :doc:`package omp ` command in your script. diff --git a/doc/src/Run_windows.rst b/doc/src/Run_windows.rst index 8813d6d59e..f29155a839 100644 --- a/doc/src/Run_windows.rst +++ b/doc/src/Run_windows.rst @@ -11,7 +11,7 @@ To run a serial (non-MPI) executable, follow these steps: in.file is the name of your LAMMPS input script. Note that the serial executable includes support for multi-threading -parallelization from the styles in the USER-OMP packages. To run with +parallelization from the styles in the OPENMP packages. To run with 4 threads, you can type this: .. code-block:: bash diff --git a/doc/src/Speed_compare.rst b/doc/src/Speed_compare.rst index 4ab616a5da..3ae461a82c 100644 --- a/doc/src/Speed_compare.rst +++ b/doc/src/Speed_compare.rst @@ -67,8 +67,8 @@ section below for examples where this has been done. pair style - on the CPU. This can often be easily achieved with placing a *suffix off* command before and a *suffix on* command after the *kspace_style pppm* command. -* The KOKKOS/OpenMP and USER-OMP package have different thread management - strategies, which should result in USER-OMP being more efficient for a +* The KOKKOS/OpenMP and OPENMP package have different thread management + strategies, which should result in OPENMP being more efficient for a small number of threads with increasing overhead as the number of threads per MPI rank grows. The KOKKOS/OpenMP kernels have less overhead in that case, but have lower performance with few threads. diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 2cb8c08fd5..d480a6c766 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -150,7 +150,7 @@ hardware, which pair style is used, the number of atoms/GPU, and the precision used on the GPU (double, single, mixed). Using the GPU package in OpenCL mode on CPUs (which uses vectorization and multithreading) is usually resulting in inferior performance compared to using LAMMPS' native -threading and vectorization support in the USER-OMP and USER-INTEL packages. +threading and vectorization support in the OPENMP and USER-INTEL packages. See the `Benchmark page `_ of the LAMMPS web site for performance of the GPU package on various diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst index 0d0551c008..01a3537a0b 100644 --- a/doc/src/Speed_intel.rst +++ b/doc/src/Speed_intel.rst @@ -185,7 +185,7 @@ can start running so that the CPU pipeline is still being used efficiently. Although benefits can be seen by launching a MPI task for every hardware thread, for multinode simulations, we recommend that OpenMP threads are used for SMT instead, either with the -USER-INTEL package, :doc:`USER-OMP package `, or +USER-INTEL package, :doc:`OPENMP package `, or :doc:`KOKKOS package `. In the example above, up to 36X speedups can be observed by using all 36 physical cores with LAMMPS. By using all 72 hardware threads, an additional 10-30% @@ -409,7 +409,7 @@ when using offload. Not all styles are supported in the USER-INTEL package. You can mix the USER-INTEL package with styles from the :doc:`OPT ` -package or the :doc:`USER-OMP package `. Of course, this +package or the :doc:`OPENMP package `. Of course, this requires that these packages were installed at build time. This can performed automatically by using "-sf hybrid intel opt" or "-sf hybrid intel omp" command-line options. Alternatively, the "opt" and "omp" diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index c3f8945c62..aee5047ef4 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -390,10 +390,10 @@ Generally speaking, the following rules of thumb apply: * When running on CPUs only, with a single thread per MPI task, performance of a KOKKOS style is somewhere between the standard (un-accelerated) styles (MPI-only mode), and those provided by the - USER-OMP package. However the difference between all 3 is small (less + OPENMP package. However the difference between all 3 is small (less than 20%). * When running on CPUs only, with multiple threads per MPI task, - performance of a KOKKOS style is a bit slower than the USER-OMP + performance of a KOKKOS style is a bit slower than the OPENMP package. * When running large number of atoms per GPU, KOKKOS is typically faster than the GPU package when compiled for double precision. The benefit diff --git a/doc/src/Speed_omp.rst b/doc/src/Speed_omp.rst index f29e3743b4..060944e81b 100644 --- a/doc/src/Speed_omp.rst +++ b/doc/src/Speed_omp.rst @@ -1,7 +1,7 @@ -USER-OMP package +OPENMP package ================ -The USER-OMP package was developed by Axel Kohlmeyer at Temple +The OPENMP package was developed by Axel Kohlmeyer at Temple University. It provides optimized and multi-threaded versions of many pair styles, nearly all bonded styles (bond, angle, dihedral, improper), several Kspace styles, and a few fix styles. It uses @@ -15,13 +15,13 @@ To enable multi-threading, your compiler must support the OpenMP interface. You should have one or more multi-core CPUs, as multiple threads can only be launched by each MPI task on the local node (using shared memory). -Building LAMMPS with the USER-OMP package +Building LAMMPS with the OPENMP package """"""""""""""""""""""""""""""""""""""""" -See the :ref:`Build extras ` doc page for +See the :ref:`Build extras ` doc page for instructions. -Run with the USER-OMP package from the command line +Run with the OPENMP package from the command line """"""""""""""""""""""""""""""""""""""""""""""""""" These examples assume one or more 16-core nodes. @@ -39,7 +39,7 @@ tasks used per node. E.g. the mpirun command in MPICH does this via its -np and -ppn switches. Ditto for OpenMPI via -np and -npernode. You need to choose how many OpenMP threads per MPI task will be used -by the USER-OMP package. Note that the product of MPI tasks \* +by the OPENMP package. Note that the product of MPI tasks \* threads/task should not exceed the physical number of cores (on a node), otherwise performance will suffer. @@ -55,7 +55,7 @@ details, including the default values used if it is not specified. It also gives more details on how to set the number of threads via the OMP_NUM_THREADS environment variable. -Or run with the USER-OMP package by editing an input script +Or run with the OPENMP package by editing an input script """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" The discussion above for the mpirun/mpiexec command, MPI tasks/node, @@ -69,7 +69,7 @@ Use the :doc:`suffix omp ` command, or you can explicitly add an pair_style lj/cut/omp 2.5 You must also use the :doc:`package omp ` command to enable the -USER-OMP package. When you do this you also specify how many threads +OPENMP package. When you do this you also specify how many threads per MPI task to use. The command doc page explains other options and how to set the number of threads via the OMP_NUM_THREADS environment variable. @@ -82,10 +82,10 @@ reduction in the "Pair time", "Bond time", "KSpace time", and "Loop time" values printed at the end of a run. You may see a small performance advantage (5 to 20%) when running a -USER-OMP style (in serial or parallel) with a single thread per MPI +OPENMP style (in serial or parallel) with a single thread per MPI task, versus running standard LAMMPS with its standard un-accelerated styles (in serial or all-MPI parallelization with 1 task/core). This -is because many of the USER-OMP styles contain similar optimizations +is because many of the OPENMP styles contain similar optimizations to those used in the OPT package, described in :doc:`the OPT package ` doc page. @@ -95,19 +95,19 @@ tested via benchmark runs for a specific simulation running on a specific machine, paying attention to guidelines discussed in the next sub-section. -A description of the multi-threading strategy used in the USER-OMP +A description of the multi-threading strategy used in the OPENMP package and some performance examples are `presented here `_. Guidelines for best performance """"""""""""""""""""""""""""""" -For many problems on current generation CPUs, running the USER-OMP +For many problems on current generation CPUs, running the OPENMP package with a single thread/task is faster than running with multiple threads/task. This is because the MPI parallelization in LAMMPS is often more efficient than multi-threading as implemented in the -USER-OMP package. The parallel efficiency (in a threaded sense) also -varies for different USER-OMP styles. +OPENMP package. The parallel efficiency (in a threaded sense) also +varies for different OPENMP styles. Using multiple threads/task can be more effective under the following circumstances: @@ -143,7 +143,7 @@ circumstances: sometimes be achieved by increasing the length of the Coulombic cutoff and thus reducing the work done by the long-range solver. Using the :doc:`run_style verlet/split ` command, which is compatible - with the USER-OMP package, is an alternative way to reduce the number + with the OPENMP package, is an alternative way to reduce the number of MPI tasks assigned to the KSpace calculation. Additional performance tips are as follows: diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index f5da991f0b..01283ac6fe 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -22,7 +22,7 @@ standard or user packages: +-----------------------------------------+-------------------------------------------------------+ | :doc:`KOKKOS Package ` | for NVIDIA GPUs, Intel Xeon Phi, and OpenMP threading | +-----------------------------------------+-------------------------------------------------------+ -| :doc:`USER-OMP Package ` | for OpenMP threading and generic CPU optimizations | +| :doc:`OPENMP Package ` | for OpenMP threading and generic CPU optimizations | +-----------------------------------------+-------------------------------------------------------+ | :doc:`OPT Package ` | generic CPU optimizations | +-----------------------------------------+-------------------------------------------------------+ @@ -41,7 +41,7 @@ Inverting this list, LAMMPS currently has acceleration support for three kinds of hardware, via the listed packages: +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ -| Many-core CPUs | :doc:`USER-INTEL `, :doc:`KOKKOS `, :doc:`USER-OMP `, :doc:`OPT ` packages | +| Many-core CPUs | :doc:`USER-INTEL `, :doc:`KOKKOS `, :doc:`OPENMP `, :doc:`OPT ` packages | +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ | GPUs | :doc:`GPU `, :doc:`KOKKOS ` packages | +-----------------+-----------------------------------------------------------------------------------------------------------------------------+ @@ -86,7 +86,7 @@ listed above: +--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ | install the accelerator package | make yes-opt, make yes-user-intel, etc | +--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| add compile/link flags to Makefile.machine in src/MAKE | only for USER-INTEL, KOKKOS, USER-OMP, OPT packages | +| add compile/link flags to Makefile.machine in src/MAKE | only for USER-INTEL, KOKKOS, OPENMP, OPT packages | +--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ | re-build LAMMPS | make machine | +--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ @@ -167,7 +167,7 @@ are in the individual accelerator sections. run using OpenMP on multicore CPUs, on an NVIDIA or AMD GPU, or on an Intel Xeon Phi in "native" mode. The speed-up depends on a variety of factors, as discussed on the KOKKOS accelerator page. -* Styles with an "omp" suffix are part of the USER-OMP package and allow +* Styles with an "omp" suffix are part of the OPENMP package and allow a pair-style to be run in multi-threaded mode using OpenMP. This can be useful on nodes with high-core counts when using less MPI processes than cores is advantageous, e.g. when running with PPPM so that FFTs diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst index b5ef400f12..e50e77478c 100644 --- a/doc/src/accel_styles.rst +++ b/doc/src/accel_styles.rst @@ -6,7 +6,7 @@ page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if +OPENMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. You can specify the accelerated styles explicitly in your input script diff --git a/doc/src/angle_charmm.rst b/doc/src/angle_charmm.rst index e557648d9f..5b98d95b58 100644 --- a/doc/src/angle_charmm.rst +++ b/doc/src/angle_charmm.rst @@ -64,7 +64,7 @@ page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if +OPENMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. You can specify the accelerated styles explicitly in your input script diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 1b5aaccb9a..27312e4353 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -319,7 +319,7 @@ styles take the same arguments and should produce the same results, except for round-off and precision issues. Note that other acceleration packages in LAMMPS, specifically the GPU, -USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom +USER-INTEL, OPENMP, and OPT packages do not use accelerated atom styles. The accelerated styles are part of the KOKKOS package. They are only diff --git a/doc/src/improper_harmonic.rst b/doc/src/improper_harmonic.rst index 4f21e48fa9..618f93fff4 100644 --- a/doc/src/improper_harmonic.rst +++ b/doc/src/improper_harmonic.rst @@ -72,7 +72,7 @@ page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if +OPENMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. diff --git a/doc/src/info.rst b/doc/src/info.rst index 395bc2c1f4..886ea86c1d 100644 --- a/doc/src/info.rst +++ b/doc/src/info.rst @@ -90,7 +90,7 @@ to debug error messages like "All pair coeffs are not set". The *accelerator* category prints out information about compile time settings of included accelerator support for the GPU, KOKKOS, USER-INTEL, -and USER-OMP packages. +and OPENMP packages. The *styles* category prints the list of styles available in the current LAMMPS binary. It supports one of the following options diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index 01ad15a08e..b1eb46f5f0 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -421,7 +421,7 @@ calculations, along with the FFTs themselves, on the GPU or (optionally) threade on the CPU when using OpenMP and FFTW3. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP, and OPT packages respectively. They are only enabled if +OPENMP, and OPT packages respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. See the :doc:`Speed packages ` doc page for more diff --git a/doc/src/package.rst b/doc/src/package.rst index 1613ff2fae..5480d4810b 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -131,7 +131,7 @@ Description This command invokes package-specific settings for the various accelerator packages available in LAMMPS. Currently the following packages use settings from this command: GPU, USER-INTEL, KOKKOS, and -USER-OMP. +OPENMP. If this command is specified in an input script, it must be near the top of the script, before the simulation box has been defined. This @@ -152,7 +152,7 @@ accelerator settings. The KOKKOS package requires a "-k on" :doc:`command-line switch ` respectively, which invokes a "package kokkos" command with default settings. -For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf +For the GPU, USER-INTEL, and OPENMP packages, if a "-sf gpu" or "-sf intel" or "-sf omp" :doc:`command-line switch ` is used to auto-append accelerator suffixes to various styles in the input script, then those switches also invoke a "package gpu", "package @@ -556,7 +556,7 @@ result in better performance for certain configurations and system sizes. ---------- The *omp* style invokes settings associated with the use of the -USER-OMP package. +OPENMP package. The *Nthreads* argument sets the number of OpenMP threads allocated for each MPI task. For example, if your system has nodes with dual @@ -595,12 +595,12 @@ for OpenMPI. Check your MPI documentation for additional details. What combination of threads and MPI tasks gives the best performance is difficult to predict and can depend on many components of your input. Not all features of LAMMPS support OpenMP threading via the -USER-OMP package and the parallel efficiency can be very different, +OPENMP package and the parallel efficiency can be very different, too. .. note:: - If you build LAMMPS with the GPU, USER-INTEL, and / or USER-OMP + If you build LAMMPS with the GPU, USER-INTEL, and / or OPENMP packages, be aware these packages all allow setting of the *Nthreads* value via their package commands, but there is only a single global *Nthreads* value used by OpenMP. Thus if multiple package commands are @@ -649,7 +649,7 @@ with the KOKKOS package. See the :doc:`Build package ` doc page for more info. The omp style of this command can only be invoked if LAMMPS was built -with the USER-OMP package. See the :doc:`Build package ` +with the OPENMP package. See the :doc:`Build package ` doc page for more info. Related commands diff --git a/doc/src/pair_agni.rst b/doc/src/pair_agni.rst index 55787fbfb7..7de3c76383 100644 --- a/doc/src/pair_agni.rst +++ b/doc/src/pair_agni.rst @@ -73,7 +73,7 @@ depending on your available hardware, as discussed on the :doc:`Speed packages < the same arguments and should produce the same results, except for round-off and precision issues. -The accelerated style is part of the USER-OMP. They are only enabled +The accelerated style is part of the OPENMP. