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Merge branch 'omp4-compat' into correct-kokkos-docs

This commit is contained in:
Axel Kohlmeyer 2020-04-12 01:44:47 -04:00
parent 15314e3c95 9cf6c72a9c
commit 8b1c6cb279
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GPG Key ID: D9B44E93BF0C375A
227 changed files with 655 additions and 406 deletions
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22
cmake/CMakeLists.txt
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@ -240,16 +240,7 @@ if(OpenMP_FOUND)
endif()
endif()
# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
# where we assume older GCC semantics. For the time being, we disable OpenMP by default
# for GCC 9.x and beyond. People may manually turn it on, but need to run the script
# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
option(BUILD_OMP "Build with OpenMP support" OFF)
else()
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
endif()
option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
if(BUILD_OMP)
find_package(OpenMP REQUIRED)
@ -257,6 +248,17 @@ if(BUILD_OMP)
if(NOT HAVE_OMP_H_INCLUDE)
message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
endif()
if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) OR
((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 9.99.9)) OR
((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 18.99.9))
)
# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4)
else()
target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3)
endif()
target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
endif()

10
cmake/README.md
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@ -264,6 +264,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
</dl>
</td>
</tr>
<tr>
<td><code>LAMMPS_OMP_COMPAT</code></td>
<td>Workaround for backwards-incompatible changes regarding predetermined sharing modes in OpenMP 4.x. A value of 3 or 4 should be used, reflecting the version of the OpenMP spec that is implemented by the compiler.</td>
<td>
<dl>
<dt><code>3</code> (default except for known OMP 4.0 compilers)</dt>
<dt><code>4</code></dt>
</dl>
</td>
</tr>
<tr>
<td><code>LAMMPS_MEMALIGN</code></td>
<td>controls the alignment of blocks of memory allocated by LAMMPS</td>

17
doc/src/Build_basics.rst
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@ -142,14 +142,15 @@ please refer to its documentation.
**OpenMP Compiler compatibility info**\ :
Some compilers do not fully support the ``default(none)`` directive
and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0
semantics, which are incompatible with the OpenMP 3.1 semantics used
in LAMMPS (for maximal compatibility with compiler versions in use).
In those case, all ``default(none)`` directives (which aid in detecting
incorrect and unwanted sharing) can be replaced with ``default(shared)``
while dropping all ``shared()`` directives. The script
'src/USER-OMP/hack_openmp_for_pgi_gcc9.sh' can be used to automate
this conversion.
and others (e.g. GCC version 9 and beyond, Clang version 10 and later)
may implement strict OpenMP 4.0 and later semantics, which are incompatible
with the OpenMP 3.1 semantics used in LAMMPS for maximal compatibility
with compiler versions in use. If compilation with OpenMP enabled fails
because of your compiler requiring strict OpenMP 4.0 semantic, you can
change the behavior by adding ``-D LAMMPS_OMP_COMPAT=4`` to the ``LMP_INC``
variable in your makefile, or add it to the command line while configuring
with CMake. CMake will detect the suitable setting for the GNU, Clang,
and Intel compilers.
----------

5
src/MPIIO/dump_atom_mpiio.cpp
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@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_atom_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -587,7 +588,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;
@ -677,7 +678,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_cfg_mpiio.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_cfg_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -365,7 +366,7 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_custom_mpiio.cpp
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@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_custom_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -612,7 +613,7 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/MPIIO/dump_xyz_mpiio.cpp
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@ -15,6 +15,7 @@
Contributing author: Paul Coffman (IBM)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dump_xyz_mpiio.h"
#include <cmath>
#include <cstdlib>
@ -350,7 +351,7 @@ int DumpXYZMPIIO::convert_string_omp(int n, double *mybuf)
mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char));
mpifh_buffer_line_per_thread[i][0] = '\0';
#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf)
{
int tid = omp_get_thread_num();
int m=0;

3
src/USER-DIFFRACTION/compute_saed.cpp
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@ -15,6 +15,7 @@
Contributing authors: Shawn Coleman & Douglas Spearot (Arkansas)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "compute_saed.h"
#include <mpi.h>
#include <cmath>
@ -418,7 +419,7 @@ void ComputeSAED::compute_vector()
double frac = 0.1;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
#endif
{
double *f = new double[ntypes]; // atomic structure factor by type

