From 21b45157c6061e2383f8ef133faa735edb4eff2f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 10:44:15 +0800 Subject: [PATCH 01/10] deepmd-kit --- .../2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 60 +++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config new file mode 100644 index 0000000..4fb22bb --- /dev/null +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -0,0 +1,60 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] + +[DEPENDENCY] +set -e +set -x + +./jarvis -install package/anaconda3/2023.3 any +source ${JARVIS_ROOT}/software/utils/anaconda3/2023.3/etc/profile.d/conda.sh +./jarvis -install hpckit/2024.12.30 any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +yum install -y cmake +mkdir -p deepmdkit_install +git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit +cd deepmd-kit +pip install . +cd source +mkdir build + +[ENV] +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` + +[APP] +app_name = QE +build_dir = ${JARVIS_ROOT}/deepmd-kit/source/build/ +binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2023.3/envs/deepmd-kit-tensorflow/bin/ +case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ + +[BUILD] +conda create -n deepmd-kit-tensorflow python=3.9 -y +conda activate deepmd-kit-tensorflow +conda install tensorflow -y +cmake -DTENSORFLOW_ROOT=${JARVIS_ROOT}/software/utils/anaconda3/2023.3/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. +make -j +make install + +[CLEAN] +make clean + +[RUN] +run = time +binary = dp train input.json +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all -- Gitee From f23568bd210b355c412e6be57096cbf04f78a6c2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 11:27:35 +0800 Subject: [PATCH 02/10] deepmd-kit --- .../deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 4fb22bb..6fafd5e 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -7,11 +7,13 @@ set -e set -x +module purge ./jarvis -install package/anaconda3/2023.3 any +module use ./software/modulefiles +module load anaconda3/2023.3 source ${JARVIS_ROOT}/software/utils/anaconda3/2023.3/etc/profile.d/conda.sh ./jarvis -install hpckit/2024.12.30 any -module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles -module purge +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++` -- Gitee From 10c2731301966c81fb1c562ee3f1f46c5ef8d29b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 11:32:56 +0800 Subject: [PATCH 03/10] deepmd-kit --- .../deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 6fafd5e..7a4d1c7 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -11,7 +11,7 @@ module purge ./jarvis -install package/anaconda3/2023.3 any module use ./software/modulefiles module load anaconda3/2023.3 -source ${JARVIS_ROOT}/software/utils/anaconda3/2023.3/etc/profile.d/conda.sh +source ${ANACONDA3_PATH}/etc/profile.d/conda.sh ./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 @@ -37,14 +37,14 @@ export FC=`which gfortran` [APP] app_name = QE build_dir = ${JARVIS_ROOT}/deepmd-kit/source/build/ -binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2023.3/envs/deepmd-kit-tensorflow/bin/ +binary_dir = ${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/bin/ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ [BUILD] conda create -n deepmd-kit-tensorflow python=3.9 -y conda activate deepmd-kit-tensorflow conda install tensorflow -y -cmake -DTENSORFLOW_ROOT=${JARVIS_ROOT}/software/utils/anaconda3/2023.3/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. +cmake -DTENSORFLOW_ROOT=${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. make -j make install -- Gitee From 956aa5e87044df4f7e908a2e97884743a62dd5b3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 14:37:06 +0800 Subject: [PATCH 04/10] deepmd-kit --- templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 7a4d1c7..e543d55 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -35,7 +35,7 @@ export CXX=`which g++` export FC=`which gfortran` [APP] -app_name = QE +app_name = deepmd-kit build_dir = ${JARVIS_ROOT}/deepmd-kit/source/build/ binary_dir = ${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/bin/ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ -- Gitee From 28d0b2714e3294becfde37b523eed3239f52fea4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 16:26:22 +0800 Subject: [PATCH 05/10] deepmd-kit --- .../deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index e543d55..23e72de 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -27,8 +27,11 @@ cd source mkdir build [ENV] -module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles module purge +module use ./software/modulefiles +module load anaconda3/2023.3 +source ${ANACONDA3_PATH}/etc/profile.d/conda.sh +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++` -- Gitee From d2e6ce35007cc89dc97888e6188e00f7e68a086e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Thu, 8 May 2025 20:21:13 +0800 Subject: [PATCH 06/10] deepmd-kit --- .../2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 23e72de..eebe9cd 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -7,10 +7,11 @@ set -e set -x +yum install -y cmake module purge -./jarvis -install package/anaconda3/2023.3 any +./jarvis -install package/anaconda3/2024.10 any module use ./software/modulefiles -module load anaconda3/2023.3 +module load anaconda3/2024.10 source ${ANACONDA3_PATH}/etc/profile.d/conda.sh ./jarvis -install hpckit/2024.12.30 any module use ./software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles @@ -18,18 +19,13 @@ module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` -yum install -y cmake mkdir -p deepmdkit_install git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit -cd deepmd-kit -pip install . -cd source -mkdir build [ENV] module purge module use ./software/modulefiles -module load anaconda3/2023.3 +module load anaconda3/2024.10 source ${ANACONDA3_PATH}/etc/profile.d/conda.sh 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 @@ -39,7 +35,7 @@ export FC=`which gfortran` [APP] app_name = deepmd-kit -build_dir = ${JARVIS_ROOT}/deepmd-kit/source/build/ +build_dir = ${JARVIS_ROOT}/deepmd-kit binary_dir = ${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/bin/ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ @@ -47,6 +43,10 @@ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ conda create -n deepmd-kit-tensorflow python=3.9 -y conda activate deepmd-kit-tensorflow conda install tensorflow -y +pip install . +cd source +mkdir build +cd build cmake -DTENSORFLOW_ROOT=${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. make -j make install -- Gitee From 7df6344daf574ab2857d8a2a3e01c43ced53c057 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Fri, 9 May 2025 09:42:44 +0800 Subject: [PATCH 07/10] deepmd-kit --- templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 1 + 1 file changed, 1 insertion(+) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index eebe9cd..546cc3d 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -40,6 +40,7 @@ binary_dir = ${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/bin/ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ [BUILD] +#conda clean --all --yes conda create -n deepmd-kit-tensorflow python=3.9 -y conda activate deepmd-kit-tensorflow conda install tensorflow -y -- Gitee From cd6a551d35a33bce3b3a3fcd7b0f87c75982bf3d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Fri, 9 May 2025 11:13:15 +0800 Subject: [PATCH 08/10] deepmd-kit --- .../2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 546cc3d..357d0a2 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -11,8 +11,8 @@ yum install -y cmake module purge ./jarvis -install package/anaconda3/2024.10 any module use ./software/modulefiles -module load anaconda3/2024.10 -source ${ANACONDA3_PATH}/etc/profile.d/conda.sh +#module load anaconda3/2024.10 +source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh ./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 @@ -25,8 +25,8 @@ git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit [ENV] module purge module use ./software/modulefiles -module load anaconda3/2024.10 -source ${ANACONDA3_PATH}/etc/profile.d/conda.sh +#module load anaconda3/2024.10 +source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh 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` @@ -36,7 +36,7 @@ export FC=`which gfortran` [APP] app_name = deepmd-kit build_dir = ${JARVIS_ROOT}/deepmd-kit -binary_dir = ${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/bin/ +binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-tensorflow/bin/ case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ [BUILD] @@ -48,7 +48,7 @@ pip install . cd source mkdir build cd build -cmake -DTENSORFLOW_ROOT=${ANACONDA3_PATH}/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. +cmake -DTENSORFLOW_ROOT=${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. make -j make install -- Gitee From 12be1482729f80f2717b92f848a91ee468900033 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Fri, 9 May 2025 16:34:08 +0800 Subject: [PATCH 09/10] deepmd-kit --- .../deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 357d0a2..0e495d9 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -11,7 +11,6 @@ yum install -y cmake module purge ./jarvis -install package/anaconda3/2024.10 any module use ./software/modulefiles -#module load anaconda3/2024.10 source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh ./jarvis -install hpckit/2024.12.30 any module use ./software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles @@ -25,7 +24,6 @@ git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit [ENV] module purge module use ./software/modulefiles -#module load anaconda3/2024.10 source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh 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 @@ -40,7 +38,6 @@ binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-ten case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ [BUILD] -#conda clean --all --yes conda create -n deepmd-kit-tensorflow python=3.9 -y conda activate deepmd-kit-tensorflow conda install tensorflow -y @@ -54,6 +51,7 @@ make install [CLEAN] make clean +conda clean --all --yes [RUN] run = time -- Gitee From b0554618a2e3be083e26f9fbf7ede851910f31df Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <18848977154@163.com> Date: Mon, 12 May 2025 11:43:36 +0800 Subject: [PATCH 10/10] deepmd-kit --- templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config index 0e495d9..de43a14 100644 --- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -19,7 +19,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` mkdir -p deepmdkit_install -git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit +git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit #使用wget获取的v2.2.10.tar.gz文件缺少.git文件,安装的时候报错,只能使用git clone获取软件文件 [ENV] module purge -- Gitee