Hello…I was wondering if lammps can be run with Intel arc a750 GPU acceleration ? I have a processor Ryzen 5 5600. Thanks…
Don’t really have this GPU myself, but I think your best bet is the GPU package in OpenCL mode and full single precision (as far as I know, at least old models of Intel Arc has no double precision support). But to be honest, at this step I doubt much speed up can be gained with this setup, and even if it does, I am not sure if it is worthy to trade the reduced precision for that…
Wait. This has been merged Add support for single precision (FP32) and mixed precision to KOKKOS… by stanmoore1 · Pull Request #4608 · lammps/lammps · GitHub. So if your simulation is fully supported by kokkos then the situation may be better in the future. But I am still not sure about the precision loss.
1 Like
Yes, it should be usable with both the GPU package (via OpenCL) and the KOKKOS package (via SYCL), if you download the latest development sources via git.
But I agree with @initialize, the fact that the hardware does not have any double precision support is a serious restriction. Since the KOKKOS support for single precision is very new, having a single precision-only hardware could have some challenges. I recall that running an Intel Xe generation GPU (embedded in an Intel CPU on a laptop) took some effort to detect and remove a few unintentional uses of double precision math (which leads to the GPU kernels crashing).
That said, the specs for your GPU make it quite capable. Intel Xe - Wikipedia
1 Like
Thanks for your reply, I tried to build lammps by running this command
cmake -D Kokkos_ARCH_ZEN3=yes -D Kokkos_ARCH_INTEL_XEHP=yes -D Kokkos_ENABLE_SYCL=yes -D Kokkos_ENABLE_OPENMP=yes -D FFT_KOKKOS=MKL_GPU -D PKG_MANYBODY=yes -D PKG_KOKKOS=yes -D Kokkos_ENABLE_SERIAL=yes -D CMAKE_CXX_COMPILER=icpx -D CMAKE_C_COMPILER=icx -D MPI_CXX_COMPILER=mpicxx -D FFT_KOKKOS=MKL_GPU …/cmake
cmake -C …/cmake/presets/basic.cmake …/cmake
loading initial cache file …/cmake/presets/basic.cmake
but when i try to build it i get this…
cmake --build .
[ 1%] Building CXX object lib/kokkos/simd/src/CMakeFiles/kokkossimd.dir/Kokkos_SIMD_dummy.cpp.o
[ 1%] Linking CXX static library libkokkossimd.a
[ 1%] Built target kokkossimd
– Git Directory: /home/pilgrim/lammps/lammps-22Jul2025/.git
– Generating lmpgitversion.h…
[ 1%] Built target gitversion
[ 1%] Generating includes/lammps/angle.h
[ 1%] Built target angle.h
[ 1%] Generating includes/lammps/atom.h
[ 1%] Built target atom.h
[ 1%] Generating includes/lammps/bond.h
[ 1%] Built target bond.h
[ 2%] Generating includes/lammps/citeme.h
[ 2%] Built target citeme.h
[ 2%] Generating includes/lammps/comm.h
[ 2%] Built target comm.h
[ 2%] Generating includes/lammps/command.h
[ 2%] Built target command.h
[ 2%] Generating includes/lammps/compute.h
[ 2%] Built target compute.h
[ 2%] Generating includes/lammps/dihedral.h
[ 2%] Built target dihedral.h
[ 2%] Generating includes/lammps/domain.h
[ 2%] Built target domain.h
[ 2%] Generating includes/lammps/error.h
[ 2%] Built target error.h
[ 3%] Generating includes/lammps/exceptions.h
[ 3%] Built target exceptions.h
[ 3%] Generating includes/lammps/fix.h
[ 3%] Built target fix.h
[ 4%] Generating includes/lammps/force.h
[ 4%] Built target force.h
[ 4%] Generating includes/lammps/group.h
[ 4%] Built target group.h
[ 4%] Generating includes/lammps/improper.h
[ 4%] Built target improper.h
[ 4%] Generating includes/lammps/input.h
[ 4%] Built target input.h
[ 4%] Generating includes/lammps/info.h