3
src/USER-DIFFRACTION/compute_xrd.cpp
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@ -16,6 +16,7 @@
Updated: 06/17/2015-2
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "compute_xrd.h"
#include <mpi.h>
#include <cmath>
@ -353,7 +354,7 @@ void ComputeXRD::compute_array()
double frac = 0.1;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(typelocal,xlocal,Fvec,m,frac,ASFXRD)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(typelocal,xlocal,Fvec,m,frac,ASFXRD)
#endif
{
double *f = new double[ntypes]; // atomic structure factor by type

3
src/USER-INTEL/angle_charmm_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "angle_charmm_intel.h"
@ -134,7 +135,7 @@ void AngleCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/angle_harmonic_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "angle_harmonic_intel.h"
@ -134,7 +135,7 @@ void AngleHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/bond_fene_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "bond_fene_intel.h"
@ -127,7 +128,7 @@ void BondFENEIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/bond_harmonic_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstdlib>
#include "bond_harmonic_intel.h"
@ -127,7 +128,7 @@ void BondHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

5
src/USER-INTEL/dihedral_charmm_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_charmm_intel.h"
@ -148,7 +149,7 @@ void DihedralCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)
@ -522,7 +523,7 @@ void DihedralCharmmIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)

3
src/USER-INTEL/dihedral_fourier_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_fourier_intel.h"
@ -127,7 +128,7 @@ void DihedralFourierIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/dihedral_harmonic_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_harmonic_intel.h"
@ -127,7 +128,7 @@ void DihedralHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/dihedral_opls_intel.cpp
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@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include "dihedral_opls_intel.h"
@ -131,7 +132,7 @@ void DihedralOPLSIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/fix_intel.cpp
View File

@ -16,6 +16,7 @@
Anupama Kurpad (Intel) - Host Affinitization
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_intel.h"
#include "comm.h"
#include "error.h"
@ -220,7 +221,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
comm->nthreads = nomp;
} else {
int nthreads;
#pragma omp parallel default(none) shared(nthreads)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads)
nthreads = omp_get_num_threads();
comm->nthreads = nthreads;
}

3
src/USER-INTEL/improper_cvff_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include <cstdlib>
@ -138,7 +139,7 @@ void ImproperCvffIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/improper_harmonic_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cmath>
#include <cstdlib>
@ -139,7 +140,7 @@ void ImproperHarmonicIntel::eval(const int vflag,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(f_start,f_stride,fc) \
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif

3
src/USER-INTEL/npair_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "comm.h"
#include "domain.h"
#include "timer.h"
@ -263,7 +264,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(overflow, nstencilp, binstart, binend)
#endif
{

31
src/USER-INTEL/pppm_disp_intel.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: William McDoniel (RWTH Aachen University)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cstdlib>
#include <cmath>
@ -729,7 +730,7 @@ void PPPMDispIntel::particle_map(double delx, double dely, double delz,
int flag = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr, delx, dely, delz, sft, p2g, nup, nlow, nxlo,\
nylo, nzlo, nxhi, nyhi, nzhi) reduction(+:flag) if(!_use_lrt)
#endif
@ -803,7 +804,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -909,7 +910,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -951,7 +952,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -1059,7 +1060,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -1234,7 +1235,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -1343,7 +1344,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> * /*buffers*/)
// reduce all the perthread_densities into global_density
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -1386,7 +1387,7 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1536,7 +1537,7 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1734,7 +1735,7 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -1881,7 +1882,7 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2078,7 +2079,7 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2312,7 +2313,7 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
FFT_SCALAR * _noalias const particle_ekz6 = this->particle_ekz6;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2603,7 +2604,7 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -2762,7 +2763,7 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /*buffers*/)
int nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{

11
src/USER-INTEL/pppm_intel.cpp
View File

@ -18,6 +18,7 @@
W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <mpi.h>
#include <cstdlib>
#include <cmath>
@ -372,7 +373,7 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) reduction(+:flag) if(!_use_lrt)
#endif
{
@ -446,7 +447,7 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
nthr = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, nlocal, global_density) if(!_use_lrt)
#endif
{
@ -549,7 +550,7 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
// reduce all the perthread_densities into global_density
if (nthr > 1) {
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nthr, global_density) if(!_use_lrt)
#endif
{
@ -598,7 +599,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{
@ -749,7 +750,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
#pragma omp parallel LMP_DEFAULT_NONE \
shared(nlocal, nthr) if(!_use_lrt)
#endif
{

8
src/USER-OMP/README
View File

@ -9,11 +9,3 @@ doc/Section_accelerate.html, sub-section 5.2
The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions.
--------------------------
This directory also contains a shell script:
hack_openmp_for_pgi.sh
which will convert OpenMP directives in src files
into a form compatible with the PGI compiler.