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. You can specify the accelerated style explicitly in your input script diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index f7de713c94..f57139e15c 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -389,7 +389,7 @@ corresponding suffix to all sub-styles, if those versions exist. Otherwise the non-accelerated version will be used. The individual accelerated sub-styles are part of the GPU, KOKKOS, -USER-INTEL, USER-OMP, and OPT packages, respectively. They are only +USER-INTEL, OPENMP, and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index bea417ed3d..5bc6649035 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -167,7 +167,7 @@ page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if +OPENMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. You can specify the accelerated styles explicitly in your input script diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index 713fedae70..3cb5e28597 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -308,7 +308,7 @@ Restrictions The *verlet/split* style can only be used if LAMMPS was built with the REPLICA package. Correspondingly the *respa/omp* style is available -only if the USER-OMP package was included. See the :doc:`Build package ` doc page for more info. +only if the OPENMP package was included. See the :doc:`Build package ` doc page for more info. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are diff --git a/doc/src/suffix.rst b/doc/src/suffix.rst index 9df3ce1658..7a046c7dfd 100644 --- a/doc/src/suffix.rst +++ b/doc/src/suffix.rst @@ -37,7 +37,7 @@ The specified style can be *gpu*\ , *intel*\ , *kk*\ , *omp*\ , *opt* or with, as described on the :doc:`Build package ` doc page. The "gpu" style corresponds to the GPU package, the "intel" style to the USER-INTEL package, the "kk" style to the KOKKOS package, the -"omp" style to the USER-OMP package, and the "opt" style to the OPT +"omp" style to the OPENMP package, and the "opt" style to the OPT package. These are the variants these packages provide: @@ -50,7 +50,7 @@ These are the variants these packages provide: * KOKKOS = a collection of atom, pair, and fix styles optimized to run using the Kokkos library on various kinds of hardware, including GPUs via CUDA and many-core chips via OpenMP or threading. -* USER-OMP = a collection of pair, bond, angle, dihedral, improper, +* OPENMP = a collection of pair, bond, angle, dihedral, improper, kspace, compute, and fix styles with support for OpenMP multi-threading * OPT = a handful of pair styles, cache-optimized for faster CPU @@ -75,7 +75,7 @@ For "hybrid", two packages are specified. The first is used whenever available. If a style with the first suffix is not available, the style with the suffix for the second package will be used if available. For example, "hybrid intel omp" will use styles from the USER-INTEL package -as a first choice and styles from the USER-OMP package as a second choice +as a first choice and styles from the OPENMP package as a second choice if no USER-INTEL variant is available. If the specified style is *off*\ , then any previously specified suffix diff --git a/doc/src/variable.rst b/doc/src/variable.rst index ef876847d6..f24c262e58 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -943,7 +943,7 @@ features or LAMMPS, *respa* allows to check whether the inner/middle/outer mode of r-RESPA is supported. In the various style categories, the checking is also done using suffix flags, if available and enabled. -Example 1: disable use of suffix for pppm when using GPU package (i.e. run it on the CPU concurrently to running the pair style on the GPU), but do use the suffix otherwise (e.g. with USER-OMP). +Example 1: disable use of suffix for pppm when using GPU package (i.e. run it on the CPU concurrently to running the pair style on the GPU), but do use the suffix otherwise (e.g. with OPENMP). .. code-block:: LAMMPS diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt index 6e29676530..1169ab490a 100644 --- a/examples/plugins/CMakeLists.txt +++ b/examples/plugins/CMakeLists.txt @@ -44,7 +44,7 @@ include(LAMMPSInterfaceCXX) # building the plugins add_library(morse2plugin MODULE morse2plugin.cpp pair_morse2.cpp pair_morse2_omp.cpp) -target_include_directories(morse2plugin PRIVATE "${LAMMPS_HEADER_DIR}/USER-OMP") +target_include_directories(morse2plugin PRIVATE "${LAMMPS_HEADER_DIR}/OPENMP") target_link_libraries(morse2plugin PRIVATE lammps) add_library(nve2plugin MODULE nve2plugin.cpp fix_nve2.cpp) diff --git a/examples/plugins/Makefile b/examples/plugins/Makefile index f4d8b41086..c342742740 100644 --- a/examples/plugins/Makefile +++ b/examples/plugins/Makefile @@ -1,5 +1,5 @@ CXX=mpicxx -CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP -fopenmp +CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/OPENMP -fopenmp LD=$(CXX) -shared -rdynamic -fopenmp DSOEXT=.so diff --git a/examples/plugins/Makefile.macos b/examples/plugins/Makefile.macos index a7c20ff90f..c890314cd4 100644 --- a/examples/plugins/Makefile.macos +++ b/examples/plugins/Makefile.macos @@ -1,5 +1,5 @@ CXX=mpicxx -CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP +CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/OPENMP LD=$(CXX) -bundle -rdynamic -Wl,-undefined,dynamic_lookup DSOEXT=.dylib diff --git a/examples/plugins/Makefile.serial b/examples/plugins/Makefile.serial index ecc7631a05..fff7d99a2e 100644 --- a/examples/plugins/Makefile.serial +++ b/examples/plugins/Makefile.serial @@ -1,5 +1,5 @@ CXX=g++ -CXXFLAGS=-I../../src -I../../src/STUBS -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP -fopenmp +CXXFLAGS=-I../../src -I../../src/STUBS -Wall -Wextra -O3 -fPIC -I../../src/OPENMP -fopenmp LD=$(CXX) -shared -rdynamic -fopenmp DSOEXT=.so diff --git a/python/lammps/core.py b/python/lammps/core.py index 88eba735b0..070c0a4ffd 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1536,7 +1536,7 @@ class lammps(object): """ result = {} - for p in ['GPU', 'KOKKOS', 'USER-INTEL', 'USER-OMP']: + for p in ['GPU', 'KOKKOS', 'USER-INTEL', 'OPENMP']: result[p] = {} c = 'api' result[p][c] = [] diff --git a/src/Depend.sh b/src/Depend.sh index 8598afc867..1d14137bdd 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -47,7 +47,7 @@ depend () { if (test $1 = "ASPHERE") then depend GPU - depend USER-OMP + depend OPENMP depend CG-DNA depend USER-INTEL fi @@ -55,22 +55,22 @@ fi if (test $1 = "CLASS2") then depend GPU depend KOKKOS - depend USER-OMP + depend OPENMP fi if (test $1 = "COLLOID") then depend GPU - depend USER-OMP + depend OPENMP fi if (test $1 = "DIPOLE") then depend USER-MISC - depend USER-OMP + depend OPENMP fi if (test $1 = "GRANULAR") then depend KOKKOS - depend USER-OMP + depend OPENMP fi if (test $1 = "KSPACE") then @@ -78,7 +78,7 @@ if (test $1 = "KSPACE") then depend GPU depend KOKKOS depend OPT - depend USER-OMP + depend OPENMP depend USER-INTEL depend USER-PHONON depend USER-FEP @@ -90,7 +90,7 @@ if (test $1 = "MANYBODY") then depend OPT depend QEQ depend USER-MISC - depend USER-OMP + depend OPENMP fi if (test $1 = "MOLECULE") then @@ -98,12 +98,12 @@ if (test $1 = "MOLECULE") then depend KOKKOS depend USER-MISC depend USER-FEP - depend USER-OMP + depend OPENMP depend USER-INTEL fi if (test $1 = "PERI") then - depend USER-OMP + depend OPENMP fi if (test $1 = "PYTHON") then @@ -112,7 +112,7 @@ fi if (test $1 = "RIGID") then depend KOKKOS - depend USER-OMP + depend OPENMP depend USER-SDPD fi @@ -124,7 +124,7 @@ fi if (test $1 = "CG-SDK") then depend GPU depend KOKKOS - depend USER-OMP + depend OPENMP fi if (test $1 = "USER-DPD") then @@ -132,20 +132,20 @@ if (test $1 = "USER-DPD") then fi if (test $1 = "USER-DRUDE") then - depend USER-OMP + depend OPENMP fi if (test $1 = "USER-FEP") then - depend USER-OMP + depend OPENMP fi if (test $1 = "USER-MISC") then depend GPU - depend USER-OMP + depend OPENMP depend USER-INTEL fi if (test $1 = "USER-REAXC") then depend KOKKOS - depend USER-OMP + depend OPENMP fi diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 2385d1977a..dbda29d807 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1532,7 +1532,7 @@ void PPPMKokkos::operator()(TagPPPM_make_rho_atomic, const int &i) c template KOKKOS_INLINE_FUNCTION void PPPMKokkos::operator() (TagPPPM_make_rho, typename Kokkos::TeamPolicy::member_type dev) const { - // adapted from USER-OMP/pppm.cpp: + // adapted from OPENMP/pppm.cpp: // determine range of grid points handled by this thread int tid = dev.league_rank(); diff --git a/src/MAKE/OPTIONS/Makefile.omp b/src/MAKE/OPTIONS/Makefile.omp index a6b45f7a31..0f49cdb15c 100644 --- a/src/MAKE/OPTIONS/Makefile.omp +++ b/src/MAKE/OPTIONS/Makefile.omp @@ -1,4 +1,4 @@ -# omp = USER-OMP package, MPI with its default compiler +# omp = OPENMP package, MPI with its default compiler SHELL = /bin/sh diff --git a/src/MAKE/README b/src/MAKE/README index 95f6c72a1a..d67f2b576a 100644 --- a/src/MAKE/README +++ b/src/MAKE/README @@ -63,7 +63,7 @@ the compiler wrapped by mpicxx. Setting this requires a different syntax for different MPIs. Makefile.opt OPT package, using default MPI -Makefile.omp USER-OMP package, using default MPI +Makefile.omp OPENMP package, using default MPI Makefile.gpu GPU package, using default MPI Makefile.intel_cpu_intelmpi USER-INTEL package for CPU with Intel MPI diff --git a/src/Makefile b/src/Makefile index 3fe144a985..94f94100b4 100644 --- a/src/Makefile +++ b/src/Makefile @@ -55,7 +55,7 @@ PACKUSER = user-adios user-atc user-awpmd user-brownian user-bocs cg-dna \ cg-sdk user-colvars user-dielectric user-diffraction user-dpd user-drude \ user-eff user-fep user-h5md ml-hdnnp user-intel latboltz user-manifold \ user-mdi meam user-mesodpd user-mesont user-mgpt user-misc \ - user-mofff user-molfile user-netcdf user-omp user-phonon \ + user-mofff user-molfile user-netcdf openmp user-phonon \ ml-pace user-plumed user-ptm user-qmmm user-qtb ml-quip \ ml-rann user-reaction user-reaxc user-scafacos machdyn user-smtbq \ user-sdpd user-sph user-tally user-uef user-vtk user-yaff diff --git a/src/USER-OMP/Install.sh b/src/OPENMP/Install.sh similarity index 100% rename from src/USER-OMP/Install.sh rename to src/OPENMP/Install.sh diff --git a/src/USER-OMP/README b/src/OPENMP/README similarity index 100% rename from src/USER-OMP/README rename to src/OPENMP/README diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/OPENMP/angle_charmm_omp.cpp similarity index 100% rename from src/USER-OMP/angle_charmm_omp.cpp rename to src/OPENMP/angle_charmm_omp.cpp diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/OPENMP/angle_charmm_omp.h similarity index 100% rename from src/USER-OMP/angle_charmm_omp.h rename to src/OPENMP/angle_charmm_omp.h diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/OPENMP/angle_class2_omp.cpp similarity index 100% rename from src/USER-OMP/angle_class2_omp.cpp rename to src/OPENMP/angle_class2_omp.cpp diff --git a/src/USER-OMP/angle_class2_omp.h b/src/OPENMP/angle_class2_omp.h similarity index 100% rename from src/USER-OMP/angle_class2_omp.h rename to src/OPENMP/angle_class2_omp.h diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/OPENMP/angle_cosine_delta_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_delta_omp.cpp rename to src/OPENMP/angle_cosine_delta_omp.cpp diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/OPENMP/angle_cosine_delta_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_delta_omp.h rename to src/OPENMP/angle_cosine_delta_omp.h diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/OPENMP/angle_cosine_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_omp.cpp rename to src/OPENMP/angle_cosine_omp.cpp diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/OPENMP/angle_cosine_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_omp.h rename to src/OPENMP/angle_cosine_omp.h diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/OPENMP/angle_cosine_periodic_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_periodic_omp.cpp rename to src/OPENMP/angle_cosine_periodic_omp.cpp diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/OPENMP/angle_cosine_periodic_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_periodic_omp.h rename to src/OPENMP/angle_cosine_periodic_omp.h diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/OPENMP/angle_cosine_shift_exp_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_shift_exp_omp.cpp rename to src/OPENMP/angle_cosine_shift_exp_omp.cpp diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/OPENMP/angle_cosine_shift_exp_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_shift_exp_omp.h rename to src/OPENMP/angle_cosine_shift_exp_omp.h diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/OPENMP/angle_cosine_shift_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_shift_omp.cpp rename to src/OPENMP/angle_cosine_shift_omp.cpp diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/OPENMP/angle_cosine_shift_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_shift_omp.h rename to src/OPENMP/angle_cosine_shift_omp.h diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/OPENMP/angle_cosine_squared_omp.cpp similarity index 100% rename from src/USER-OMP/angle_cosine_squared_omp.cpp rename to src/OPENMP/angle_cosine_squared_omp.cpp diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/OPENMP/angle_cosine_squared_omp.h similarity index 100% rename from src/USER-OMP/angle_cosine_squared_omp.h rename to src/OPENMP/angle_cosine_squared_omp.h diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/OPENMP/angle_dipole_omp.cpp similarity index 100% rename from src/USER-OMP/angle_dipole_omp.cpp rename to src/OPENMP/angle_dipole_omp.cpp diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/OPENMP/angle_dipole_omp.h similarity index 100% rename from src/USER-OMP/angle_dipole_omp.h rename to src/OPENMP/angle_dipole_omp.h diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/OPENMP/angle_fourier_omp.cpp similarity index 100% rename from src/USER-OMP/angle_fourier_omp.cpp rename to src/OPENMP/angle_fourier_omp.cpp diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/OPENMP/angle_fourier_omp.h similarity index 100% rename from src/USER-OMP/angle_fourier_omp.h rename to src/OPENMP/angle_fourier_omp.h diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/OPENMP/angle_fourier_simple_omp.cpp similarity index 100% rename from src/USER-OMP/angle_fourier_simple_omp.cpp rename to src/OPENMP/angle_fourier_simple_omp.cpp diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/OPENMP/angle_fourier_simple_omp.h similarity index 100% rename from src/USER-OMP/angle_fourier_simple_omp.h rename to src/OPENMP/angle_fourier_simple_omp.h diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/OPENMP/angle_harmonic_omp.cpp similarity index 100% rename from src/USER-OMP/angle_harmonic_omp.cpp rename to src/OPENMP/angle_harmonic_omp.cpp diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/OPENMP/angle_harmonic_omp.h similarity index 100% rename from src/USER-OMP/angle_harmonic_omp.h rename to src/OPENMP/angle_harmonic_omp.h diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/OPENMP/angle_quartic_omp.cpp similarity index 100% rename from src/USER-OMP/angle_quartic_omp.cpp rename to src/OPENMP/angle_quartic_omp.cpp diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/OPENMP/angle_quartic_omp.h similarity index 100% rename from src/USER-OMP/angle_quartic_omp.h rename to src/OPENMP/angle_quartic_omp.h diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/OPENMP/angle_sdk_omp.cpp similarity index 100% rename from src/USER-OMP/angle_sdk_omp.cpp rename to src/OPENMP/angle_sdk_omp.cpp diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/OPENMP/angle_sdk_omp.h similarity index 100% rename from src/USER-OMP/angle_sdk_omp.h rename to src/OPENMP/angle_sdk_omp.h diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/OPENMP/angle_table_omp.cpp similarity index 100% rename from src/USER-OMP/angle_table_omp.cpp rename to src/OPENMP/angle_table_omp.cpp diff --git a/src/USER-OMP/angle_table_omp.h b/src/OPENMP/angle_table_omp.h similarity index 100% rename from src/USER-OMP/angle_table_omp.h rename to src/OPENMP/angle_table_omp.h diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/OPENMP/bond_class2_omp.cpp similarity index 100% rename from src/USER-OMP/bond_class2_omp.cpp rename to src/OPENMP/bond_class2_omp.cpp diff --git a/src/USER-OMP/bond_class2_omp.h b/src/OPENMP/bond_class2_omp.h similarity index 100% rename from src/USER-OMP/bond_class2_omp.h rename to src/OPENMP/bond_class2_omp.h diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/OPENMP/bond_fene_expand_omp.cpp similarity index 100% rename from src/USER-OMP/bond_fene_expand_omp.cpp rename to src/OPENMP/bond_fene_expand_omp.cpp diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/OPENMP/bond_fene_expand_omp.h similarity index 100% rename from src/USER-OMP/bond_fene_expand_omp.h rename to src/OPENMP/bond_fene_expand_omp.h diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/OPENMP/bond_fene_omp.cpp similarity index 100% rename from src/USER-OMP/bond_fene_omp.cpp rename to src/OPENMP/bond_fene_omp.cpp diff --git a/src/USER-OMP/bond_fene_omp.h b/src/OPENMP/bond_fene_omp.h similarity index 100% rename from src/USER-OMP/bond_fene_omp.h rename to src/OPENMP/bond_fene_omp.h diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/OPENMP/bond_gromos_omp.cpp similarity index 100% rename from src/USER-OMP/bond_gromos_omp.cpp rename to src/OPENMP/bond_gromos_omp.cpp diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/OPENMP/bond_gromos_omp.h similarity index 100% rename from src/USER-OMP/bond_gromos_omp.h rename to src/OPENMP/bond_gromos_omp.h diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/OPENMP/bond_harmonic_omp.cpp similarity index 100% rename from src/USER-OMP/bond_harmonic_omp.cpp rename to src/OPENMP/bond_harmonic_omp.cpp diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/OPENMP/bond_harmonic_omp.h similarity index 100% rename from src/USER-OMP/bond_harmonic_omp.h rename to src/OPENMP/bond_harmonic_omp.h diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/OPENMP/bond_harmonic_shift_cut_omp.cpp similarity index 100% rename from src/USER-OMP/bond_harmonic_shift_cut_omp.cpp rename to src/OPENMP/bond_harmonic_shift_cut_omp.cpp diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/OPENMP/bond_harmonic_shift_cut_omp.h similarity index 100% rename from src/USER-OMP/bond_harmonic_shift_cut_omp.h rename to src/OPENMP/bond_harmonic_shift_cut_omp.h diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/OPENMP/bond_harmonic_shift_omp.cpp similarity index 100% rename from src/USER-OMP/bond_harmonic_shift_omp.cpp rename to src/OPENMP/bond_harmonic_shift_omp.cpp diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/OPENMP/bond_harmonic_shift_omp.h similarity index 100% rename from src/USER-OMP/bond_harmonic_shift_omp.h rename to src/OPENMP/bond_harmonic_shift_omp.h diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/OPENMP/bond_morse_omp.cpp similarity index 100% rename from src/USER-OMP/bond_morse_omp.cpp rename to src/OPENMP/bond_morse_omp.cpp diff --git a/src/USER-OMP/bond_morse_omp.h b/src/OPENMP/bond_morse_omp.h similarity index 100% rename from src/USER-OMP/bond_morse_omp.h rename to src/OPENMP/bond_morse_omp.h diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/OPENMP/bond_nonlinear_omp.cpp similarity index 100% rename from src/USER-OMP/bond_nonlinear_omp.cpp rename to src/OPENMP/bond_nonlinear_omp.cpp diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/OPENMP/bond_nonlinear_omp.h similarity index 100% rename from src/USER-OMP/bond_nonlinear_omp.h rename to src/OPENMP/bond_nonlinear_omp.h diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/OPENMP/bond_quartic_omp.cpp similarity index 100% rename from src/USER-OMP/bond_quartic_omp.cpp rename to src/OPENMP/bond_quartic_omp.cpp diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/OPENMP/bond_quartic_omp.h similarity index 100% rename from src/USER-OMP/bond_quartic_omp.h rename to src/OPENMP/bond_quartic_omp.h diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/OPENMP/bond_table_omp.cpp similarity index 100% rename from src/USER-OMP/bond_table_omp.cpp rename to src/OPENMP/bond_table_omp.cpp diff --git a/src/USER-OMP/bond_table_omp.h b/src/OPENMP/bond_table_omp.h similarity index 100% rename from src/USER-OMP/bond_table_omp.h rename to src/OPENMP/bond_table_omp.h diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/OPENMP/dihedral_charmm_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_charmm_omp.cpp rename to src/OPENMP/dihedral_charmm_omp.cpp diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/OPENMP/dihedral_charmm_omp.h similarity index 100% rename from src/USER-OMP/dihedral_charmm_omp.h rename to src/OPENMP/dihedral_charmm_omp.h diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/OPENMP/dihedral_class2_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_class2_omp.cpp rename to src/OPENMP/dihedral_class2_omp.cpp diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/OPENMP/dihedral_class2_omp.h similarity index 100% rename from src/USER-OMP/dihedral_class2_omp.h rename to src/OPENMP/dihedral_class2_omp.h diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp rename to src/OPENMP/dihedral_cosine_shift_exp_omp.cpp diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/OPENMP/dihedral_cosine_shift_exp_omp.h similarity index 100% rename from src/USER-OMP/dihedral_cosine_shift_exp_omp.h rename to src/OPENMP/dihedral_cosine_shift_exp_omp.h diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/OPENMP/dihedral_fourier_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_fourier_omp.cpp rename to src/OPENMP/dihedral_fourier_omp.cpp diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/OPENMP/dihedral_fourier_omp.h similarity index 100% rename from src/USER-OMP/dihedral_fourier_omp.h rename to src/OPENMP/dihedral_fourier_omp.h diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/OPENMP/dihedral_harmonic_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_harmonic_omp.cpp rename to src/OPENMP/dihedral_harmonic_omp.cpp diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/OPENMP/dihedral_harmonic_omp.h similarity index 100% rename from src/USER-OMP/dihedral_harmonic_omp.h rename to src/OPENMP/dihedral_harmonic_omp.h diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/OPENMP/dihedral_helix_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_helix_omp.cpp rename to src/OPENMP/dihedral_helix_omp.cpp diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/OPENMP/dihedral_helix_omp.h similarity index 100% rename from src/USER-OMP/dihedral_helix_omp.h rename to src/OPENMP/dihedral_helix_omp.h diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/OPENMP/dihedral_multi_harmonic_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_multi_harmonic_omp.cpp rename to src/OPENMP/dihedral_multi_harmonic_omp.cpp diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/OPENMP/dihedral_multi_harmonic_omp.h similarity index 100% rename from src/USER-OMP/dihedral_multi_harmonic_omp.h rename to src/OPENMP/dihedral_multi_harmonic_omp.h diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/OPENMP/dihedral_nharmonic_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_nharmonic_omp.cpp rename to src/OPENMP/dihedral_nharmonic_omp.cpp diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/OPENMP/dihedral_nharmonic_omp.h similarity index 100% rename from src/USER-OMP/dihedral_nharmonic_omp.h rename to src/OPENMP/dihedral_nharmonic_omp.h diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/OPENMP/dihedral_opls_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_opls_omp.cpp rename to src/OPENMP/dihedral_opls_omp.cpp diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/OPENMP/dihedral_opls_omp.h similarity index 100% rename from src/USER-OMP/dihedral_opls_omp.h rename to src/OPENMP/dihedral_opls_omp.h diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/OPENMP/dihedral_quadratic_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_quadratic_omp.cpp rename to src/OPENMP/dihedral_quadratic_omp.cpp diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/OPENMP/dihedral_quadratic_omp.h similarity index 100% rename from src/USER-OMP/dihedral_quadratic_omp.h rename to src/OPENMP/dihedral_quadratic_omp.h diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp similarity index 100% rename from src/USER-OMP/dihedral_table_omp.cpp rename to src/OPENMP/dihedral_table_omp.cpp diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/OPENMP/dihedral_table_omp.h similarity index 100% rename from src/USER-OMP/dihedral_table_omp.h rename to src/OPENMP/dihedral_table_omp.h diff --git a/src/USER-OMP/domain_omp.cpp b/src/OPENMP/domain_omp.cpp similarity index 100% rename from src/USER-OMP/domain_omp.cpp rename to src/OPENMP/domain_omp.cpp diff --git a/src/USER-OMP/ewald_omp.cpp b/src/OPENMP/ewald_omp.cpp similarity index 100% rename from src/USER-OMP/ewald_omp.cpp rename to src/OPENMP/ewald_omp.cpp diff --git a/src/USER-OMP/ewald_omp.h b/src/OPENMP/ewald_omp.h similarity index 100% rename from src/USER-OMP/ewald_omp.h rename to src/OPENMP/ewald_omp.h diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/OPENMP/fix_gravity_omp.cpp similarity index 100% rename from src/USER-OMP/fix_gravity_omp.cpp rename to src/OPENMP/fix_gravity_omp.cpp diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/OPENMP/fix_gravity_omp.h similarity index 100% rename from src/USER-OMP/fix_gravity_omp.h rename to src/OPENMP/fix_gravity_omp.h diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/OPENMP/fix_neigh_history_omp.cpp similarity index 100% rename from src/USER-OMP/fix_neigh_history_omp.cpp rename to src/OPENMP/fix_neigh_history_omp.cpp diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/OPENMP/fix_neigh_history_omp.h similarity index 100% rename from src/USER-OMP/fix_neigh_history_omp.h rename to src/OPENMP/fix_neigh_history_omp.h diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nh_asphere_omp.cpp rename to src/OPENMP/fix_nh_asphere_omp.cpp diff --git a/src/USER-OMP/fix_nh_asphere_omp.h b/src/OPENMP/fix_nh_asphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nh_asphere_omp.h rename to src/OPENMP/fix_nh_asphere_omp.h diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/OPENMP/fix_nh_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nh_omp.cpp rename to src/OPENMP/fix_nh_omp.cpp diff --git a/src/USER-OMP/fix_nh_omp.h b/src/OPENMP/fix_nh_omp.h similarity index 100% rename from src/USER-OMP/fix_nh_omp.h rename to src/OPENMP/fix_nh_omp.h diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/OPENMP/fix_nh_sphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nh_sphere_omp.cpp rename to src/OPENMP/fix_nh_sphere_omp.cpp diff --git a/src/USER-OMP/fix_nh_sphere_omp.h b/src/OPENMP/fix_nh_sphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nh_sphere_omp.h rename to src/OPENMP/fix_nh_sphere_omp.h diff --git a/src/USER-OMP/fix_nph_asphere_omp.cpp b/src/OPENMP/fix_nph_asphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nph_asphere_omp.cpp rename to src/OPENMP/fix_nph_asphere_omp.cpp diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/OPENMP/fix_nph_asphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nph_asphere_omp.h rename to src/OPENMP/fix_nph_asphere_omp.h diff --git a/src/USER-OMP/fix_nph_omp.cpp b/src/OPENMP/fix_nph_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nph_omp.cpp rename to src/OPENMP/fix_nph_omp.cpp diff --git a/src/USER-OMP/fix_nph_omp.h b/src/OPENMP/fix_nph_omp.h similarity index 100% rename from src/USER-OMP/fix_nph_omp.h rename to src/OPENMP/fix_nph_omp.h diff --git a/src/USER-OMP/fix_nph_sphere_omp.cpp b/src/OPENMP/fix_nph_sphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nph_sphere_omp.cpp rename to src/OPENMP/fix_nph_sphere_omp.cpp diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/OPENMP/fix_nph_sphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nph_sphere_omp.h rename to src/OPENMP/fix_nph_sphere_omp.h diff --git a/src/USER-OMP/fix_npt_asphere_omp.cpp b/src/OPENMP/fix_npt_asphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_npt_asphere_omp.cpp rename to src/OPENMP/fix_npt_asphere_omp.cpp diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/OPENMP/fix_npt_asphere_omp.h similarity index 100% rename from src/USER-OMP/fix_npt_asphere_omp.h rename to src/OPENMP/fix_npt_asphere_omp.h diff --git a/src/USER-OMP/fix_npt_omp.cpp b/src/OPENMP/fix_npt_omp.cpp similarity index 100% rename from src/USER-OMP/fix_npt_omp.cpp rename to src/OPENMP/fix_npt_omp.cpp diff --git a/src/USER-OMP/fix_npt_omp.h b/src/OPENMP/fix_npt_omp.h similarity index 100% rename from src/USER-OMP/fix_npt_omp.h rename to src/OPENMP/fix_npt_omp.h diff --git a/src/USER-OMP/fix_npt_sphere_omp.cpp b/src/OPENMP/fix_npt_sphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_npt_sphere_omp.cpp rename to src/OPENMP/fix_npt_sphere_omp.cpp diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/OPENMP/fix_npt_sphere_omp.h similarity index 100% rename from src/USER-OMP/fix_npt_sphere_omp.h rename to src/OPENMP/fix_npt_sphere_omp.h diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/OPENMP/fix_nve_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nve_omp.cpp rename to src/OPENMP/fix_nve_omp.cpp diff --git a/src/USER-OMP/fix_nve_omp.h b/src/OPENMP/fix_nve_omp.h similarity index 100% rename from src/USER-OMP/fix_nve_omp.h rename to src/OPENMP/fix_nve_omp.h diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/OPENMP/fix_nve_sphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nve_sphere_omp.cpp rename to src/OPENMP/fix_nve_sphere_omp.cpp diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/OPENMP/fix_nve_sphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nve_sphere_omp.h rename to src/OPENMP/fix_nve_sphere_omp.h diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/OPENMP/fix_nvt_asphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nvt_asphere_omp.cpp rename to src/OPENMP/fix_nvt_asphere_omp.cpp diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/OPENMP/fix_nvt_asphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nvt_asphere_omp.h rename to src/OPENMP/fix_nvt_asphere_omp.h diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/OPENMP/fix_nvt_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nvt_omp.cpp rename to src/OPENMP/fix_nvt_omp.cpp diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/OPENMP/fix_nvt_omp.h similarity index 100% rename from src/USER-OMP/fix_nvt_omp.h rename to src/OPENMP/fix_nvt_omp.h diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nvt_sllod_omp.cpp rename to src/OPENMP/fix_nvt_sllod_omp.cpp diff --git a/src/USER-OMP/fix_nvt_sllod_omp.h b/src/OPENMP/fix_nvt_sllod_omp.h similarity index 100% rename from src/USER-OMP/fix_nvt_sllod_omp.h rename to src/OPENMP/fix_nvt_sllod_omp.h diff --git a/src/USER-OMP/fix_nvt_sphere_omp.cpp b/src/OPENMP/fix_nvt_sphere_omp.cpp similarity index 100% rename from src/USER-OMP/fix_nvt_sphere_omp.cpp rename to src/OPENMP/fix_nvt_sphere_omp.cpp diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/OPENMP/fix_nvt_sphere_omp.h similarity index 100% rename from src/USER-OMP/fix_nvt_sphere_omp.h rename to src/OPENMP/fix_nvt_sphere_omp.h diff --git a/src/USER-OMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp similarity index 87% rename from src/USER-OMP/fix_omp.cpp rename to src/OPENMP/fix_omp.cpp index eb19c3a2d2..9f115a74c1 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -112,17 +112,9 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) #if defined(_OPENMP) const char * const nmode = _neighbor ? "multi-threaded" : "serial"; - if (screen) { - if (reset_thr) - fprintf(screen,"set %d OpenMP thread(s) per MPI task\n", nthreads); - fprintf(screen,"using %s neighbor list subroutines\n", nmode); - } - - if (logfile) { - if (reset_thr) - fprintf(logfile,"set %d OpenMP thread(s) per MPI task\n", nthreads); - fprintf(logfile,"using %s neighbor list subroutines\n", nmode); - } + if (reset_thr) + utils::logmesg(lmp, "set {} OpenMP thread(s) per MPI task\n", nthreads); + utils::logmesg(lmp, "using {} neighbor list subroutines\n", nmode); #else error->warning(FLERR,"OpenMP support not enabled during compilation; " "using 1 thread only."); @@ -170,17 +162,17 @@ int FixOMP::setmask() void FixOMP::init() { - // USER-OMP package cannot be used with atom_style template + // OPENMP package cannot be used with atom_style template if (atom->molecular == Atom::TEMPLATE) - error->all(FLERR,"USER-OMP package does not (yet) work with " + error->all(FLERR,"OPENMP package does not (yet) work with " "atom_style template"); // adjust number of data objects when the number of OpenMP // threads has been changed somehow const int nthreads = comm->nthreads; if (_nthr != nthreads) { - if (screen) fprintf(screen,"Re-init USER-OMP for %d OpenMP thread(s)\n", nthreads); - if (logfile) fprintf(logfile,"Re-init USER-OMP for %d OpenMP thread(s)\n", nthreads); + if (comm->me == 0) + utils::logmesg(lmp,"Re-init OPENMP for {} OpenMP thread(s)\n", nthreads); for (int i=0; i < _nthr; ++i) delete thr[i]; @@ -292,23 +284,11 @@ void FixOMP::init() // diagnostic output if (comm->me == 0) { if (last_omp_style) { - if (last_pair_hybrid) { - if (screen) - fprintf(screen,"Hybrid pair style last /omp style %s\n", last_hybrid_name); - if (logfile) - fprintf(logfile,"Hybrid pair style last /omp style %s\n", last_hybrid_name); - } - if (screen) - fprintf(screen,"Last active /omp style is %s_style %s\n", - last_force_name, last_omp_name); - if (logfile) - fprintf(logfile,"Last active /omp style is %s_style %s\n", - last_force_name, last_omp_name); + if (last_pair_hybrid) + utils::logmesg(lmp,"Hybrid pair style last /omp style {}\n",last_hybrid_name); + utils::logmesg(lmp,"Last active /omp style is {}_style {}\n",last_force_name,last_omp_name); } else { - if (screen) - fprintf(screen,"No /omp style for force computation currently active\n"); - if (logfile) - fprintf(logfile,"No /omp style for force computation currently active\n"); + utils::logmesg(lmp,"No /omp style for force computation currently active\n"); } } } @@ -327,7 +307,7 @@ void FixOMP::set_neighbor_omp() const int neigh_omp = _neighbor ? 