From 147b58d8194f520320fb54ed70e53889cffda183 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <12963281+gao-wenyao123@user.noreply.gitee.com> Date: Tue, 1 Jul 2025 16:15:38 +0800 Subject: [PATCH 1/5] lammps.airebo.openmp.arm.cpu.config --- .../lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config b/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config index a347113..4de0a9e 100644 --- a/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config +++ b/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config @@ -10,20 +10,16 @@ module purge module use ./software/modulefiles module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang -#./jarvis -install hmpi/1.1.1 clang -module use /workspace/public/software/modules/ -module load mpi/hmpi/1.1.1/bisheng2.1.0 -#module load hmpi/1.1.1 +./jarvis -install hmpi/1.1.1 clang +module load hmpi/1.1.1 ./jarvis -install fftw/3.3.8 clang+mpi tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz [ENV] module purge module use ./software/modulefiles -module use /workspace/public/software/modules/ module load bisheng/2.1.0 module load hmpi/1.1.1 -module load mpi/hmpi/1.1.1/bisheng2.1.0 export CC=clang CXX=clang++ FC=flang module load fftw/3.3.8 -- Gitee From abd73947de8391f86ba4e2e1e1505938bb4560da Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <12963281+gao-wenyao123@user.noreply.gitee.com> Date: Wed, 2 Jul 2025 11:44:21 +0800 Subject: [PATCH 2/5] data.lammps.arm.cpu.config --- .../2023.8.2/data.lammps.arm.cpu.config | 56 +++++++++---------- 1 file changed, 26 insertions(+), 30 deletions(-) diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.config index 42ad62f..eb35c4e 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.config @@ -5,28 +5,27 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] +yum install -y cmake make module purge -./jarvis -install bisheng/3.2.0-mini com -module use ./software/modulefiles -module load bisheng/3.2.0-mini -export CC=clang CXX=clang++ FC=flang -./jarvis -install hmpi/2.3.0 bisheng -module use ./software/moduledeps/bisheng3.2.0 -module load hmpi/2.3.0 -./jarvis -install fftw/3.3.10 bisheng +./jarvis -install hpckit/2024.12.30 any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +./jarvis -install fftw/3.3.10 gcc+mpi +module use software/moduledeps/gcc12.3.1-hmpi2.4.3 module load fftw/3.3.10 -./jarvis -install kml/2.2.0/bisheng bisheng -module load kml-bisheng/2.2.0 [ENV] -module use ./software/modulefiles module purge -module load bisheng/3.2.0-mini -module use ./software/moduledeps/bisheng3.2.0 -module load hmpi/2.3.0 +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +module use software/moduledeps/gcc12.3.1-hmpi2.4.3 module load fftw/3.3.10 -module load kml-bisheng/2.2.0 -export CC=clang CXX=clang++ FC=flang export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH [APP] @@ -36,21 +35,18 @@ binary_dir = ./software/apps/bisheng/lammps/2023.8.2 case_dir = [BUILD] -cd ${JARVIS_ROOT}/tmp +rm -rf lammps-2Aug2023 tar -xvf ${JARVIS_DOWNLOAD}/lammps-2Aug2023.tar.gz -cd lammps-2Aug2023/src -sed -i '10c\CCFLAGS = -g -O3 -fopenmp -I${JARVIS_ROOT}/software/compiler/bisheng/3.2.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/3.2.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '15c\LINKFLAGS = -g -O3 -fopenmp -L${JARVIS_ROOT}/software/compiler/bisheng/3.2.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng3.2.0/fftw/3.3.10/include ' MAKE/Makefile.mpi -sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng3.2.0/fftw/3.3.10/lib' MAKE/Makefile.mpi -sed -i '55c\FFT_LIB = -lfftw3_omp -lfftw3' MAKE/Makefile.mpi -make yes-KSPACE -make yes-MPIIO -make yes-MOLECULE -make yes-MANYBODY -make mpi -j - - +cd lammps-2Aug2023 +cd cmake/presets +cp basic.cmake custom.cmake +sed -i '4s/.*/set(ALL_PACKAGES KSPACE MANYBODY MOLECULE RIGID GRANULAR)/' custom.cmake +cd ../../ +mkdir build +cd build +cmake -C ../cmake/presets/custom.cmake ../cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE="-O3 -ffp-contract=off -DNDEBUG" -DLAMMPS_MACHINE=mpi -DFFTW3_INCLUDE_DIR=${JARVIS_ROOT}/software/libs/gcc12.3.1/hmpi2.4.3/fftw/3.3.10/include -DFFTW3_LIBRARY="${JARVIS_ROOT}/software/libs/gcc12.3.1/hmpi2.4.3/fftw/3.3.10/lib/libfftw3.a" +make -j16 +make install [RUN] run = -- Gitee From c1160e60df808215de189d7bfc6b77608e976870 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <12963281+gao-wenyao123@user.noreply.gitee.com> Date: Wed, 2 Jul 2025 15:36:36 +0800 Subject: [PATCH 3/5] data.lammps.arm.cpu.new.config --- .../lammps/2023.8.2/data.lammps.arm.cpu.new.config | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config index 9253347..ce3b2cd 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config @@ -6,26 +6,26 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] module purge -./jarvis -install bisheng/3.2.0-mini com +./jarvis -install bisheng/3.2.0 com module use ./software/modulefiles -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/2.3.0 bisheng module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 ./jarvis -install fftw/3.3.10 bisheng module load fftw/3.3.10 -./jarvis -install kml/2.2.0/bisheng bisheng -module load kml-bisheng/2.2.0 +./jarvis -install kml/2.4.0/bisheng bisheng +module load kml-bisheng/2.4.0 [ENV] module use ./software/modulefiles module purge -module load bisheng/3.2.0-mini +module load bisheng/3.2.0 module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 module load fftw/3.3.10 -module load kml-bisheng/2.2.0 +module load kml-bisheng/2.4.0 export CC=clang CXX=clang++ FC=flang export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH -- Gitee From f62e6a8fa3dde13f5913c275e1d7bd2360ff04e3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <12963281+gao-wenyao123@user.noreply.gitee.com> Date: Wed, 2 Jul 2025 15:51:06 +0800 Subject: [PATCH 4/5] data.lammps.arm.cpu.new.config --- templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config | 1 + 1 file changed, 1 insertion(+) diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config index ce3b2cd..0f867f6 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config @@ -5,6 +5,7 @@ lammps/2023.8.2 https://download.lammps.org/tars/lammps-2Aug2023.tar.gz [DEPENDENCY] +yum install -y cmake make module purge ./jarvis -install bisheng/3.2.0 com module use ./software/modulefiles -- Gitee From ce044e8db88970a22b55d4a89f3524cead293073 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <12963281+gao-wenyao123@user.noreply.gitee.com> Date: Wed, 2 Jul 2025 16:21:06 +0800 Subject: [PATCH 5/5] data.lammps.arm.cpu.new.config --- templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config index 0f867f6..0844f82 100644 --- a/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config +++ b/templates/lammps/2023.8.2/data.lammps.arm.cpu.new.config @@ -10,7 +10,9 @@ module purge ./jarvis -install bisheng/3.2.0 com module use ./software/modulefiles module load bisheng/3.2.0 -export CC=clang CXX=clang++ FC=flang +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` ./jarvis -install hmpi/2.3.0 bisheng module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 @@ -27,7 +29,9 @@ module use ./software/moduledeps/bisheng3.2.0 module load hmpi/2.3.0 module load fftw/3.3.10 module load kml-bisheng/2.4.0 -export CC=clang CXX=clang++ FC=flang +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH [APP] -- Gitee