[ 4%] Built target info.h
[ 4%] Generating includes/lammps/kspace.h
[ 4%] Built target kspace.h
[ 5%] Generating includes/lammps/lammps.h
[ 5%] Built target lammps.h
[ 5%] Generating includes/lammps/lattice.h
[ 5%] Built target lattice.h
[ 5%] Generating includes/lammps/library.h
[ 5%] Built target library.h
[ 5%] Generating includes/lammps/lmppython.h
[ 5%] Built target lmppython.h
[ 5%] Generating includes/lammps/lmptype.h
[ 5%] Built target lmptype.h
[ 6%] Generating includes/lammps/memory.h
[ 6%] Built target memory.h
[ 6%] Generating includes/lammps/modify.h
[ 6%] Built target modify.h
[ 6%] Generating includes/lammps/neighbor.h
[ 6%] Built target neighbor.h
[ 6%] Generating includes/lammps/neigh_list.h
[ 6%] Built target neigh_list.h
[ 6%] Generating includes/lammps/output.h
[ 6%] Built target output.h
[ 6%] Generating includes/lammps/pair.h
[ 6%] Built target pair.h
[ 6%] Generating includes/lammps/platform.h
[ 6%] Built target platform.h
[ 7%] Generating includes/lammps/pointers.h
[ 7%] Built target pointers.h
[ 7%] Generating includes/lammps/region.h
[ 7%] Built target region.h
[ 7%] Generating includes/lammps/timer.h
[ 7%] Built target timer.h
[ 7%] Generating includes/lammps/universe.h
[ 7%] Built target universe.h
[ 7%] Generating includes/lammps/update.h
[ 7%] Built target update.h
[ 7%] Generating includes/lammps/utils.h
[ 7%] Built target utils.h
[ 8%] Generating includes/lammps/variable.h
[ 8%] Built target variable.h
[ 8%] Generating includes/lammps/fmt/core.h
[ 8%] Built target fmt_core.h
[ 8%] Generating includes/lammps/fmt/format.h
[ 8%] Built target fmt_format.h
[ 8%] Building CXX object lib/kokkos/core/src/CMakeFiles/kokkoscore.dir/impl/Kokkos_Abort.cpp.o
Could not determine device target: 12.50.4.
Error: Cannot get HW Info for device 12.50.4.
Invalid device error, trying to fallback to former ocloc libocloc_legacy1.so
Couldn’t load former ocloc libocloc_legacy1.so
Command was: /usr/bin/ocloc -output /tmp/Kokkos_Abort-f70877-eaacea.out -file /tmp/icpx-0bb141f6e0/Kokkos_Abort-df2639-df7ff2.spv -output_no_suffix -spirv_input -options “-g” -device 12.50.4
llvm-foreach:
icpx: error: gen compiler command failed with exit code 223 (use -v to see invocation)
Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)
Target: x86_64-unknown-linux-gnu
Thread model: posix
InstalledDir: /opt/intel/oneapi/compiler/2025.2/bin/compiler
Configuration file: /opt/intel/oneapi/compiler/2025.2/bin/compiler/…/icpx.cfg
icpx: note: diagnostic msg: Error generating preprocessed source(s).
gmake[2]: *** [lib/kokkos/core/src/CMakeFiles/kokkoscore.dir/build.make:79: lib/kokkos/core/src/CMakeFiles/kokkoscore.dir/impl/Kokkos_Abort.cpp.o] Error 1
gmake[1]: *** [CMakeFiles/Makefile2:3011: lib/kokkos/core/src/CMakeFiles/kokkoscore.dir/all] Error 2
gmake: *** [Makefile:136: all] Error 2
Can you show me the build code of lammps for my arc a 750 gpu. I am not able to get along with this. Already I have spent 3 days with no luck! Please show me how i can build with OpenCL mode or KOKKOS package via SYCL. I am quit new to this so I don’t really understand them deeply…
Thanks , Please show me the cmake code that I can use to build with any of those packages
The information is all in the LAMMPS manual.
Since you seem inexperienced in software development for GPU, I would recommend against even trying to use KOKKOS. You obviously didn’t even set it to compile in (full) single precision mode and likely the GPU architecture is not set correctly for your GPU.