1 : 0; const int nrequest = neighbor->nrequest; - // flag *all* neighbor list requests as USER-OMP threaded, + // flag *all* neighbor list requests as OPENMP threaded, // but skip lists already flagged as USER-INTEL threaded for (int i = 0; i < nrequest; ++i) if (! neighbor->requests[i]->intel) diff --git a/src/USER-OMP/fix_omp.h b/src/OPENMP/fix_omp.h similarity index 100% rename from src/USER-OMP/fix_omp.h rename to src/OPENMP/fix_omp.h diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/OPENMP/fix_peri_neigh_omp.cpp similarity index 100% rename from src/USER-OMP/fix_peri_neigh_omp.cpp rename to src/OPENMP/fix_peri_neigh_omp.cpp diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/OPENMP/fix_peri_neigh_omp.h similarity index 100% rename from src/USER-OMP/fix_peri_neigh_omp.h rename to src/OPENMP/fix_peri_neigh_omp.h diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/OPENMP/fix_qeq_comb_omp.cpp similarity index 99% rename from src/USER-OMP/fix_qeq_comb_omp.cpp rename to src/OPENMP/fix_qeq_comb_omp.cpp index 7dd1bfbb69..900a47bd02 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/OPENMP/fix_qeq_comb_omp.cpp @@ -50,7 +50,7 @@ void FixQEQCombOMP::init() error->all(FLERR,"Fix qeq/comb/omp requires atom attribute q"); if (nullptr != force->pair_match("comb3",0)) - error->all(FLERR,"No support for comb3 currently available in USER-OMP"); + error->all(FLERR,"No support for comb3 currently available in OPENMP"); comb = (PairComb *) force->pair_match("comb/omp",1); if (comb == nullptr) diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/OPENMP/fix_qeq_comb_omp.h similarity index 100% rename from src/USER-OMP/fix_qeq_comb_omp.h rename to src/OPENMP/fix_qeq_comb_omp.h diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/OPENMP/fix_qeq_reax_omp.cpp similarity index 99% rename from src/USER-OMP/fix_qeq_reax_omp.cpp rename to src/OPENMP/fix_qeq_reax_omp.cpp index 91c61cc946..7fe9994fc6 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/OPENMP/fix_qeq_reax_omp.cpp @@ -22,7 +22,7 @@ by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF) - Integration of the pair_style reax/c/omp into the User-OMP package + Integration of the pair_style reax/c/omp into the OPENMP package by Axel Kohlmeyer (Temple U.) Please cite the related publication: diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/OPENMP/fix_qeq_reax_omp.h similarity index 100% rename from src/USER-OMP/fix_qeq_reax_omp.h rename to src/OPENMP/fix_qeq_reax_omp.h diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/OPENMP/fix_rigid_nh_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_nh_omp.cpp rename to src/OPENMP/fix_rigid_nh_omp.cpp diff --git a/src/USER-OMP/fix_rigid_nh_omp.h b/src/OPENMP/fix_rigid_nh_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_nh_omp.h rename to src/OPENMP/fix_rigid_nh_omp.h diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/OPENMP/fix_rigid_nph_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_nph_omp.cpp rename to src/OPENMP/fix_rigid_nph_omp.cpp diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/OPENMP/fix_rigid_nph_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_nph_omp.h rename to src/OPENMP/fix_rigid_nph_omp.h diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/OPENMP/fix_rigid_npt_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_npt_omp.cpp rename to src/OPENMP/fix_rigid_npt_omp.cpp diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/OPENMP/fix_rigid_npt_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_npt_omp.h rename to src/OPENMP/fix_rigid_npt_omp.h diff --git a/src/USER-OMP/fix_rigid_nve_omp.cpp b/src/OPENMP/fix_rigid_nve_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_nve_omp.cpp rename to src/OPENMP/fix_rigid_nve_omp.cpp diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/OPENMP/fix_rigid_nve_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_nve_omp.h rename to src/OPENMP/fix_rigid_nve_omp.h diff --git a/src/USER-OMP/fix_rigid_nvt_omp.cpp b/src/OPENMP/fix_rigid_nvt_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_nvt_omp.cpp rename to src/OPENMP/fix_rigid_nvt_omp.cpp diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/OPENMP/fix_rigid_nvt_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_nvt_omp.h rename to src/OPENMP/fix_rigid_nvt_omp.h diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/OPENMP/fix_rigid_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_omp.cpp rename to src/OPENMP/fix_rigid_omp.cpp diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/OPENMP/fix_rigid_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_omp.h rename to src/OPENMP/fix_rigid_omp.h diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/OPENMP/fix_rigid_small_omp.cpp similarity index 100% rename from src/USER-OMP/fix_rigid_small_omp.cpp rename to src/OPENMP/fix_rigid_small_omp.cpp diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/OPENMP/fix_rigid_small_omp.h similarity index 100% rename from src/USER-OMP/fix_rigid_small_omp.h rename to src/OPENMP/fix_rigid_small_omp.h diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/OPENMP/improper_class2_omp.cpp similarity index 100% rename from src/USER-OMP/improper_class2_omp.cpp rename to src/OPENMP/improper_class2_omp.cpp diff --git a/src/USER-OMP/improper_class2_omp.h b/src/OPENMP/improper_class2_omp.h similarity index 100% rename from src/USER-OMP/improper_class2_omp.h rename to src/OPENMP/improper_class2_omp.h diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/OPENMP/improper_cossq_omp.cpp similarity index 100% rename from src/USER-OMP/improper_cossq_omp.cpp rename to src/OPENMP/improper_cossq_omp.cpp diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/OPENMP/improper_cossq_omp.h similarity index 100% rename from src/USER-OMP/improper_cossq_omp.h rename to src/OPENMP/improper_cossq_omp.h diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/OPENMP/improper_cvff_omp.cpp similarity index 100% rename from src/USER-OMP/improper_cvff_omp.cpp rename to src/OPENMP/improper_cvff_omp.cpp diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/OPENMP/improper_cvff_omp.h similarity index 100% rename from src/USER-OMP/improper_cvff_omp.h rename to src/OPENMP/improper_cvff_omp.h diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/OPENMP/improper_fourier_omp.cpp similarity index 100% rename from src/USER-OMP/improper_fourier_omp.cpp rename to src/OPENMP/improper_fourier_omp.cpp diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/OPENMP/improper_fourier_omp.h similarity index 100% rename from src/USER-OMP/improper_fourier_omp.h rename to src/OPENMP/improper_fourier_omp.h diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/OPENMP/improper_harmonic_omp.cpp similarity index 100% rename from src/USER-OMP/improper_harmonic_omp.cpp rename to src/OPENMP/improper_harmonic_omp.cpp diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/OPENMP/improper_harmonic_omp.h similarity index 100% rename from src/USER-OMP/improper_harmonic_omp.h rename to src/OPENMP/improper_harmonic_omp.h diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/OPENMP/improper_ring_omp.cpp similarity index 100% rename from src/USER-OMP/improper_ring_omp.cpp rename to src/OPENMP/improper_ring_omp.cpp diff --git a/src/USER-OMP/improper_ring_omp.h b/src/OPENMP/improper_ring_omp.h similarity index 100% rename from src/USER-OMP/improper_ring_omp.h rename to src/OPENMP/improper_ring_omp.h diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/OPENMP/improper_umbrella_omp.cpp similarity index 100% rename from src/USER-OMP/improper_umbrella_omp.cpp rename to src/OPENMP/improper_umbrella_omp.cpp diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/OPENMP/improper_umbrella_omp.h similarity index 100% rename from src/USER-OMP/improper_umbrella_omp.h rename to src/OPENMP/improper_umbrella_omp.h diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp similarity index 100% rename from src/USER-OMP/msm_cg_omp.cpp rename to src/OPENMP/msm_cg_omp.cpp diff --git a/src/USER-OMP/msm_cg_omp.h b/src/OPENMP/msm_cg_omp.h similarity index 100% rename from src/USER-OMP/msm_cg_omp.h rename to src/OPENMP/msm_cg_omp.h diff --git a/src/USER-OMP/msm_omp.cpp b/src/OPENMP/msm_omp.cpp similarity index 100% rename from src/USER-OMP/msm_omp.cpp rename to src/OPENMP/msm_omp.cpp diff --git a/src/USER-OMP/msm_omp.h b/src/OPENMP/msm_omp.h similarity index 100% rename from src/USER-OMP/msm_omp.h rename to src/OPENMP/msm_omp.h diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/OPENMP/npair_full_bin_atomonly_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_bin_atomonly_omp.cpp rename to src/OPENMP/npair_full_bin_atomonly_omp.cpp diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.h b/src/OPENMP/npair_full_bin_atomonly_omp.h similarity index 100% rename from src/USER-OMP/npair_full_bin_atomonly_omp.h rename to src/OPENMP/npair_full_bin_atomonly_omp.h diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/OPENMP/npair_full_bin_ghost_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_bin_ghost_omp.cpp rename to src/OPENMP/npair_full_bin_ghost_omp.cpp diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.h b/src/OPENMP/npair_full_bin_ghost_omp.h similarity index 100% rename from src/USER-OMP/npair_full_bin_ghost_omp.h rename to src/OPENMP/npair_full_bin_ghost_omp.h diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/OPENMP/npair_full_bin_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_bin_omp.cpp rename to src/OPENMP/npair_full_bin_omp.cpp diff --git a/src/USER-OMP/npair_full_bin_omp.h b/src/OPENMP/npair_full_bin_omp.h similarity index 100% rename from src/USER-OMP/npair_full_bin_omp.h rename to src/OPENMP/npair_full_bin_omp.h diff --git a/src/USER-OMP/npair_full_multi_old_omp.cpp b/src/OPENMP/npair_full_multi_old_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_multi_old_omp.cpp rename to src/OPENMP/npair_full_multi_old_omp.cpp diff --git a/src/USER-OMP/npair_full_multi_old_omp.h b/src/OPENMP/npair_full_multi_old_omp.h similarity index 100% rename from src/USER-OMP/npair_full_multi_old_omp.h rename to src/OPENMP/npair_full_multi_old_omp.h diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/OPENMP/npair_full_multi_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_multi_omp.cpp rename to src/OPENMP/npair_full_multi_omp.cpp diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/OPENMP/npair_full_multi_omp.h similarity index 100% rename from src/USER-OMP/npair_full_multi_omp.h rename to src/OPENMP/npair_full_multi_omp.h diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/OPENMP/npair_full_nsq_ghost_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_nsq_ghost_omp.cpp rename to src/OPENMP/npair_full_nsq_ghost_omp.cpp diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.h b/src/OPENMP/npair_full_nsq_ghost_omp.h similarity index 100% rename from src/USER-OMP/npair_full_nsq_ghost_omp.h rename to src/OPENMP/npair_full_nsq_ghost_omp.h diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/OPENMP/npair_full_nsq_omp.cpp similarity index 100% rename from src/USER-OMP/npair_full_nsq_omp.cpp rename to src/OPENMP/npair_full_nsq_omp.cpp diff --git a/src/USER-OMP/npair_full_nsq_omp.h b/src/OPENMP/npair_full_nsq_omp.h similarity index 100% rename from src/USER-OMP/npair_full_nsq_omp.h rename to src/OPENMP/npair_full_nsq_omp.h diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp rename to src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/OPENMP/npair_half_bin_atomonly_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_bin_atomonly_newton_omp.h rename to src/OPENMP/npair_half_bin_atomonly_newton_omp.h diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp rename to src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h similarity index 100% rename from src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h rename to src/OPENMP/npair_half_bin_newtoff_ghost_omp.h diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_bin_newtoff_omp.cpp rename to src/OPENMP/npair_half_bin_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.h b/src/OPENMP/npair_half_bin_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_bin_newtoff_omp.h rename to src/OPENMP/npair_half_bin_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/OPENMP/npair_half_bin_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_bin_newton_omp.cpp rename to src/OPENMP/npair_half_bin_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_bin_newton_omp.h b/src/OPENMP/npair_half_bin_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_bin_newton_omp.h rename to src/OPENMP/npair_half_bin_newton_omp.h diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_bin_newton_tri_omp.cpp rename to src/OPENMP/npair_half_bin_newton_tri_omp.cpp diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.h b/src/OPENMP/npair_half_bin_newton_tri_omp.h similarity index 100% rename from src/USER-OMP/npair_half_bin_newton_tri_omp.h rename to src/OPENMP/npair_half_bin_newton_tri_omp.h diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_newtoff_omp.cpp rename to src/OPENMP/npair_half_multi_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/OPENMP/npair_half_multi_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_newtoff_omp.h rename to src/OPENMP/npair_half_multi_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/OPENMP/npair_half_multi_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_newton_omp.cpp rename to src/OPENMP/npair_half_multi_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/OPENMP/npair_half_multi_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_newton_omp.h rename to src/OPENMP/npair_half_multi_newton_omp.h diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_newton_tri_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_newton_tri_omp.cpp rename to src/OPENMP/npair_half_multi_newton_tri_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/OPENMP/npair_half_multi_newton_tri_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_newton_tri_omp.h rename to src/OPENMP/npair_half_multi_newton_tri_omp.h diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp rename to src/OPENMP/npair_half_multi_old_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.h b/src/OPENMP/npair_half_multi_old_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newtoff_omp.h rename to src/OPENMP/npair_half_multi_old_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newton_omp.cpp rename to src/OPENMP/npair_half_multi_old_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.h b/src/OPENMP/npair_half_multi_old_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newton_omp.h rename to src/OPENMP/npair_half_multi_old_newton_omp.h diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp rename to src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h b/src/OPENMP/npair_half_multi_old_newton_tri_omp.h similarity index 100% rename from src/USER-OMP/npair_half_multi_old_newton_tri_omp.h rename to src/OPENMP/npair_half_multi_old_newton_tri_omp.h diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp rename to src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp diff --git 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b/src/OPENMP/npair_half_nsq_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_nsq_newton_omp.h rename to src/OPENMP/npair_half_nsq_newton_omp.h diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp rename to src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h b/src/OPENMP/npair_half_respa_bin_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_respa_bin_newtoff_omp.h rename to src/OPENMP/npair_half_respa_bin_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_respa_bin_newton_omp.cpp rename to src/OPENMP/npair_half_respa_bin_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.h 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a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h rename to src/OPENMP/npair_half_respa_nsq_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp rename to src/OPENMP/npair_half_respa_nsq_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h b/src/OPENMP/npair_half_respa_nsq_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_respa_nsq_newton_omp.h rename to src/OPENMP/npair_half_respa_nsq_newton_omp.h diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp rename to src/OPENMP/npair_half_size_bin_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h b/src/OPENMP/npair_half_size_bin_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newtoff_omp.h rename to src/OPENMP/npair_half_size_bin_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newton_omp.cpp rename to src/OPENMP/npair_half_size_bin_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.h b/src/OPENMP/npair_half_size_bin_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newton_omp.h rename to src/OPENMP/npair_half_size_bin_newton_omp.h diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp rename to src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h b/src/OPENMP/npair_half_size_bin_newton_tri_omp.h similarity index 100% rename from src/USER-OMP/npair_half_size_bin_newton_tri_omp.h rename to src/OPENMP/npair_half_size_bin_newton_tri_omp.h diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp rename to src/OPENMP/npair_half_size_multi_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/OPENMP/npair_half_size_multi_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_half_size_multi_newtoff_omp.h rename to src/OPENMP/npair_half_size_multi_newtoff_omp.h diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_multi_newton_omp.cpp rename to 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a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_half_size_nsq_newton_omp.cpp rename to src/OPENMP/npair_half_size_nsq_newton_omp.cpp diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.h b/src/OPENMP/npair_half_size_nsq_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_half_size_nsq_newton_omp.h rename to src/OPENMP/npair_half_size_nsq_newton_omp.h diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/OPENMP/npair_halffull_newtoff_omp.cpp similarity index 100% rename from src/USER-OMP/npair_halffull_newtoff_omp.cpp rename to src/OPENMP/npair_halffull_newtoff_omp.cpp diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/OPENMP/npair_halffull_newtoff_omp.h similarity index 100% rename from src/USER-OMP/npair_halffull_newtoff_omp.h rename to src/OPENMP/npair_halffull_newtoff_omp.h diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/OPENMP/npair_halffull_newton_omp.cpp similarity index 100% rename from src/USER-OMP/npair_halffull_newton_omp.cpp rename to src/OPENMP/npair_halffull_newton_omp.cpp diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/OPENMP/npair_halffull_newton_omp.h similarity index 100% rename from src/USER-OMP/npair_halffull_newton_omp.h rename to src/OPENMP/npair_halffull_newton_omp.h diff --git a/src/USER-OMP/npair_omp.h b/src/OPENMP/npair_omp.h similarity index 100% rename from src/USER-OMP/npair_omp.h rename to src/OPENMP/npair_omp.h diff --git a/src/USER-OMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h similarity index 100% rename from src/USER-OMP/npair_skip_omp.h rename to src/OPENMP/npair_skip_omp.h diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/OPENMP/pair_adp_omp.cpp similarity index 100% rename from src/USER-OMP/pair_adp_omp.cpp rename to src/OPENMP/pair_adp_omp.cpp diff --git a/src/USER-OMP/pair_adp_omp.h b/src/OPENMP/pair_adp_omp.h similarity index 100% rename from src/USER-OMP/pair_adp_omp.h rename to src/OPENMP/pair_adp_omp.h diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/OPENMP/pair_agni_omp.cpp similarity index 100% rename from src/USER-OMP/pair_agni_omp.cpp rename to src/OPENMP/pair_agni_omp.cpp diff --git a/src/USER-OMP/pair_agni_omp.h b/src/OPENMP/pair_agni_omp.h similarity index 100% rename from src/USER-OMP/pair_agni_omp.h rename to src/OPENMP/pair_agni_omp.h diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/OPENMP/pair_airebo_morse_omp.cpp similarity index 100% rename from src/USER-OMP/pair_airebo_morse_omp.cpp rename to src/OPENMP/pair_airebo_morse_omp.cpp diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/OPENMP/pair_airebo_morse_omp.h similarity index 100% rename from src/USER-OMP/pair_airebo_morse_omp.h rename to src/OPENMP/pair_airebo_morse_omp.h diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp similarity index 100% rename from src/USER-OMP/pair_airebo_omp.cpp rename to 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a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/OPENMP/pair_born_coul_msm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_born_coul_msm_omp.cpp rename to src/OPENMP/pair_born_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/OPENMP/pair_born_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_born_coul_msm_omp.h rename to src/OPENMP/pair_born_coul_msm_omp.h diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/OPENMP/pair_born_coul_wolf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_born_coul_wolf_omp.cpp rename to src/OPENMP/pair_born_coul_wolf_omp.cpp diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/OPENMP/pair_born_coul_wolf_omp.h similarity index 100% rename from src/USER-OMP/pair_born_coul_wolf_omp.h rename to src/OPENMP/pair_born_coul_wolf_omp.h diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/OPENMP/pair_born_omp.cpp similarity index 100% rename from src/USER-OMP/pair_born_omp.cpp rename to 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100% rename from src/USER-OMP/pair_buck_coul_msm_omp.cpp rename to src/OPENMP/pair_buck_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/OPENMP/pair_buck_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_buck_coul_msm_omp.h rename to src/OPENMP/pair_buck_coul_msm_omp.h diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/OPENMP/pair_buck_long_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_buck_long_coul_long_omp.cpp rename to src/OPENMP/pair_buck_long_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/OPENMP/pair_buck_long_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_buck_long_coul_long_omp.h rename to src/OPENMP/pair_buck_long_coul_long_omp.h diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/OPENMP/pair_buck_omp.cpp similarity index 100% rename from src/USER-OMP/pair_buck_omp.cpp rename to src/OPENMP/pair_buck_omp.cpp diff --git a/src/USER-OMP/pair_buck_omp.h b/src/OPENMP/pair_buck_omp.h similarity index 100% rename from src/USER-OMP/pair_buck_omp.h rename to src/OPENMP/pair_buck_omp.h diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/OPENMP/pair_colloid_omp.cpp similarity index 100% rename from src/USER-OMP/pair_colloid_omp.cpp rename to src/OPENMP/pair_colloid_omp.cpp diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/OPENMP/pair_colloid_omp.h similarity index 100% rename from src/USER-OMP/pair_colloid_omp.h rename to src/OPENMP/pair_colloid_omp.h diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/OPENMP/pair_comb_omp.cpp similarity index 100% rename from src/USER-OMP/pair_comb_omp.cpp rename to src/OPENMP/pair_comb_omp.cpp diff --git a/src/USER-OMP/pair_comb_omp.h b/src/OPENMP/pair_comb_omp.h similarity index 100% rename from src/USER-OMP/pair_comb_omp.h rename to src/OPENMP/pair_comb_omp.h diff --git a/src/USER-OMP/pair_coul_cut_global_omp.cpp b/src/OPENMP/pair_coul_cut_global_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_cut_global_omp.cpp rename to src/OPENMP/pair_coul_cut_global_omp.cpp diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/OPENMP/pair_coul_cut_global_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_cut_global_omp.h rename to src/OPENMP/pair_coul_cut_global_omp.h diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/OPENMP/pair_coul_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_cut_omp.cpp rename to src/OPENMP/pair_coul_cut_omp.cpp diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/OPENMP/pair_coul_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_cut_omp.h rename to src/OPENMP/pair_coul_cut_omp.h diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/OPENMP/pair_coul_cut_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_cut_soft_omp.cpp rename to src/OPENMP/pair_coul_cut_soft_omp.cpp diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/OPENMP/pair_coul_cut_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_cut_soft_omp.h rename to src/OPENMP/pair_coul_cut_soft_omp.h diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/OPENMP/pair_coul_debye_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_debye_omp.cpp rename to src/OPENMP/pair_coul_debye_omp.cpp diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/OPENMP/pair_coul_debye_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_debye_omp.h rename to src/OPENMP/pair_coul_debye_omp.h diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/OPENMP/pair_coul_diel_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_diel_omp.cpp rename to src/OPENMP/pair_coul_diel_omp.cpp diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/OPENMP/pair_coul_diel_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_diel_omp.h rename to src/OPENMP/pair_coul_diel_omp.h diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/OPENMP/pair_coul_dsf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_dsf_omp.cpp rename to src/OPENMP/pair_coul_dsf_omp.cpp diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/OPENMP/pair_coul_dsf_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_dsf_omp.h rename to src/OPENMP/pair_coul_dsf_omp.h diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/OPENMP/pair_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_long_omp.cpp rename to src/OPENMP/pair_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/OPENMP/pair_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_long_omp.h rename to src/OPENMP/pair_coul_long_omp.h diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/OPENMP/pair_coul_long_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_long_soft_omp.cpp rename to src/OPENMP/pair_coul_long_soft_omp.cpp diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/OPENMP/pair_coul_long_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_long_soft_omp.h rename to src/OPENMP/pair_coul_long_soft_omp.h diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/OPENMP/pair_coul_msm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_msm_omp.cpp rename to src/OPENMP/pair_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/OPENMP/pair_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_msm_omp.h rename to src/OPENMP/pair_coul_msm_omp.h diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/OPENMP/pair_coul_wolf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_coul_wolf_omp.cpp rename to src/OPENMP/pair_coul_wolf_omp.cpp diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/OPENMP/pair_coul_wolf_omp.h similarity index 100% rename from src/USER-OMP/pair_coul_wolf_omp.h rename to src/OPENMP/pair_coul_wolf_omp.h diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/OPENMP/pair_dpd_omp.cpp similarity index 100% rename from src/USER-OMP/pair_dpd_omp.cpp rename to src/OPENMP/pair_dpd_omp.cpp diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/OPENMP/pair_dpd_omp.h similarity index 100% rename from src/USER-OMP/pair_dpd_omp.h rename to src/OPENMP/pair_dpd_omp.h diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/OPENMP/pair_dpd_tstat_omp.cpp similarity index 100% rename from src/USER-OMP/pair_dpd_tstat_omp.cpp rename to src/OPENMP/pair_dpd_tstat_omp.cpp diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/OPENMP/pair_dpd_tstat_omp.h similarity index 100% rename from src/USER-OMP/pair_dpd_tstat_omp.h rename to src/OPENMP/pair_dpd_tstat_omp.h diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp similarity index 100% rename from src/USER-OMP/pair_eam_alloy_omp.cpp rename to src/OPENMP/pair_eam_alloy_omp.cpp diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/OPENMP/pair_eam_alloy_omp.h similarity index 100% rename from src/USER-OMP/pair_eam_alloy_omp.h rename to src/OPENMP/pair_eam_alloy_omp.h diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp similarity index 100% rename from src/USER-OMP/pair_eam_fs_omp.cpp rename to src/OPENMP/pair_eam_fs_omp.cpp diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/OPENMP/pair_eam_fs_omp.h similarity index 100% rename from src/USER-OMP/pair_eam_fs_omp.h rename to src/OPENMP/pair_eam_fs_omp.h diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp similarity index 100% rename from src/USER-OMP/pair_eam_omp.cpp rename to src/OPENMP/pair_eam_omp.cpp diff --git a/src/USER-OMP/pair_eam_omp.h b/src/OPENMP/pair_eam_omp.h similarity index 100% rename from src/USER-OMP/pair_eam_omp.h rename to src/OPENMP/pair_eam_omp.h diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/OPENMP/pair_edip_omp.cpp similarity index 100% rename from src/USER-OMP/pair_edip_omp.cpp rename to src/OPENMP/pair_edip_omp.cpp diff --git a/src/USER-OMP/pair_edip_omp.h b/src/OPENMP/pair_edip_omp.h similarity index 100% rename from src/USER-OMP/pair_edip_omp.h rename to src/OPENMP/pair_edip_omp.h diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/OPENMP/pair_eim_omp.cpp similarity index 100% rename from src/USER-OMP/pair_eim_omp.cpp rename to src/OPENMP/pair_eim_omp.cpp diff --git a/src/USER-OMP/pair_eim_omp.h b/src/OPENMP/pair_eim_omp.h similarity index 100% rename from src/USER-OMP/pair_eim_omp.h rename to src/OPENMP/pair_eim_omp.h diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/OPENMP/pair_gauss_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gauss_cut_omp.cpp rename to src/OPENMP/pair_gauss_cut_omp.cpp diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/OPENMP/pair_gauss_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_gauss_cut_omp.h rename to src/OPENMP/pair_gauss_cut_omp.h diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/OPENMP/pair_gauss_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gauss_omp.cpp rename to src/OPENMP/pair_gauss_omp.cpp diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/OPENMP/pair_gauss_omp.h similarity index 100% rename from src/USER-OMP/pair_gauss_omp.h rename to src/OPENMP/pair_gauss_omp.h diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/OPENMP/pair_gayberne_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gayberne_omp.cpp rename to src/OPENMP/pair_gayberne_omp.cpp diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/OPENMP/pair_gayberne_omp.h similarity index 100% rename from src/USER-OMP/pair_gayberne_omp.h rename to src/OPENMP/pair_gayberne_omp.h diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/OPENMP/pair_gran_hertz_history_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gran_hertz_history_omp.cpp rename to src/OPENMP/pair_gran_hertz_history_omp.cpp diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/OPENMP/pair_gran_hertz_history_omp.h similarity index 100% rename from src/USER-OMP/pair_gran_hertz_history_omp.h rename to src/OPENMP/pair_gran_hertz_history_omp.h diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/OPENMP/pair_gran_hooke_history_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gran_hooke_history_omp.cpp rename to src/OPENMP/pair_gran_hooke_history_omp.cpp diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/OPENMP/pair_gran_hooke_history_omp.h similarity index 100% rename from src/USER-OMP/pair_gran_hooke_history_omp.h rename to src/OPENMP/pair_gran_hooke_history_omp.h diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/OPENMP/pair_gran_hooke_omp.cpp similarity index 100% rename from src/USER-OMP/pair_gran_hooke_omp.cpp rename to src/OPENMP/pair_gran_hooke_omp.cpp diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/OPENMP/pair_gran_hooke_omp.h similarity index 100% rename from src/USER-OMP/pair_gran_hooke_omp.h rename to src/OPENMP/pair_gran_hooke_omp.h diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp similarity index 100% rename from src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp rename to src/OPENMP/pair_hbond_dreiding_lj_omp.cpp diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/OPENMP/pair_hbond_dreiding_lj_omp.h similarity index 100% rename from src/USER-OMP/pair_hbond_dreiding_lj_omp.h rename to src/OPENMP/pair_hbond_dreiding_lj_omp.h diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp similarity index 100% rename from src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp rename to src/OPENMP/pair_hbond_dreiding_morse_omp.cpp diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/OPENMP/pair_hbond_dreiding_morse_omp.h similarity index 100% rename from src/USER-OMP/pair_hbond_dreiding_morse_omp.h rename to src/OPENMP/pair_hbond_dreiding_morse_omp.h diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/OPENMP/pair_lj96_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj96_cut_omp.cpp rename to src/OPENMP/pair_lj96_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/OPENMP/pair_lj96_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj96_cut_omp.h rename to src/OPENMP/pair_lj96_cut_omp.h diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp rename to src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h rename to src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp rename to src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h rename to src/OPENMP/pair_lj_charmm_coul_charmm_omp.h diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp rename to src/OPENMP/pair_lj_charmm_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_long_omp.h rename to src/OPENMP/pair_lj_charmm_coul_long_omp.h diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp rename to src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h rename to src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp rename to src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/OPENMP/pair_lj_charmm_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_charmm_coul_msm_omp.h rename to src/OPENMP/pair_lj_charmm_coul_msm_omp.h diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp rename to src/OPENMP/pair_lj_class2_coul_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/OPENMP/pair_lj_class2_coul_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_class2_coul_cut_omp.h rename to src/OPENMP/pair_lj_class2_coul_cut_omp.h diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/OPENMP/pair_lj_class2_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_class2_coul_long_omp.cpp rename to src/OPENMP/pair_lj_class2_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/OPENMP/pair_lj_class2_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_class2_coul_long_omp.h rename to src/OPENMP/pair_lj_class2_coul_long_omp.h diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/OPENMP/pair_lj_class2_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_class2_omp.cpp rename to src/OPENMP/pair_lj_class2_omp.cpp diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/OPENMP/pair_lj_class2_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_class2_omp.h rename to src/OPENMP/pair_lj_class2_omp.h diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/OPENMP/pair_lj_cubic_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cubic_omp.cpp rename to src/OPENMP/pair_lj_cubic_omp.cpp diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/OPENMP/pair_lj_cubic_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cubic_omp.h rename to src/OPENMP/pair_lj_cubic_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_dielectric_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_dielectric_omp.h rename to src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_omp.h rename to src/OPENMP/pair_lj_cut_coul_cut_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h rename to src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_debye_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/OPENMP/pair_lj_cut_coul_debye_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_debye_omp.h rename to src/OPENMP/pair_lj_cut_coul_debye_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/OPENMP/pair_lj_cut_coul_dsf_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_dsf_omp.h rename to src/OPENMP/pair_lj_cut_coul_dsf_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_dielectric_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_long_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_dielectric_omp.h rename to src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/OPENMP/pair_lj_cut_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_omp.h rename to src/OPENMP/pair_lj_cut_coul_long_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h rename to src/OPENMP/pair_lj_cut_coul_long_soft_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/OPENMP/pair_lj_cut_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_msm_omp.h rename to src/OPENMP/pair_lj_cut_coul_msm_omp.h diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp rename to src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/OPENMP/pair_lj_cut_coul_wolf_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_coul_wolf_omp.h rename to src/OPENMP/pair_lj_cut_coul_wolf_omp.h diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp rename to src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/OPENMP/pair_lj_cut_dipole_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_dipole_cut_omp.h rename to src/OPENMP/pair_lj_cut_dipole_cut_omp.h diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/OPENMP/pair_lj_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_omp.cpp rename to src/OPENMP/pair_lj_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/OPENMP/pair_lj_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_omp.h rename to src/OPENMP/pair_lj_cut_omp.h diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_soft_omp.cpp rename to src/OPENMP/pair_lj_cut_soft_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_soft_omp.h rename to src/OPENMP/pair_lj_cut_soft_omp.h diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/OPENMP/pair_lj_cut_thole_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_thole_long_omp.cpp rename to src/OPENMP/pair_lj_cut_thole_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/OPENMP/pair_lj_cut_thole_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_thole_long_omp.h rename to src/OPENMP/pair_lj_cut_thole_long_omp.h diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp rename to src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h rename to src/OPENMP/pair_lj_cut_tip4p_cut_omp.h diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp rename to src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_long_omp.h rename to src/OPENMP/pair_lj_cut_tip4p_long_omp.h diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp rename to src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h rename to src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/OPENMP/pair_lj_expand_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_expand_omp.cpp rename to src/OPENMP/pair_lj_expand_omp.cpp diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/OPENMP/pair_lj_expand_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_expand_omp.h rename to src/OPENMP/pair_lj_expand_omp.h diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp rename to src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h rename to src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_gromacs_omp.cpp rename to src/OPENMP/pair_lj_gromacs_omp.cpp diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_gromacs_omp.h rename to src/OPENMP/pair_lj_gromacs_omp.h diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/OPENMP/pair_lj_long_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_long_coul_long_omp.cpp rename to src/OPENMP/pair_lj_long_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/OPENMP/pair_lj_long_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_long_coul_long_omp.h rename to src/OPENMP/pair_lj_long_coul_long_omp.h diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp rename to src/OPENMP/pair_lj_long_tip4p_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/OPENMP/pair_lj_long_tip4p_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_long_tip4p_long_omp.h rename to src/OPENMP/pair_lj_long_tip4p_long_omp.h diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/OPENMP/pair_lj_relres_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_relres_omp.cpp rename to src/OPENMP/pair_lj_relres_omp.cpp diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/OPENMP/pair_lj_relres_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_relres_omp.h rename to src/OPENMP/pair_lj_relres_omp.h diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp rename to src/OPENMP/pair_lj_sdk_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/OPENMP/pair_lj_sdk_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_sdk_coul_long_omp.h rename to src/OPENMP/pair_lj_sdk_coul_long_omp.h diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp rename to src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/OPENMP/pair_lj_sdk_coul_msm_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_sdk_coul_msm_omp.h rename to src/OPENMP/pair_lj_sdk_coul_msm_omp.h diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/OPENMP/pair_lj_sdk_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_sdk_omp.cpp rename to src/OPENMP/pair_lj_sdk_omp.cpp diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/OPENMP/pair_lj_sdk_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_sdk_omp.h rename to src/OPENMP/pair_lj_sdk_omp.h diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp rename to src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/OPENMP/pair_lj_sf_dipole_sf_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_sf_dipole_sf_omp.h rename to src/OPENMP/pair_lj_sf_dipole_sf_omp.h diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/OPENMP/pair_lj_smooth_linear_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_smooth_linear_omp.cpp rename to src/OPENMP/pair_lj_smooth_linear_omp.cpp diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/OPENMP/pair_lj_smooth_linear_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_smooth_linear_omp.h rename to src/OPENMP/pair_lj_smooth_linear_omp.h diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/OPENMP/pair_lj_smooth_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lj_smooth_omp.cpp rename to src/OPENMP/pair_lj_smooth_omp.cpp diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/OPENMP/pair_lj_smooth_omp.h similarity index 100% rename from src/USER-OMP/pair_lj_smooth_omp.h rename to src/OPENMP/pair_lj_smooth_omp.h diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/OPENMP/pair_lubricate_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lubricate_omp.cpp rename to src/OPENMP/pair_lubricate_omp.cpp diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/OPENMP/pair_lubricate_omp.h similarity index 100% rename from src/USER-OMP/pair_lubricate_omp.h rename to src/OPENMP/pair_lubricate_omp.h diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/OPENMP/pair_lubricate_poly_omp.cpp similarity index 100% rename from src/USER-OMP/pair_lubricate_poly_omp.cpp rename to src/OPENMP/pair_lubricate_poly_omp.cpp diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/OPENMP/pair_lubricate_poly_omp.h similarity index 100% rename from src/USER-OMP/pair_lubricate_poly_omp.h rename to src/OPENMP/pair_lubricate_poly_omp.h diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/OPENMP/pair_meam_spline_omp.cpp similarity index 100% rename from src/USER-OMP/pair_meam_spline_omp.cpp rename to src/OPENMP/pair_meam_spline_omp.cpp diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/OPENMP/pair_meam_spline_omp.h similarity index 100% rename from src/USER-OMP/pair_meam_spline_omp.h rename to src/OPENMP/pair_meam_spline_omp.h diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/OPENMP/pair_morse_omp.cpp similarity index 100% rename from src/USER-OMP/pair_morse_omp.cpp rename to src/OPENMP/pair_morse_omp.cpp diff --git a/src/USER-OMP/pair_morse_omp.h b/src/OPENMP/pair_morse_omp.h similarity index 100% rename from src/USER-OMP/pair_morse_omp.h rename to src/OPENMP/pair_morse_omp.h diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/OPENMP/pair_morse_smooth_linear_omp.cpp similarity index 100% rename from src/USER-OMP/pair_morse_smooth_linear_omp.cpp rename to src/OPENMP/pair_morse_smooth_linear_omp.cpp diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/OPENMP/pair_morse_smooth_linear_omp.h similarity index 100% rename from src/USER-OMP/pair_morse_smooth_linear_omp.h rename to src/OPENMP/pair_morse_smooth_linear_omp.h diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp rename to src/OPENMP/pair_nm_cut_coul_cut_omp.cpp diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/OPENMP/pair_nm_cut_coul_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_nm_cut_coul_cut_omp.h rename to src/OPENMP/pair_nm_cut_coul_cut_omp.h diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/OPENMP/pair_nm_cut_coul_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_nm_cut_coul_long_omp.cpp rename to src/OPENMP/pair_nm_cut_coul_long_omp.cpp diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/OPENMP/pair_nm_cut_coul_long_omp.h similarity index 100% rename from src/USER-OMP/pair_nm_cut_coul_long_omp.h rename to src/OPENMP/pair_nm_cut_coul_long_omp.h diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/OPENMP/pair_nm_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_nm_cut_omp.cpp rename to src/OPENMP/pair_nm_cut_omp.cpp diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/OPENMP/pair_nm_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_nm_cut_omp.h rename to src/OPENMP/pair_nm_cut_omp.h diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/OPENMP/pair_peri_lps_omp.cpp similarity index 100% rename from src/USER-OMP/pair_peri_lps_omp.cpp rename to src/OPENMP/pair_peri_lps_omp.cpp diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/OPENMP/pair_peri_lps_omp.h similarity index 100% rename from src/USER-OMP/pair_peri_lps_omp.h rename to src/OPENMP/pair_peri_lps_omp.h diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/OPENMP/pair_peri_pmb_omp.cpp similarity index 100% rename from src/USER-OMP/pair_peri_pmb_omp.cpp rename to src/OPENMP/pair_peri_pmb_omp.cpp diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/OPENMP/pair_peri_pmb_omp.h similarity index 100% rename from src/USER-OMP/pair_peri_pmb_omp.h rename to src/OPENMP/pair_peri_pmb_omp.h diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/OPENMP/pair_reaxc_omp.cpp similarity index 99% rename from src/USER-OMP/pair_reaxc_omp.cpp rename to src/OPENMP/pair_reaxc_omp.cpp index 8535b87dbe..66e7a77c92 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/OPENMP/pair_reaxc_omp.cpp @@ -24,7 +24,7 @@ by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF) - Integration of the pair_style reax/c/omp into the User-OMP package + Integration of the pair_style reax/c/omp into the OPENMP package by Axel Kohlmeyer (Temple U.) Please cite the related publication: diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/OPENMP/pair_reaxc_omp.h similarity index 100% rename from src/USER-OMP/pair_reaxc_omp.h rename to src/OPENMP/pair_reaxc_omp.h diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/OPENMP/pair_rebo_omp.cpp similarity index 100% rename from src/USER-OMP/pair_rebo_omp.cpp rename to src/OPENMP/pair_rebo_omp.cpp diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/OPENMP/pair_rebo_omp.h similarity index 100% rename from src/USER-OMP/pair_rebo_omp.h rename to src/OPENMP/pair_rebo_omp.h diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/OPENMP/pair_resquared_omp.cpp similarity index 100% rename from src/USER-OMP/pair_resquared_omp.cpp rename to