3
src/USER-OMP/angle_charmm_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_charmm_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCharmmOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_class2_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_delta_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_delta_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineDeltaOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_periodic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_periodic_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void AngleCosinePeriodicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_shift_exp_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_shift_exp_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineShiftExpOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_shift_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_shift_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineShiftOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_cosine_squared_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_cosine_squared_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleCosineSquaredOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_dipole_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_dipole_omp.h"
#include <cmath>
#include "atom.h"
@ -51,7 +52,7 @@ void AngleDipoleOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_fourier_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_fourier_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_fourier_simple_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_fourier_simple_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleFourierSimpleOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_harmonic_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_quartic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_quartic_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleQuarticOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_sdk_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_sdk_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void AngleSDKOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/angle_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "angle_table_omp.h"
#include <cmath>
#include "atom.h"
@ -47,7 +48,7 @@ void AngleTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->nanglelist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_class2_omp.h"
#include "atom.h"
#include "comm.h"
@ -47,7 +48,7 @@ void BondClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_fene_expand_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_fene_expand_omp.h"
#include "atom.h"
#include "comm.h"
@ -48,7 +49,7 @@ void BondFENEExpandOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_fene_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_fene_omp.h"
#include "atom.h"
#include "comm.h"
@ -48,7 +49,7 @@ void BondFENEOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_gromos_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_gromos_omp.h"
#include "atom.h"
#include "comm.h"
@ -44,7 +45,7 @@ void BondGromosOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_shift_cut_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_shift_cut_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicShiftCutOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_harmonic_shift_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_harmonic_shift_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondHarmonicShiftOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_morse_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_morse_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondMorseOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_nonlinear_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_nonlinear_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondNonlinearOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_quartic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_quartic_omp.h"
#include "atom.h"
#include "comm.h"
@ -52,7 +53,7 @@ void BondQuarticOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/bond_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "bond_table_omp.h"
#include "atom.h"
#include "comm.h"
@ -46,7 +47,7 @@ void BondTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->nbondlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_charmm_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_charmm_omp.h"
#include <cmath>
#include "atom.h"
@ -56,7 +57,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_class2_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_cosine_shift_exp_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralCosineShiftExpOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_fourier_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_fourier_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void DihedralFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_harmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_helix_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_helix_omp.h"
#include "atom.h"
@ -53,7 +54,7 @@ void DihedralHelixOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_multi_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_multi_harmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralMultiHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_nharmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_nharmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void DihedralNHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_opls_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_opls_omp.h"
#include "atom.h"
@ -51,7 +52,7 @@ void DihedralOPLSOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_quadratic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "dihedral_quadratic_omp.h"
#include "atom.h"
@ -51,7 +52,7 @@ void DihedralQuadraticOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/dihedral_table_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_table_omp.h"
#include <cmath>
#include "atom.h"
@ -113,7 +114,7 @@ void DihedralTableOMP::compute(int eflag, int vflag)
const int inum = neighbor->ndihedrallist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

7
src/USER-OMP/domain_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author : Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "accelerator_omp.h"
#include "atom.h"
@ -45,7 +46,7 @@ void DomainOMP::pbc()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
imageint idim,otherdims;
@ -143,7 +144,7 @@ void DomainOMP::lamda2x(int n)
const int num = n;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < num; i++) {
x[i].x = h[0]*x[i].x + h[5]*x[i].y + h[4]*x[i].z + boxlo[0];
@ -163,7 +164,7 @@ void DomainOMP::x2lamda(int n)
const int num = n;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < num; i++) {
double delta0 = x[i].x - boxlo[0];

5
src/USER-OMP/ewald_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "ewald_omp.h"
#include <mpi.h>
#include <cmath>
@ -104,7 +105,7 @@ void EwaldOMP::compute(int eflag, int vflag)
v0=v1=v2=v3=v4=v5=0.0;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5)
#endif
{
@ -234,7 +235,7 @@ void EwaldOMP::eik_dot_r()
const int nthreads = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
int i,ifrom,ito,k,l,m,n,ic,tid;

5
src/USER-OMP/fix_gravity_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_gravity_omp.h"
#include "atom.h"
#include "update.h"
@ -69,7 +70,7 @@ void FixGravityOMP::post_force(int /* vflag */)
if (rmass) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(-:grav)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -81,7 +82,7 @@ void FixGravityOMP::post_force(int /* vflag */)
}
} else {
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(-:grav)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