This kind of error is not a LAMMPS error, but a compiler error and likely is an indication that either the compiler is not compatible with your hardware or that the settings are for the wrong GPU architecture. This is not surprising, since the Kokkos developers primarily test with data center GPUs and not consumer GPUs.
I would thus recommend to compile with the GPU package for OpenCL and with single precision. To make this work, you need a proper and properly configured installation of the OpenCL runtime compatible with your GPU. After compilation you can check whether this is the case by running the ocl_get_devices tool in the build folder. It will list all detected platforms (or none).
1 Like
I built it using opencl package and it went succesful. Here is cmake include code
cmake -D GPU_API=opencl -D GPU_PREC=single -D GPU_ARCH=INTEL_XEHP -C …/cmake/presets/basic.cmake …/cmake/
loading initial cache file …/cmake/presets/basic.cmake
CMake Deprecation Warning at CMakeLists.txt:22 (cmake_policy):
The OLD behavior for policy CMP0109 will be removed from a future version
of CMake.
The cmake-policies(7) manual explains that the OLD behaviors of all
policies are deprecated and that a policy should be set to OLD only under
specific short-term circumstances. Projects should be ported to the NEW
behavior and not rely on setting a policy to OLD.
– The CXX compiler identification is GNU 13.3.0
– The C compiler identification is GNU 13.3.0
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Check for working CXX compiler: /usr/bin/c++ - skipped
– Detecting CXX compile features
– Detecting CXX compile features - done
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Check for working C compiler: /usr/bin/cc - skipped
– Detecting C compile features
– Detecting C compile features - done
– Found Git: /usr/bin/git (found version “2.43.0”)
– Appending /opt/intel/oneapi/2025.2/lib to CMAKE_LIBRARY_PATH: /opt/intel/oneapi/2025.2/lib
– Running check for auto-generated files from make-based build system
– Found MPI_CXX: /opt/intel/oneapi/2025.2/lib/libmpicxx.so (found version “4.1”)
– Found MPI: TRUE (found version “4.1”) found components: CXX
– Looking for C++ include omp.h
– Looking for C++ include omp.h - found
– Found OpenMP_CXX: -fopenmp (found version “4.5”)
– Found OpenMP: TRUE (found version “4.5”) found components: CXX
– Found PNG: /usr/lib/x86_64-linux-gnu/libpng.so (found version “1.6.43”)
– Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version “1.3”)
– Found GZIP: /usr/bin/gzip
– Found FFMPEG: /usr/bin/ffmpeg
– Found PkgConfig: /usr/bin/pkg-config (found version “1.8.1”)
– Checking for module ‘fftw3’
– Found fftw3, version 3.3.10
– Found FFTW3: /usr/lib/x86_64-linux-gnu/libfftw3.so
– Looking for C++ include cmath
– Looking for C++ include cmath - found
– Generating style headers…
– Generating package headers…
– Generating lmpinstalledpkgs.h…
– Found Python3: /usr/bin/python3 (found version “3.12.3”) found components: Interpreter
– The following tools and libraries have been found and configured:
- Git
- MPI
- OpenMP
- PNG
- ZLIB
- PkgConfig
- FFTW3
- Python3
– <<< Build configuration >>>
LAMMPS Version: 2025.7.22.1
Operating System: Linux Ubuntu" 24.04
CMake Version: 3.28.3
Build type: RelWithDebInfo
Install path: /home//.local
Generator: Unix Makefiles using /usr/bin/gmake
– Enabled packages: KSPACE;MANYBODY;MOLECULE;RIGID
– <<< Compilers and Flags: >>>
– C++ Compiler: /usr/bin/c++
Type: GNU
Version: 13.3.0
C++ Standard: 17
C++ Flags: -O2 -g -DNDEBUG
Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG;FFT_FFTW3;FFT_FFTW_THREADS
– C compiler: /usr/bin/cc
Type: GNU
Version: 13.3.0
C Flags: -O2 -g -DNDEBUG
– <<< Linker flags: >>>
– Executable name: lmp
– Static library flags:
– <<< MPI flags >>>
– MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
– MPI includes: /opt/intel/oneapi/2025.2/include
– MPI libraries: /opt/intel/oneapi/2025.2/lib/libmpicxx.so;/opt/intel/oneapi/2025.2/lib/libmpi.so;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libdl.a;
– <<< FFT settings >>>
– Primary FFT lib: FFTW3
– Using double precision FFTs
– Using threaded FFTs
– Using builtin distributed FFT algorithms
– Configuring done (2.2s)
– Generating done (0.1s)
– Build files have been written to: /media/*/lammps/lammps-22Jul2025/build
but I didn’t find any ocl_get_devices in build folder.
