From 22b67c298f6e2c686da9e621d507923d0b2fd648 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] lammps.airebo.openmp.arm.cpu.config

data.lammps.arm.cpu.config

data.lammps.arm.cpu.new.config

data.lammps.arm.cpu.new.config

data.lammps.arm.cpu.new.config

lammps
---
 .../lammps.airebo.openmp.arm.cpu.config       |  9 +--
 .../2023.8.2/data.lammps.arm.cpu.config       | 56 +++++++++----------
 .../2023.8.2/data.lammps.arm.cpu.new.config   | 21 ++++---
 3 files changed, 42 insertions(+), 44 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..06ab2e3 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
@@ -5,25 +5,22 @@
 lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz
 
 [DEPENDENCY]
+
 module purge
 ./jarvis -install bisheng/2.1.0 com
 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
 
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 =
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..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
@@ -5,28 +5,33 @@
 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
+./jarvis -install bisheng/3.2.0 com
 module use ./software/modulefiles
-module load bisheng/3.2.0-mini
-export CC=clang CXX=clang++ FC=flang
+module load bisheng/3.2.0
+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
 ./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
-export CC=clang CXX=clang++ FC=flang
+module load kml-bisheng/2.4.0
+export CC=`which clang`
+export CXX=`which clang++`
+export FC=`which flang`
 export PATH=/hpcrunner/tmp/lammps-2Aug2023/src:$PATH
 
 [APP]
-- 
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