src/OPENMP/pair_resquared_omp.cpp diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/OPENMP/pair_resquared_omp.h similarity index 100% rename from src/USER-OMP/pair_resquared_omp.h rename to src/OPENMP/pair_resquared_omp.h diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/OPENMP/pair_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_soft_omp.cpp rename to src/OPENMP/pair_soft_omp.cpp diff --git a/src/USER-OMP/pair_soft_omp.h b/src/OPENMP/pair_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_soft_omp.h rename to src/OPENMP/pair_soft_omp.h diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp similarity index 100% rename from src/USER-OMP/pair_sw_omp.cpp rename to src/OPENMP/pair_sw_omp.cpp diff --git a/src/USER-OMP/pair_sw_omp.h b/src/OPENMP/pair_sw_omp.h similarity index 100% rename from src/USER-OMP/pair_sw_omp.h rename to src/OPENMP/pair_sw_omp.h diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/OPENMP/pair_table_omp.cpp similarity index 100% rename from src/USER-OMP/pair_table_omp.cpp rename to src/OPENMP/pair_table_omp.cpp diff --git a/src/USER-OMP/pair_table_omp.h b/src/OPENMP/pair_table_omp.h similarity index 100% rename from src/USER-OMP/pair_table_omp.h rename to src/OPENMP/pair_table_omp.h diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/OPENMP/pair_tersoff_mod_c_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tersoff_mod_c_omp.cpp rename to src/OPENMP/pair_tersoff_mod_c_omp.cpp diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/OPENMP/pair_tersoff_mod_c_omp.h similarity index 100% rename from src/USER-OMP/pair_tersoff_mod_c_omp.h rename to src/OPENMP/pair_tersoff_mod_c_omp.h diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/OPENMP/pair_tersoff_mod_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tersoff_mod_omp.cpp rename to src/OPENMP/pair_tersoff_mod_omp.cpp diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/OPENMP/pair_tersoff_mod_omp.h similarity index 100% rename from src/USER-OMP/pair_tersoff_mod_omp.h rename to src/OPENMP/pair_tersoff_mod_omp.h diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/OPENMP/pair_tersoff_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tersoff_omp.cpp rename to src/OPENMP/pair_tersoff_omp.cpp diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/OPENMP/pair_tersoff_omp.h similarity index 100% rename from src/USER-OMP/pair_tersoff_omp.h rename to src/OPENMP/pair_tersoff_omp.h diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/OPENMP/pair_tersoff_table_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tersoff_table_omp.cpp rename to src/OPENMP/pair_tersoff_table_omp.cpp diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/OPENMP/pair_tersoff_table_omp.h similarity index 100% rename from src/USER-OMP/pair_tersoff_table_omp.h rename to src/OPENMP/pair_tersoff_table_omp.h diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/OPENMP/pair_tersoff_zbl_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tersoff_zbl_omp.cpp rename to src/OPENMP/pair_tersoff_zbl_omp.cpp diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/OPENMP/pair_tersoff_zbl_omp.h similarity index 100% rename from src/USER-OMP/pair_tersoff_zbl_omp.h rename to src/OPENMP/pair_tersoff_zbl_omp.h diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/OPENMP/pair_tip4p_cut_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tip4p_cut_omp.cpp rename to src/OPENMP/pair_tip4p_cut_omp.cpp diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/OPENMP/pair_tip4p_cut_omp.h similarity index 100% rename from src/USER-OMP/pair_tip4p_cut_omp.h rename to src/OPENMP/pair_tip4p_cut_omp.h diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tip4p_long_omp.cpp rename to src/OPENMP/pair_tip4p_long_omp.cpp diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/OPENMP/pair_tip4p_long_omp.h similarity index 100% rename from src/USER-OMP/pair_tip4p_long_omp.h rename to src/OPENMP/pair_tip4p_long_omp.h diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_tip4p_long_soft_omp.cpp similarity index 100% rename from src/USER-OMP/pair_tip4p_long_soft_omp.cpp rename to src/OPENMP/pair_tip4p_long_soft_omp.cpp diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/OPENMP/pair_tip4p_long_soft_omp.h similarity index 100% rename from src/USER-OMP/pair_tip4p_long_soft_omp.h rename to src/OPENMP/pair_tip4p_long_soft_omp.h diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/OPENMP/pair_ufm_omp.cpp similarity index 100% rename from src/USER-OMP/pair_ufm_omp.cpp rename to src/OPENMP/pair_ufm_omp.cpp diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/OPENMP/pair_ufm_omp.h similarity index 100% rename from src/USER-OMP/pair_ufm_omp.h rename to src/OPENMP/pair_ufm_omp.h diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/OPENMP/pair_vashishta_omp.cpp similarity index 100% rename from src/USER-OMP/pair_vashishta_omp.cpp rename to src/OPENMP/pair_vashishta_omp.cpp diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/OPENMP/pair_vashishta_omp.h similarity index 100% rename from src/USER-OMP/pair_vashishta_omp.h rename to src/OPENMP/pair_vashishta_omp.h diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/OPENMP/pair_vashishta_table_omp.cpp similarity index 100% rename from src/USER-OMP/pair_vashishta_table_omp.cpp rename to src/OPENMP/pair_vashishta_table_omp.cpp diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/OPENMP/pair_vashishta_table_omp.h similarity index 100% rename from src/USER-OMP/pair_vashishta_table_omp.h rename to src/OPENMP/pair_vashishta_table_omp.h diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/OPENMP/pair_yukawa_colloid_omp.cpp similarity index 100% rename from src/USER-OMP/pair_yukawa_colloid_omp.cpp rename to src/OPENMP/pair_yukawa_colloid_omp.cpp diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/OPENMP/pair_yukawa_colloid_omp.h similarity index 100% rename from src/USER-OMP/pair_yukawa_colloid_omp.h rename to src/OPENMP/pair_yukawa_colloid_omp.h diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/OPENMP/pair_yukawa_omp.cpp similarity index 100% rename from src/USER-OMP/pair_yukawa_omp.cpp rename to src/OPENMP/pair_yukawa_omp.cpp diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/OPENMP/pair_yukawa_omp.h similarity index 100% rename from src/USER-OMP/pair_yukawa_omp.h rename to src/OPENMP/pair_yukawa_omp.h diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/OPENMP/pair_zbl_omp.cpp similarity index 100% rename from src/USER-OMP/pair_zbl_omp.cpp rename to src/OPENMP/pair_zbl_omp.cpp diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/OPENMP/pair_zbl_omp.h similarity index 100% rename from src/USER-OMP/pair_zbl_omp.h rename to src/OPENMP/pair_zbl_omp.h diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/OPENMP/pppm_cg_omp.cpp similarity index 100% rename from src/USER-OMP/pppm_cg_omp.cpp rename to src/OPENMP/pppm_cg_omp.cpp diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/OPENMP/pppm_cg_omp.h similarity index 100% rename from src/USER-OMP/pppm_cg_omp.h rename to src/OPENMP/pppm_cg_omp.h diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/OPENMP/pppm_disp_omp.cpp similarity index 100% rename from src/USER-OMP/pppm_disp_omp.cpp rename to src/OPENMP/pppm_disp_omp.cpp diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/OPENMP/pppm_disp_omp.h similarity index 100% rename from src/USER-OMP/pppm_disp_omp.h rename to src/OPENMP/pppm_disp_omp.h diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/OPENMP/pppm_disp_tip4p_omp.cpp similarity index 100% rename from src/USER-OMP/pppm_disp_tip4p_omp.cpp rename to src/OPENMP/pppm_disp_tip4p_omp.cpp diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/OPENMP/pppm_disp_tip4p_omp.h similarity index 100% rename from src/USER-OMP/pppm_disp_tip4p_omp.h rename to src/OPENMP/pppm_disp_tip4p_omp.h diff --git a/src/USER-OMP/pppm_omp.cpp b/src/OPENMP/pppm_omp.cpp similarity index 100% rename from src/USER-OMP/pppm_omp.cpp rename to src/OPENMP/pppm_omp.cpp diff --git a/src/USER-OMP/pppm_omp.h b/src/OPENMP/pppm_omp.h similarity index 100% rename from src/USER-OMP/pppm_omp.h rename to src/OPENMP/pppm_omp.h diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/OPENMP/pppm_tip4p_omp.cpp similarity index 100% rename from src/USER-OMP/pppm_tip4p_omp.cpp rename to src/OPENMP/pppm_tip4p_omp.cpp diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/OPENMP/pppm_tip4p_omp.h similarity index 100% rename from src/USER-OMP/pppm_tip4p_omp.h rename to src/OPENMP/pppm_tip4p_omp.h diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/OPENMP/reaxc_bond_orders_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_bond_orders_omp.cpp rename to src/OPENMP/reaxc_bond_orders_omp.cpp diff --git a/src/USER-OMP/reaxc_bond_orders_omp.h b/src/OPENMP/reaxc_bond_orders_omp.h similarity index 100% rename from src/USER-OMP/reaxc_bond_orders_omp.h rename to src/OPENMP/reaxc_bond_orders_omp.h diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/OPENMP/reaxc_bonds_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_bonds_omp.cpp rename to src/OPENMP/reaxc_bonds_omp.cpp diff --git a/src/USER-OMP/reaxc_bonds_omp.h b/src/OPENMP/reaxc_bonds_omp.h similarity index 100% rename from src/USER-OMP/reaxc_bonds_omp.h rename to src/OPENMP/reaxc_bonds_omp.h diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/OPENMP/reaxc_forces_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_forces_omp.cpp rename to src/OPENMP/reaxc_forces_omp.cpp diff --git a/src/USER-OMP/reaxc_forces_omp.h b/src/OPENMP/reaxc_forces_omp.h similarity index 100% rename from src/USER-OMP/reaxc_forces_omp.h rename to src/OPENMP/reaxc_forces_omp.h diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/OPENMP/reaxc_hydrogen_bonds_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp rename to src/OPENMP/reaxc_hydrogen_bonds_omp.cpp diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.h b/src/OPENMP/reaxc_hydrogen_bonds_omp.h similarity index 100% rename from src/USER-OMP/reaxc_hydrogen_bonds_omp.h rename to src/OPENMP/reaxc_hydrogen_bonds_omp.h diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/OPENMP/reaxc_init_md_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_init_md_omp.cpp rename to src/OPENMP/reaxc_init_md_omp.cpp diff --git a/src/USER-OMP/reaxc_init_md_omp.h b/src/OPENMP/reaxc_init_md_omp.h similarity index 100% rename from src/USER-OMP/reaxc_init_md_omp.h rename to src/OPENMP/reaxc_init_md_omp.h diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/OPENMP/reaxc_multi_body_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_multi_body_omp.cpp rename to src/OPENMP/reaxc_multi_body_omp.cpp diff --git a/src/USER-OMP/reaxc_multi_body_omp.h b/src/OPENMP/reaxc_multi_body_omp.h similarity index 100% rename from src/USER-OMP/reaxc_multi_body_omp.h rename to src/OPENMP/reaxc_multi_body_omp.h diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/OPENMP/reaxc_nonbonded_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_nonbonded_omp.cpp rename to src/OPENMP/reaxc_nonbonded_omp.cpp diff --git a/src/USER-OMP/reaxc_nonbonded_omp.h b/src/OPENMP/reaxc_nonbonded_omp.h similarity index 100% rename from src/USER-OMP/reaxc_nonbonded_omp.h rename to src/OPENMP/reaxc_nonbonded_omp.h diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/OPENMP/reaxc_torsion_angles_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_torsion_angles_omp.cpp rename to src/OPENMP/reaxc_torsion_angles_omp.cpp diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.h b/src/OPENMP/reaxc_torsion_angles_omp.h similarity index 100% rename from src/USER-OMP/reaxc_torsion_angles_omp.h rename to src/OPENMP/reaxc_torsion_angles_omp.h diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/OPENMP/reaxc_valence_angles_omp.cpp similarity index 100% rename from src/USER-OMP/reaxc_valence_angles_omp.cpp rename to src/OPENMP/reaxc_valence_angles_omp.cpp diff --git a/src/USER-OMP/reaxc_valence_angles_omp.h b/src/OPENMP/reaxc_valence_angles_omp.h similarity index 100% rename from src/USER-OMP/reaxc_valence_angles_omp.h rename to src/OPENMP/reaxc_valence_angles_omp.h diff --git a/src/USER-OMP/respa_omp.cpp b/src/OPENMP/respa_omp.cpp similarity index 100% rename from src/USER-OMP/respa_omp.cpp rename to src/OPENMP/respa_omp.cpp diff --git a/src/USER-OMP/respa_omp.h b/src/OPENMP/respa_omp.h similarity index 100% rename from src/USER-OMP/respa_omp.h rename to src/OPENMP/respa_omp.h diff --git a/src/USER-OMP/thr_data.cpp b/src/OPENMP/thr_data.cpp similarity index 100% rename from src/USER-OMP/thr_data.cpp rename to src/OPENMP/thr_data.cpp diff --git a/src/USER-OMP/thr_data.h b/src/OPENMP/thr_data.h similarity index 100% rename from src/USER-OMP/thr_data.h rename to src/OPENMP/thr_data.h diff --git a/src/USER-OMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp similarity index 100% rename from src/USER-OMP/thr_omp.cpp rename to src/OPENMP/thr_omp.cpp diff --git a/src/USER-OMP/thr_omp.h b/src/OPENMP/thr_omp.h similarity index 100% rename from src/USER-OMP/thr_omp.h rename to src/OPENMP/thr_omp.h diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README index 650e2c3a2d..541e633675 100644 --- a/src/USER-INTEL/README +++ b/src/USER-INTEL/README @@ -42,8 +42,8 @@ be added or changed in the Makefile depending on the version: ----------------------------------------------------------------------------- When using the suffix command with "intel", intel styles will be used if they -exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP -is installed, USER-OMP styles will be used whenever USER-INTEL styles are not +exist. If the suffix command is used with "hybrid intel omp" and the OPENMP +is installed, OPENMP styles will be used whenever USER-INTEL styles are not available. This allow for running most styles in LAMMPS with threading. ----------------------------------------------------------------------------- diff --git a/src/USER-INTEL/TEST/README b/src/USER-INTEL/TEST/README index fdc92b363d..fd64dff72d 100644 --- a/src/USER-INTEL/TEST/README +++ b/src/USER-INTEL/TEST/README @@ -106,7 +106,7 @@ export bench=in.intel.lj mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -v N on ############################################################################# -# To run with USER-OMP package +# To run with OPENMP package ############################################################################# mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp -v N on diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index edec1f0c42..51677c8e0e 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -557,12 +557,12 @@ void FixIntel::check_neighbor_intel() if (neighbor->requests[i]->skip && _offload_balance != 0.0) error->all(FLERR, "Cannot yet use hybrid styles with Intel offload."); - // avoid flagging a neighbor list as both USER-INTEL and USER-OMP + // avoid flagging a neighbor list as both USER-INTEL and OPENMP if (neighbor->requests[i]->intel) neighbor->requests[i]->omp = 0; } #else - // avoid flagging a neighbor list as both USER-INTEL and USER-OMP + // avoid flagging a neighbor list as both USER-INTEL and OPENMP const int nrequest = neighbor->nrequest; for (int i = 0; i < nrequest; ++i) if (neighbor->requests[i]->intel) diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 9663d2ea49..e01c87a1e3 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -75,7 +75,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : tolerance = utils::numeric(FLERR,arg[6],false,lmp); pertype_option = utils::strdup(arg[7]); - // dual CG support only available for USER-OMP variant + // dual CG support only available for OPENMP variant // check for compatibility is in Fix::post_constructor() dual_enabled = 0; imax = 200; diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h index 3f3be3c975..437ce3e413 100644 --- a/src/accelerator_omp.h +++ b/src/accelerator_omp.h @@ -15,7 +15,7 @@ #ifdef LMP_USER_OMP -// true interface to USER-OMP +// true interface to OPENMP // provide a DomainOMP class with some overrides for Domain #include "domain.h" diff --git a/src/comm.h b/src/comm.h index e7c07522a9..bc5faa49f4 100644 --- a/src/comm.h +++ b/src/comm.h @@ -281,6 +281,6 @@ UNDOCUMENTED U: OMP_NUM_THREADS environment is not set. This environment variable must be set appropriately to use the -USER-OMP package. +OPENMP package. */ diff --git a/src/info.cpp b/src/info.cpp index 049bdd5bfd..13b02df116 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1223,7 +1223,7 @@ bool Info::has_accelerator_feature(const std::string &package, } #endif #if defined(LMP_USER_OMP) - if (package == "USER-OMP") { + if (package == "OPENMP") { if (category == "precision") { if (setting == "double") return true; else return false; @@ -1466,14 +1466,14 @@ std::string Info::get_accelerator_info(const std::string &package) if (has_accelerator_feature("KOKKOS","precision","double")) mesg += " double"; mesg += "\n"; } - if ((package.empty() || (package == "USER-OMP")) && has_package("USER-OMP")) { - mesg += "USER-OMP package API:"; - if (has_accelerator_feature("USER-OMP","api","openmp")) mesg += " OpenMP"; - if (has_accelerator_feature("USER-OMP","api","serial")) mesg += " Serial"; - mesg += "\nUSER-OMP package precision:"; - if (has_accelerator_feature("USER-OMP","precision","single")) mesg += " single"; - if (has_accelerator_feature("USER-OMP","precision","mixed")) mesg += " mixed"; - if (has_accelerator_feature("USER-OMP","precision","double")) mesg += " double"; + if ((package.empty() || (package == "OPENMP")) && has_package("OPENMP")) { + mesg += "OPENMP package API:"; + if (has_accelerator_feature("OPENMP","api","openmp")) mesg += " OpenMP"; + if (has_accelerator_feature("OPENMP","api","serial")) mesg += " Serial"; + mesg += "\nOPENMP package precision:"; + if (has_accelerator_feature("OPENMP","precision","single")) mesg += " single"; + if (has_accelerator_feature("OPENMP","precision","mixed")) mesg += " mixed"; + if (has_accelerator_feature("OPENMP","precision","double")) mesg += " double"; mesg += "\n"; } if ((package.empty() || (package == "USER-INTEL")) && has_package("USER-INTEL")) { diff --git a/src/input.cpp b/src/input.cpp index 1ef88be866..9aa5d7f476 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1683,7 +1683,7 @@ void Input::package() } else if (strcmp(arg[0],"omp") == 0) { if (!modify->check_package("OMP")) error->all(FLERR, - "Package omp command without USER-OMP package installed"); + "Package omp command without OPENMP package installed"); std::string fixcmd = "package_omp all OMP"; for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i]; diff --git a/src/input.h b/src/input.h index d82816aa04..db006160d8 100644 --- a/src/input.h +++ b/src/input.h @@ -357,9 +357,9 @@ E: Package kokkos command without KOKKOS package enabled The KOKKOS package must be installed via "make yes-kokkos" before LAMMPS is built, and the "-k on" must be used to enable the package. -E: Package omp command without USER-OMP package installed +E: Package omp command without OPENMP package installed -The USER-OMP package must be installed via "make yes-user-omp" before +The OPENMP package must be installed via "make yes-openmp" before LAMMPS is built. E: Package intel command without USER-INTEL package installed diff --git a/src/lammps.cpp b/src/lammps.cpp index 131d2e66f6..9cd3029c8d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -843,7 +843,7 @@ void LAMMPS::post_create() // suffix will always be set if suffix_enable = 1 // check that KOKKOS package classes were instantiated - // check that GPU, INTEL, USER-OMP fixes were compiled with LAMMPS + // check that GPU, INTEL, OPENMP fixes were compiled with LAMMPS if (suffix_enable) { @@ -855,7 +855,7 @@ void LAMMPS::post_create() (kokkos == nullptr || kokkos->kokkos_exists == 0)) error->all(FLERR,"Using suffix kk without KOKKOS package enabled"); if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP")) - error->all(FLERR,"Using suffix omp without USER-OMP package installed"); + error->all(FLERR,"Using suffix omp without OPENMP package installed"); if (strcmp(suffix,"gpu") == 0) input->one("package gpu 0"); if (strcmp(suffix,"intel") == 0) input->one("package intel 1"); diff --git a/src/lammps.h b/src/lammps.h index 9592f9af05..2e7699a281 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -207,7 +207,7 @@ E: Using suffix kk without KOKKOS package enabled Self-explanatory. -E: Using suffix omp without USER-OMP package installed +E: Using suffix omp without OPENMP package installed Self-explanatory. diff --git a/src/library.cpp b/src/library.cpp index 8625296172..2447ba0a2a 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4327,7 +4327,7 @@ int lammps_config_package_name(int idx, char *buffer, int buf_size) { \verbatim embed:rst This function checks availability of compile time settings of included :doc:`accelerator packages ` in LAMMPS. -Supported packages names are "GPU", "KOKKOS", "USER-INTEL", and "USER-OMP". +Supported packages names are "GPU", "KOKKOS", "USER-INTEL", and "OPENMP". Supported categories are "api" with possible settings "cuda", "hip", "phi", "pthreads", "opencl", "openmp", and "serial", and "precision" with possible settings "double", "mixed", and "single". If the combination diff --git a/src/modify.cpp b/src/modify.cpp index c395575d7f..afa46e9957 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1110,7 +1110,7 @@ int Modify::find_fix_by_style(const char *style) check for fix associated with package name in compiled list return 1 if found else 0 used to determine whether LAMMPS was built with - GPU, USER-INTEL, USER-OMP packages, which have their own fixes + GPU, USER-INTEL, OPENMP packages, which have their own fixes ------------------------------------------------------------------------- */ int Modify::check_package(const char *package_fix_name) diff --git a/src/neigh_request.h b/src/neigh_request.h index 30cf6592d1..3c1169e234 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -66,7 +66,7 @@ class NeighRequest : protected Pointers { int respamiddle; // 1 if need a rRESPA middle list int respaouter; // 1 if need a rRESPA outer list int bond; // 1 if store bond neighbors instead of atom neighs - int omp; // set by USER-OMP package + int omp; // set by OPENMP package int intel; // set by USER-INTEL package int kokkos_host; // set by KOKKOS package int kokkos_device; diff --git a/unittest/c-library/test_library_open.cpp b/unittest/c-library/test_library_open.cpp index 377f3c53ef..b7a8016a1a 100644 --- a/unittest/c-library/test_library_open.cpp +++ b/unittest/c-library/test_library_open.cpp @@ -137,7 +137,7 @@ TEST(lammps_open_no_mpi, no_screen) TEST(lammps_open_no_mpi, with_omp) { - if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no", "-sf", "omp", "-log", "none", "-nocite"}; char **argv = (char **)args; diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp index f99fd9163b..2ec2b39e15 100644 --- a/unittest/cplusplus/test_lammps_class.cpp +++ b/unittest/cplusplus/test_lammps_class.cpp @@ -176,9 +176,9 @@ protected: char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); - // only run this test fixture with omp suffix if USER-OMP package is installed + // only run this test fixture with omp suffix if OPENMP package is installed - if (LAMMPS::is_installed_pkg("USER-OMP")) + if (LAMMPS::is_installed_pkg("OPENMP")) lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); else GTEST_SKIP(); @@ -324,7 +324,7 @@ TEST_F(LAMMPS_kokkos, InitMembers) TEST(LAMMPS_init, OpenMP) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (Info::get_openmp_info() == "OpenMP not enabled") GTEST_SKIP(); FILE *fp = fopen("in.lammps_empty", "w"); @@ -340,7 +340,7 @@ TEST(LAMMPS_init, OpenMP) std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, MatchesRegex(".*using 2 OpenMP thread.*per MPI task.*")); - if (LAMMPS_NS::Info::has_accelerator_feature("USER-OMP", "api", "openmp")) + if (LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp")) EXPECT_EQ(lmp->comm->nthreads, 2); else EXPECT_EQ(lmp->comm->nthreads, 1); @@ -356,7 +356,7 @@ TEST(LAMMPS_init, OpenMP) TEST(LAMMPS_init, NoOpenMP) { - if (!LAMMPS_NS::Info::has_accelerator_feature("USER-OMP", "api", "openmp")) + if (!LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp")) GTEST_SKIP() << "No threading enabled"; FILE *fp = fopen("in.lammps_class_noomp", "w"); diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 8f858a3a04..b4300218b7 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -533,7 +533,7 @@ TEST(AngleStyle, plain) TEST(AngleStyle, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", @@ -564,7 +564,7 @@ TEST(AngleStyle, omp) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for USER-OMP package + // relax error a bit for OPENMP package double epsilon = 5.0 * test_config.epsilon; auto f = lmp->atom->f; @@ -628,7 +628,7 @@ TEST(AngleStyle, omp) int id = lmp->modify->find_compute("sum"); double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with angle style hybrid + // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.angle_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); @@ -695,7 +695,7 @@ TEST(AngleStyle, omp) id = lmp->modify->find_compute("sum"); energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with angle style hybrid + // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.angle_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 2b5e11de20..f4c151a394 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -533,7 +533,7 @@ TEST(BondStyle, plain) TEST(BondStyle, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite", @@ -564,7 +564,7 @@ TEST(BondStyle, omp) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for USER-OMP package + // relax error a bit for OPENMP package double epsilon = 5.0 * test_config.epsilon; auto f = lmp->atom->f; @@ -627,7 +627,7 @@ TEST(BondStyle, omp) int id = lmp->modify->find_compute("sum"); double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with bond style hybrid + // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.bond_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); @@ -694,7 +694,7 @@ TEST(BondStyle, omp) id = lmp->modify->find_compute("sum"); energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with bond style hybrid + // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.bond_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 718bcb5332..8cae5d5f7c 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -536,7 +536,7 @@ TEST(DihedralStyle, plain) TEST(DihedralStyle, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", @@ -567,7 +567,7 @@ TEST(DihedralStyle, omp) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for USER-OMP package + // relax error a bit for OPENMP package double epsilon = 5.0 * test_config.epsilon; auto f = lmp->atom->f; @@ -631,7 +631,7 @@ TEST(DihedralStyle, omp) int id = lmp->modify->find_compute("sum"); double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with dihedral style hybrid + // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.dihedral_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); @@ -698,7 +698,7 @@ TEST(DihedralStyle, omp) id = lmp->modify->find_compute("sum"); energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with dihedral style hybrid + // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.dihedral_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 645c41b2ae..34c8ba65d9 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -696,7 +696,7 @@ TEST(FixTimestep, plain) TEST(FixTimestep, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 52fc0f0b92..b6d6b9a06b 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -527,7 +527,7 @@ TEST(ImproperStyle, plain) TEST(ImproperStyle, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", @@ -558,7 +558,7 @@ TEST(ImproperStyle, omp) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for USER-OMP package + // relax error a bit for OPENMP package double epsilon = 5.0 * test_config.epsilon; auto f = lmp->atom->f; @@ -622,7 +622,7 @@ TEST(ImproperStyle, omp) int id = lmp->modify->find_compute("sum"); double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with improper style hybrid + // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.improper_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); @@ -689,7 +689,7 @@ TEST(ImproperStyle, omp) id = lmp->modify->find_compute("sum"); energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); - // TODO: this is currently broken for USER-OMP with improper style hybrid + // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. if (test_config.improper_style.substr(0, 6) != "hybrid") EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index b8513237c5..f21ebbdb61 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -598,7 +598,7 @@ TEST(PairStyle, plain) TEST(PairStyle, omp) { - if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", @@ -632,7 +632,7 @@ TEST(PairStyle, omp) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for USER-OMP package + // relax error a bit for OPENMP package double epsilon = 5.0 * test_config.epsilon; // relax test precision when using pppm and single precision FFTs #if defined(FFT_SINGLE) diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml index f3cbb4604d..13e2e0a2c2 100644 --- a/unittest/force-styles/tests/kspace-msm.yaml +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -11,7 +11,7 @@ post_commands: ! | pair_modify compute no kspace_style msm 1.0e-4 kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml index 25892a4528..90b5999796 100644 --- a/unittest/force-styles/tests/kspace-msm_cg.yaml +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -15,7 +15,7 @@ post_commands: ! | pair_modify compute no kspace_style msm/cg 1.0e-4 kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/kspace-msm_nopbc.yaml b/unittest/force-styles/tests/kspace-msm_nopbc.yaml index ce5e3cd0e3..9c071e90eb 100644 --- a/unittest/force-styles/tests/kspace-msm_nopbc.yaml +++ b/unittest/force-styles/tests/kspace-msm_nopbc.yaml @@ -12,7 +12,7 @@ post_commands: ! | pair_modify compute no kspace_style msm 1.0e-4 kspace_modify cutoff/adjust yes - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: coul/msm 10.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml index c4c907a1e0..f664a72a21 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml @@ -12,7 +12,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml index 75f0f76a44..f25e04b008 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml @@ -12,7 +12,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml index 2a41370f62..db5131e253 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml @@ -13,7 +13,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: buck/coul/msm 8.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml index 8538187649..340ae4c9e6 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: buck/coul/msm 8.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml index 83b8550101..fa374d7b13 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml @@ -13,7 +13,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml index e07fd6e639..48fe4a1908 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml index b3884c3b11..04670511d0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml @@ -13,7 +13,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/charmm/coul/msm 10.0 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml index 0755c7e3a6..5f9053fbb8 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/charmm/coul/msm 10.0 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml index 2bb831e66b..a02cad3f1b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/cut/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml index ccb0da249f..3c9bf6e724 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/cut/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml index 4df3f42891..0a5043adca 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml @@ -13,7 +13,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/sdk/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml index 4f95ee2e34..eff2216f29 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml @@ -14,7 +14,7 @@ post_commands: ! | kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no - kspace_modify pressure/scalar no # required for USER-OMP with msm + kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol pair_style: lj/sdk/coul/msm 12.0 pair_coeff: ! | diff --git a/unittest/python/python-capabilities.py b/unittest/python/python-capabilities.py index 2ace093a7e..b3bc46afd3 100644 --- a/unittest/python/python-capabilities.py +++ b/unittest/python/python-capabilities.py @@ -133,12 +133,12 @@ class PythonCapabilities(unittest.TestCase): def test_accelerator_config(self): settings = self.lmp.accelerator_config - if self.cmake_cache['PKG_USER-OMP']: + if self.cmake_cache['PKG_OPENMP']: if self.cmake_cache['BUILD_OMP']: - self.assertIn('openmp',settings['USER-OMP']['api']) + self.assertIn('openmp',settings['OPENMP']['api']) else: - self.assertIn('serial',settings['USER-OMP']['api']) - self.assertIn('double',settings['USER-OMP']['precision']) + self.assertIn('serial',settings['OPENMP']['api']) + self.assertIn('double',settings['OPENMP']['precision']) if self.cmake_cache['PKG_USER-INTEL']: if 'LMP_INTEL_OFFLOAD' in self.cmake_cache.keys():