ls
CMakeCache.txt CMakeFiles cmake_install.cmake etc includes liblammps.a lmp Makefile styles
I installed opencl runtime from intel website and configured it (at least I think).
Did I build and configure currectly?
You did not enable the GPU package.
Where is this setting documented??
Besides, for OpenCL it has no meaning anyway, since the GPU architecture is only detected at runtime by the OpenCL libraries.
I found it from here
https://docs.lammps.org/Build_extras.html#kokkos-package
and it mentioned to include in here
https://docs.lammps.org/Build_extras.html#gpu-package
But that is for the KOKKOS package and the -D Kokkos_ARCH_GPUARCH= setting.
Besides, your GPU is not of the Xe-HP architecture since that is for data center GPU with double precision floating point and your GPU has no double precision support at all.
But there is no mention of this specific GPU architecture. That would matter only for compiling the GPU package with CUDA (Nvidia) or HIP (AMD). For OpenCL setting the GPU architecture is meaningless, since that is determined at runtime.
You have to read the documentation more carefully. You cannot just use settings at random. You can only use settings for CMake variables that are documented.
cmake -D GPU_API=opencl -D GPU_PREC=single -D GPU_ARCH=INTEL_XEHP -D PKG_GPU=yes -C …/cmake/presets/basic.cmake …/cmake/
loading initial cache file …/cmake/presets/basic.cmake
CMake Deprecation Warning at CMakeLists.txt:22 (cmake_policy):
The OLD behavior for policy CMP0109 will be removed from a future version
of CMake.
The cmake-policies(7) manual explains that the OLD behaviors of all
policies are deprecated and that a policy should be set to OLD only under
specific short-term circumstances. Projects should be ported to the NEW
behavior and not rely on setting a policy to OLD.
– The CXX compiler identification is GNU 13.3.0
– The C compiler identification is GNU 13.3.0
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Check for working CXX compiler: /usr/bin/c++ - skipped
– Detecting CXX compile features
– Detecting CXX compile features - done
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Check for working C compiler: /usr/bin/cc - skipped
– Detecting C compile features
– Detecting C compile features - done
– Found Git: /usr/bin/git (found version “2.43.0”)
– Appending /opt/intel/oneapi/2025.2/lib to CMAKE_LIBRARY_PATH: /opt/intel/oneapi/2025.2/lib
– Running check for auto-generated files from make-based build system
– Found MPI_CXX: /opt/intel/oneapi/2025.2/lib/libmpicxx.so (found version “4.1”)
– Found MPI: TRUE (found version “4.1”) found components: CXX
– Looking for C++ include omp.h
– Looking for C++ include omp.h - found
– Found OpenMP_CXX: -fopenmp (found version “4.5”)
– Found OpenMP: TRUE (found version “4.5”) found components: CXX
– Found PNG: /usr/lib/x86_64-linux-gnu/libpng.so (found version “1.6.43”)
– Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version “1.3”)
– Found GZIP: /usr/bin/gzip
– Found FFMPEG: /usr/bin/ffmpeg
– Found PkgConfig: /usr/bin/pkg-config (found version “1.8.1”)
– Checking for module ‘fftw3’
– Found fftw3, version 3.3.10
– Found FFTW3: /usr/lib/x86_64-linux-gnu/libfftw3.so
– Looking for C++ include cmath
– Looking for C++ include cmath - found
– Downloading and building OpenCL loader library
– Downloading https://download.lammps.org/thirdparty/opencl-loader-2024.05.09.tar.gz
– [download 11% complete]
– [download 23% complete]