9
src/USER-OMP/fix_neigh_history_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_neigh_history_omp.h"
#include <cstring>
#include "my_page.h"
@ -73,7 +74,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
maxpartner = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -199,7 +200,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
for (int i = 0; i < nall_neigh; i++) npartner[i] = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -373,7 +374,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
maxpartner = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
@ -525,7 +526,7 @@ void FixNeighHistoryOMP::post_neighbor()
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{

9
src/USER-OMP/fix_nh_asphere_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cstring>
#include <cstdlib>
#include <cmath>
@ -82,7 +83,7 @@ void FixNHAsphereOMP::nve_v()
// merged with FixNHOMP instead of calling it for the COM update.
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -122,7 +123,7 @@ void FixNHAsphereOMP::nve_x()
// principal moments of inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -163,7 +164,7 @@ void FixNHAsphereOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -177,7 +178,7 @@ void FixNHAsphereOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

19
src/USER-OMP/fix_nh_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nh_omp.h"
#include <cmath>
#include "atom.h"
@ -57,7 +58,7 @@ void FixNHOMP::remap()
if (allremap) domain->x2lamda(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -207,7 +208,7 @@ void FixNHOMP::remap()
if (allremap) domain->lamda2x(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -235,7 +236,7 @@ void FixNHOMP::nh_v_press()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -253,7 +254,7 @@ void FixNHOMP::nh_v_press()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];
@ -289,7 +290,7 @@ void FixNHOMP::nve_v()
if (atom->rmass) {
const double * _noalias const rmass = atom->rmass;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -303,7 +304,7 @@ void FixNHOMP::nve_v()
const double *_noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -330,7 +331,7 @@ void FixNHOMP::nve_x()
// x update by full step only for atoms in group
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -352,7 +353,7 @@ void FixNHOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -363,7 +364,7 @@ void FixNHOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

7
src/USER-OMP/fix_nh_sphere_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nh_sphere_omp.h"
#include "atom.h"
#include "compute.h"
@ -85,7 +86,7 @@ void FixNHSphereOMP::nve_v()
// 4 cases depending on radius vs shape and rmass vs mass
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -115,7 +116,7 @@ void FixNHSphereOMP::nh_v_temp()
if (which == NOBIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -129,7 +130,7 @@ void FixNHSphereOMP::nh_v_temp()
}
} else if (which == BIAS) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double buf[3];

9
src/USER-OMP/fix_nve_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nve_omp.h"
#include "atom.h"
@ -41,7 +42,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */)
if (atom->rmass) {
const double * const rmass = atom->rmass;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -58,7 +59,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */)
const double * const mass = atom->mass;
const int * const type = atom->type;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -87,7 +88,7 @@ void FixNVEOMP::final_integrate()
if (atom->rmass) {
const double * const rmass = atom->rmass;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -101,7 +102,7 @@ void FixNVEOMP::final_integrate()
const double * const mass = atom->mass;
const int * const type = atom->type;
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

9
src/USER-OMP/fix_nve_sphere_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nve_sphere_omp.h"
#include <cmath>
#include "atom.h"
@ -49,7 +50,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
// update v,x,omega for all particles
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -76,7 +77,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
double * const * const mu = atom->mu;
if (dlm == NODLM) {
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++) {
double g0,g1,g2,msq,scale;
@ -95,7 +96,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
}
} else {
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
// Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme
for (int i = 0; i < nlocal; i++) {
@ -223,7 +224,7 @@ void FixNVESphereOMP::final_integrate()
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for default(none)
#pragma omp parallel for LMP_DEFAULT_NONE
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {

3
src/USER-OMP/fix_nvt_sllod_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_nvt_sllod_omp.h"
#include <cstring>
#include "math_extra.h"
@ -114,7 +115,7 @@ void FixNVTSllodOMP::nh_v_temp()
MathExtra::multiply_shape_shape(domain->h_rate,domain->h_inv,h_two);
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(h_two) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(h_two) schedule(static)
#endif
for (int i = 0; i < nlocal; i++) {
double vdelu0,vdelu1,vdelu2,buf[3];

