From e7ae694520abfd18847fafcf4b01e1681731cc0c 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 14:46:49 +0800
Subject: [PATCH 1/4] dl_poly

---
 .../1.1/dl_poly.arm.cpu.bisheng.hmpi.config   | 57 +++++++++++++++++++
 1 file changed, 57 insertions(+)
 create mode 100644 templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config

diff --git a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
new file mode 100644
index 0000000..adef8bc
--- /dev/null
+++ b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
@@ -0,0 +1,57 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+dl_poly/1.1 https://gitlab.com/DL_POLY_Classic/dl_poly/-/archive/RELEASE-1-10/dl_poly-RELEASE-1-10.tar.gz dl_poly-RELEASE-1-10.tar.gz
+TEST41 https://gitlab.com/DL_POLY_Classic/tests/-/raw/master/TEST41.tar.gz TEST41.tar.gz
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+./jarvis -install bisheng/4.1.0 com
+module use ./software/modulefiles
+module load bisheng/4.1.0
+export CC=`which clang`
+export CXX=`which clang++`
+export FC=`which flang`
+./jarvis -install hmpi/2.4.2 clang
+module use ./software/moduledeps/bisheng4.1.0
+module load hmpi/2.4.2
+tar -vzxf ${JARVIS_DOWNLOAD}/dl_poly-RELEASE-1-10.tar.gz
+#wget https://gitlab.com/DL_POLY_Classic/tests/-/raw/master/TEST41.tar.gz
+tar -vzxf ${JARVIS_DOWNLOAD}/TEST41.tar.gz
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+module use ./software/moduledeps/bisheng4.1.0
+module load hmpi/2.4.2
+export CC=`which clang`
+export CXX=`which clang++`
+export FC=`which flang`
+
+[APP]
+app_name = diamond
+build_dir = ${JARVIS_ROOT}/dl_poly-RELEASE-1-10/source/
+binary_dir = ${JARVIS_ROOT}/dl_poly-RELEASE-1-10/execute
+case_dir = ${JARVIS_ROOT}/TEST41/NHC/
+
+[BUILD]
+cp ../build/MakePAR ./Makefile
+sed -i '65c\        FC=mpif90 FFLAGS="-c -O3 -march=armv8.2-a -mtune=tsv110" \\' Makefile
+make dlpoly
+
+[CLEAN]
+make clean
+
+[RUN]
+run = mpirun --allow-run-as-root -np 8 -mca btl ^openib
+binary = DLPOLY.X
+nodes = 1
+
+[PERF]
+perf= 
+nsys=
+ncu=--target-processes all
-- 
Gitee


From 77bb570a3e012249cd90a69742718b7f0ed20284 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 15:32:37 +0800
Subject: [PATCH 2/4] dl_poly

---
 templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
index adef8bc..27e57f9 100644
--- a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
+++ b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
@@ -8,6 +8,7 @@ TEST41 https://gitlab.com/DL_POLY_Classic/tests/-/raw/master/TEST41.tar.gz TEST4
 [DEPENDENCY]
 set -e
 set -x
+yum install -y make cmake
 module purge
 ./jarvis -install bisheng/4.1.0 com
 module use ./software/modulefiles
@@ -23,6 +24,7 @@ tar -vzxf ${JARVIS_DOWNLOAD}/dl_poly-RELEASE-1-10.tar.gz
 tar -vzxf ${JARVIS_DOWNLOAD}/TEST41.tar.gz
 
 [ENV]
+yum install -y make cmake
 module purge
 module use ./software/modulefiles
 module load bisheng/4.1.0
-- 
Gitee


From 42edc87f506909c5208a8e62159e84b3833748cd 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 16:33:14 +0800
Subject: [PATCH 3/4] dl_poly

---
 templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config | 1 -
 1 file changed, 1 deletion(-)

diff --git a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
index 27e57f9..ef827a2 100644
--- a/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
+++ b/templates/dl_poly/1.1/dl_poly.arm.cpu.bisheng.hmpi.config
@@ -24,7 +24,6 @@ tar -vzxf ${JARVIS_DOWNLOAD}/dl_poly-RELEASE-1-10.tar.gz
 tar -vzxf ${JARVIS_DOWNLOAD}/TEST41.tar.gz
 
 [ENV]
-yum install -y make cmake
 module purge
 module use ./software/modulefiles
 module load bisheng/4.1.0
-- 
Gitee


From e8b6293d3f00f8fe12000c032854f67d1f488541 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 16:38:53 +0800
Subject: [PATCH 4/4] deepmd-kit

---
 .../2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config | 64 -------------------
 1 file changed, 64 deletions(-)
 delete 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
deleted file mode 100644
index de43a14..0000000
--- a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config
+++ /dev/null
@@ -1,64 +0,0 @@
-[SERVER]
-11.11.11.11
-
-[DOWNLOAD]
-
-[DEPENDENCY]
-set -e
-set -x
-
-yum install -y cmake
-module purge
-./jarvis -install package/anaconda3/2024.10 any
-module use ./software/modulefiles
-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
-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 #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
-module use ./software/modulefiles
-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`
-export CXX=`which g++`
-export FC=`which gfortran`
-
-[APP]
-app_name = deepmd-kit 
-build_dir = ${JARVIS_ROOT}/deepmd-kit
-binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-tensorflow/bin/
-case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/
-
-[BUILD]
-conda create -n deepmd-kit-tensorflow python=3.9 -y
-conda activate deepmd-kit-tensorflow
-conda install tensorflow -y
-pip install .
-cd source
-mkdir build
-cd build
-cmake -DTENSORFLOW_ROOT=${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
-
-[CLEAN]
-make clean
-conda clean --all --yes
-
-[RUN]
-run = time
-binary = dp train input.json
-nodes = 1
-
-[PERF]
-perf= 
-nsys=
-ncu=--target-processes all
-- 
Gitee