– [download 34% complete]
– [download 46% complete]
– [download 57% complete]
– [download 69% complete]
– [download 80% complete]
– [download 92% complete]
– [download 100% complete]
– Unpacking and configuring opencl-loader-2024.05.09.tar.gz
– Performing Test CMAKE_HAVE_LIBC_PTHREAD
– Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
– Found Threads: TRUE
– Looking for secure_getenv
– Looking for secure_getenv - found
– Looking for __secure_getenv
– Looking for __secure_getenv - not found
– Defining OpenCL::Headers through OPENCL_ICD_LOADER_HEADERS_DIR
– Found OpenMP_CXX: -fopenmp (found version “4.5”)
– Generating style headers…
– Generating package headers…
– Generating lmpinstalledpkgs.h…
– Found Python3: /usr/bin/python3 (found version “3.12.3”) found components: Interpreter
– The following tools and libraries have been found and configured:
- Git
- MPI
- PNG
- ZLIB
- PkgConfig
- FFTW3
- Threads
- OpenMP
- Python3
– <<< Build configuration >>>
LAMMPS Version: 2025.7.22.1
Operating System: Linux Ubuntu" 24.04
CMake Version: 3.28.3
Build type: RelWithDebInfo
Install path: /home/*/.local
Generator: Unix Makefiles using /usr/bin/gmake
– Enabled packages: GPU;KSPACE;MANYBODY;MOLECULE;RIGID
– <<< Compilers and Flags: >>>
– C++ Compiler: /usr/bin/c++
Type: GNU
Version: 13.3.0
C++ Standard: 17
C++ Flags: -O2 -g -DNDEBUG
Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG;FFT_FFTW3;FFT_FFTW_THREADS;LMP_GPU
– C compiler: /usr/bin/cc
Type: GNU
Version: 13.3.0
C Flags: -O2 -g -DNDEBUG
– <<< Linker flags: >>>
– Executable name: lmp
– Static library flags:
– <<< MPI flags >>>
– MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
– MPI includes: /opt/intel/oneapi/2025.2/include
– MPI libraries: /opt/intel/oneapi/2025.2/lib/libmpicxx.so;/opt/intel/oneapi/2025.2/lib/libmpi.so;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libdl.a;
– <<< GPU package settings >>>
– GPU API: OPENCL
– GPU precision: SINGLE
– <<< FFT settings >>>
– Primary FFT lib: FFTW3
– Using double precision FFTs
– Using threaded FFTs
– Using builtin distributed FFT algorithms
– Configuring done (10.0s)
– Generating done (0.1s)
– Build files have been written to: /media//lammps/lammps-22Jul2025/build
Now it failed building
cmake --build .
[ 0%] Building C object _deps/opencl_loader-build/CMakeFiles/OpenCL.dir/loader/icd.c.o
[ 0%] Building C object _deps/opencl_loader-build/CMakeFiles/OpenCL.dir/loader/icd_dispatch.c.o
[ 0%] Building C object _deps/opencl_loader-build/CMakeFiles/OpenCL.dir/loader/icd_dispatch_generated.c.o
[ 0%] Building C object _deps/opencl_loader-build/CMakeFiles/OpenCL.dir/loader/linux/icd_linux.c.o
[ 0%] Building C object _deps/opencl_loader-build/CMakeFiles/OpenCL.dir/loader/linux/icd_linux_envvars.c.o
[ 0%] Linking C static library libOpenCL.a
[ 0%] Built target OpenCL
[ 0%] Generating /media//lammps/lammps-22Jul2025/build/gpu/zbl_cl.h…
CMake Error at /media//lammps/lammps-22Jul2025/cmake/Modules/OpenCLUtils.cmake:6 (file):
file failed to open for reading (No such file or directory):
/media/**
Call Stack (most recent call first):
/media/**/lammps/lammps-22Jul2025/cmake/Modules/GenerateOpenCLHeader.cmake:3 (WriteOpenCLHeader)
gmake[2]: *** [CMakeFiles/gpu.dir/build.make:460: gpu/zbl_cl.h] Error 1
gmake[2]: *** Deleting file ‘gpu/zbl_cl.h’
gmake[1]: *** [CMakeFiles/Makefile2:246: CMakeFiles/gpu.dir/all] Error 2
gmake: *** [Makefile:136: all] Error 2
So I should’t include any architechture.