9
src/USER-OMP/fix_omp.cpp
View File

@ -16,6 +16,7 @@
OpenMP based threading support for LAMMPS
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
@ -70,7 +71,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
if (narg > 3) {
#if defined(_OPENMP)
if (strcmp(arg[3],"0") == 0)
#pragma omp parallel default(none) shared(nthreads)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads)
nthreads = omp_get_num_threads();
else
nthreads = force->inumeric(FLERR,arg[3]);
@ -134,7 +135,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
thr = new ThrData *[nthreads];
_nthr = nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(lmp)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(lmp)
#endif
{
const int tid = get_tid();
@ -186,7 +187,7 @@ void FixOMP::init()
thr = new ThrData *[nthreads];
_nthr = nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
const int tid = get_tid();
@ -350,7 +351,7 @@ void FixOMP::pre_force(int)
double *drho = atom->drho;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(f,torque,erforce,de,drho)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(f,torque,erforce,de,drho)
#endif
{
const int tid = get_tid();

23
src/USER-OMP/fix_rigid_nh_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_nh_omp.h"
#include <mpi.h>
#include <cstring>
@ -89,7 +90,7 @@ void FixRigidNHOMP::initial_integrate(int vflag)
double akt=0.0, akr=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double mbody[3],tbody[3],fquat[4];
@ -250,7 +251,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -289,7 +290,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -330,7 +331,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
memset(&sum[0][0],0,6*nbody*sizeof(double));
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -373,7 +374,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(ibody) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
@ -388,7 +389,7 @@ void FixRigidNHOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(ibody) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] += gvec[0]*masstotal[ibody];
@ -433,7 +434,7 @@ void FixRigidNHOMP::final_integrate()
const double dtf2 = dtf * 2.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double mbody[3],tbody[3],fquat[4];
@ -554,7 +555,7 @@ void FixRigidNHOMP::remap()
if (allremap) domain->x2lamda(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -586,7 +587,7 @@ void FixRigidNHOMP::remap()
if (allremap) domain->lamda2x(nlocal);
else {
#if defined (_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
@ -631,7 +632,7 @@ void FixRigidNHOMP::set_xv_thr()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -832,7 +833,7 @@ void FixRigidNHOMP::set_v_thr()
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];

19
src/USER-OMP/fix_rigid_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_omp.h"
#include <mpi.h>
#include <cmath>
@ -47,7 +48,7 @@ typedef struct { double x,y,z; } dbl3_t;
void FixRigidOMP::initial_integrate(int vflag)
{
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
@ -120,7 +121,7 @@ void FixRigidOMP::compute_forces_and_torques()
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -158,7 +159,7 @@ void FixRigidOMP::compute_forces_and_torques()
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
#if defined(_OPENMP)
#pragma omp parallel for default(none) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -199,7 +200,7 @@ void FixRigidOMP::compute_forces_and_torques()
memset(&sum[0][0],0,6*nbody*sizeof(double));
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -246,7 +247,7 @@ void FixRigidOMP::compute_forces_and_torques()
// fflag,tflag = 0 for some dimensions in 2d
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
@ -261,7 +262,7 @@ void FixRigidOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] += gvec[0]*masstotal[ibody];
@ -280,7 +281,7 @@ void FixRigidOMP::final_integrate()
// update vcm and angmom
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
@ -346,7 +347,7 @@ void FixRigidOMP::set_xv_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
@ -546,7 +547,7 @@ void FixRigidOMP::set_v_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];

17
src/USER-OMP/fix_rigid_small_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "fix_rigid_small_omp.h"
#include <cmath>
#include "atom.h"
@ -46,7 +47,7 @@ void FixRigidSmallOMP::initial_integrate(int vflag)
{
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
@ -117,7 +118,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
const int nthreads=comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body+nghost_body; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -132,7 +133,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
// and then each thread only processes some bodies.
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel LMP_DEFAULT_NONE
#endif
{
#if defined(_OPENMP)
@ -183,7 +184,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
if (langflag) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -201,7 +202,7 @@ void FixRigidSmallOMP::compute_forces_and_torques()
if (id_gravity) {
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nbody; ibody++) {
double * _noalias const fcm = body[ibody].fcm;
@ -222,7 +223,7 @@ void FixRigidSmallOMP::final_integrate()
// update vcm and angmom, recompute omega
#if defined(_OPENMP)
#pragma omp parallel for default(none) schedule(static)
#pragma omp parallel for LMP_DEFAULT_NONE schedule(static)
#endif
for (int ibody = 0; ibody < nlocal_body; ibody++) {
Body &b = body[ibody];
@ -294,7 +295,7 @@ void FixRigidSmallOMP::set_xv_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = atom2body[i];
@ -489,7 +490,7 @@ void FixRigidSmallOMP::set_v_thr()
const int nlocal = atom->nlocal;
#if defined(_OPENMP)
#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5)
#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = atom2body[i];

12
src/USER-OMP/hack_openmp_for_pgi_gcc9.sh
View File

@ -1,12 +0,0 @@
#!/bin/sh
# convert default(none) directives for OpenMP pragmas to default(shared) and remove shared() directive
# this allows compiling OpenMP pragmas in LAMMPS with compilers that don't support default(none) properly
# or require backward incompatible OpenMP 4 and OpenMP 5 semantics
for f in *.h *.cpp
do \
sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \
-e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \
-i.bak $f
done

3
src/USER-OMP/improper_class2_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_class2_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperClass2OMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_cossq_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_cossq_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperCossqOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_cvff_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_cvff_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperCvffOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_fourier_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_fourier_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperFourierOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_harmonic_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_harmonic_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperHarmonicOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_ring_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "improper_ring_omp.h"
#include <cmath>
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperRingOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/improper_umbrella_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include "improper_umbrella_omp.h"
#include "atom.h"
@ -50,7 +51,7 @@ void ImproperUmbrellaOMP::compute(int eflag, int vflag)
const int inum = neighbor->nimproperlist;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;

3
src/USER-OMP/msm_cg_omp.cpp
View File

@ -16,6 +16,7 @@
Original MSM class by: Paul Crozier, Stan Moore, Stephen Bond, (all SNL)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "msm_cg_omp.h"
#include <mpi.h>
#include <cmath>
@ -310,7 +311,7 @@ void MSMCGOMP::compute(int eflag, int vflag)
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
#if defined(_OPENMP)

5
src/USER-OMP/msm_omp.cpp
View File

@ -15,6 +15,7 @@
Contributing authors: Axel Kohlmeyer (Temple U), Stan Moore (SNL)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "msm_omp.h"
#include <cstring>
#include "comm.h"
@ -52,7 +53,7 @@ void MSMOMP::compute(int eflag, int vflag)
MSM::compute(eflag,vflag);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
#if defined(_OPENMP)
@ -158,7 +159,7 @@ void MSMOMP::direct_eval(const int nn)
const int n=nn;
#if defined(_OPENMP)
#pragma omp parallel default(none) reduction(+:v0,v1,v2,v3,v4,v5,emsm)
#pragma omp parallel LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5,emsm)
#endif
{
double esum,v0sum,v1sum,v2sum,v3sum,v4sum,v5sum;

3
src/USER-OMP/npair_full_bin_atomonly_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_bin_atomonly_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -36,7 +37,7 @@ void NPairFullBinAtomonlyOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_full_bin_ghost_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_bin_ghost_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -42,7 +43,7 @@ void NPairFullBinGhostOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nall);

3
src/USER-OMP/npair_full_bin_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_bin_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -40,7 +41,7 @@ void NPairFullBinOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_full_multi_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_multi_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -41,7 +42,7 @@ void NPairFullMultiOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_full_nsq_ghost_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_nsq_ghost_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -42,7 +43,7 @@ void NPairFullNsqGhostOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nall);

3
src/USER-OMP/npair_full_nsq_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_full_nsq_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -42,7 +43,7 @@ void NPairFullNsqOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_bin_atomonly_newton_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -37,7 +38,7 @@ void NPairHalfBinAtomonlyNewtonOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_bin_newtoff_ghost_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -46,7 +47,7 @@ void NPairHalfBinNewtoffGhostOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nall);

3
src/USER-OMP/npair_half_bin_newtoff_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_bin_newtoff_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -42,7 +43,7 @@ void NPairHalfBinNewtoffOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_bin_newton_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_bin_newton_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -41,7 +42,7 @@ void NPairHalfBinNewtonOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_bin_newton_tri_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_bin_newton_tri_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -41,7 +42,7 @@ void NPairHalfBinNewtonTriOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_multi_newtoff_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_multi_newtoff_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -43,7 +44,7 @@ void NPairHalfMultiNewtoffOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_multi_newton_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_multi_newton_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -42,7 +43,7 @@ void NPairHalfMultiNewtonOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_multi_newton_tri_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -43,7 +44,7 @@ void NPairHalfMultiNewtonTriOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nlocal);

3
src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "npair_half_nsq_newtoff_ghost_omp.h"
#include "npair_omp.h"
#include "neigh_list.h"
@ -47,7 +48,7 @@ void NPairHalfNsqNewtoffGhostOmp::build(NeighList *list)
NPAIR_OMP_INIT;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
#endif
NPAIR_OMP_SETUP(nall);

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