-D GPU_ARCH=INTEL_XEHP
I should omit it. right?
Is that the complete CMake command? There is an error since ‘…’ is not a valid path.
Since you have a modern CMake version, you can simplify the command to something like:
cmake -S cmake -B build-opencl -C cmake/presets/basic.cmake -C cmake/presets/gcc.cmake -D PKG_GPU=yes -D GPU_API=opencl -D GPU_PREC=single
cmake --build build-opencl
This is very unusual. Are you by chance compiling on WSL?
It makes no difference.
no. I am just hiding my directory. Here is the error -
CMake Error at /media/***/Linux Backup/lammps/lammps-22Jul2025/cmake/Modules/OpenCLUtils.cmake:6 (file):
file failed to open for reading (No such file or directory):
/media/***/Linux
Call Stack (most recent call first):
/media/***/Linux Backup/lammps/lammps-22Jul2025/cmake/Modules/GenerateOpenCLHeader.cmake:3 (WriteOpenCLHeader)
Oh sh** directory should not have any space while building.
right?
No sane person puts blanks in path names, since many tools break if you do or require extra precautions and quoting. They are a developer’s nightmare.
I think it worked. It generated ocl_get_devices
./ocl_get_devices
Found 2 platform(s).
Platform 0:
Device 0: "AMD Ryzen 5 5600 6-Core Processor "
Type of device: CPU
Supported OpenCL Version: 3.0
Is a subdevice: No
Double precision support: Yes
Total amount of global memory: 15.5265 GB
Number of compute units/multiprocessors: 12
Total amount of constant memory: 131072 bytes
Total amount of local/shared memory per block: 262144 bytes
Maximum group size (# of threads per block) 8192
Maximum item sizes (# threads for each dim) 8192 x 8192 x 8192
Clock rate: 0 GHz
ECC support: No
Device fission into equal partitions: Yes
Device fission by counts: Yes
Device fission by affinity: No
Maximum subdevices from fission: 12
Shared memory system: Yes
Subgroup support: Yes
Shuffle support: Yes
Platform 1:
Device 0: “Intel(R) Arc™ A750 Graphics”
Type of device: GPU
Supported OpenCL Version: 3.0
Is a subdevice: No
Double precision support: No
Total amount of global memory: 7.54062 GB
Number of compute units/multiprocessors: 448
Total amount of constant memory: 4048340992 bytes
Total amount of local/shared memory per block: 65536 bytes
Maximum group size (# of threads per block) 1024
Maximum item sizes (# threads for each dim) 1024 x 1024 x 1024
Clock rate: 2.4 GHz
ECC support: No
Device fission into equal partitions: No
Device fission by counts: No
Device fission by affinity: No
Maximum subdevices from fission: 0
Shared memory system: No
Subgroup support: Yes
Shuffle support: Yes
Did it build successfully ?
I ran an example code
./lmp -sf gpu -pk gpu 1 -in ./atm/in.atm
LAMMPS (22 Jul 2025 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 1.8325207 1.8325207 1.8325207
Created orthogonal box = (0 0 0) to (18.325207 18.325207 18.325207)
1 by 1 by 1 MPI processor grid
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (18.325207 18.325207 18.325207)
create_atoms CPU = 0.004 seconds
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086
- ATM package: doi:10.1063/1.4704930
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
- Using acceleration for lj/cut:
- with 1 proc(s) per device.
- with 1 thread(s) per proc.
- with OpenCL Parameters for: INTEL_GPU (500)
- Horizontal vector operations: ENABLED
- Shared memory system: No
Platform: Intel(R) Corporation Intel(R) OpenCL Graphics OpenCL 3.0
Device 0: Intel(R) Arc™ A750 Graphics, 448 CUs, 7.5 GB, 2.4 GHZ (Single Precision)
Initializing Device and compiling on process 0…Done.
Initializing Device 0 on core 0…Done.
ERROR: Must not use GPU neighbor lists with hybrid pair style (src/GPU/fix_gpu.cpp:279)
Last input line: run 25