From a7694a868aa1346002bf180689b0174beb264889 Mon Sep 17 00:00:00 2001
From: jsfhd <2162443403@qq.com>
Date: Fri, 7 Mar 2025 10:27:14 +0800
Subject: [PATCH 1/2] add nwchem-6.8.1 templates

---
 .../6.8.1/data.nwchem.arm.cpu.hpckit.config   | 82 +++++++++++++++++++
 1 file changed, 82 insertions(+)
 create mode 100644 templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config

diff --git a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config
new file mode 100644
index 0000000..aac6861
--- /dev/null
+++ b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config
@@ -0,0 +1,82 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+nwchem/6.8.1 https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release nwchem-6.8.1-release.tar.gz
+ga/5.6.5 https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz 
+
+[DEPENDENCY]
+./jarvis -install package/hpckit/2024.12.30/ any
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi 
+module load gcc/compiler12.3.1/gccmodule
+export CC=mpicc FC=mpifort CXX=mpicxx
+
+[ENV]
+module use ${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module purge
+module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
+module load gcc/compiler12.3.1/gccmodule
+export PATH=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64:$PATH
+
+[APP]
+app_name = nwchem
+build_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1
+binary_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64
+case_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/web/benchmarks/dft
+
+[BUILD]
+set -x
+mkdir -p $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1
+rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/*
+tar xf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz --strip-components 1 -C $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1
+cd $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1
+export NWCHEM_TOP=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1
+export NWCHEM_TARGET=LINUX64
+export NWCHEM_MODULES=all
+export USE_MPI=y
+export USE_INTERNALBLAS=y
+export NWCHEM_LONG_PATHS=Y
+cd src/tools
+cp ${JARVIS_DOWNLOAD}/ga-5.6.5.tar.gz ./
+tar -xf ga-5.6.5.tar.gz
+cd ../
+make nwchem_config
+make FC=flang 
+
+[CLEAN]
+rm -rf $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/*
+
+[RUN]
+run =
+binary = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/nwchem-6.8.1/bin/LINUX64/nwchem
+nodes = 1
+
+[BATCH]
+#定义日志文件
+LOG_FILE="nwchem-proformance.log"
+
+>"$LOG_FILE"
+#$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE
+mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v
+
+echo "All commands executed. Performance log saved to $LOG_FILE"
+
+[JOB]
+#!/bin/sh
+#DSUB -n nwchem_test
+#DSUB --mpi hmpi
+#DSUB -q default
+#DSUB -N 1
+#DSUB -R cpu=128
+#DSUB -oo nwchem.%J.out
+#DSUB -oe nwchem.%J.err
+
+LOG_FILE="nwchem-proformance.log"
+
+>"$LOG_FILE"
+$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE
+#mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v
+
+echo "ALL commands executed. Performance log saved to $LOG_FILE"
-- 
Gitee


From 7568f3cccbeca5918d4d34ea34d63f774fd2d312 Mon Sep 17 00:00:00 2001
From: dingronghua <2162443403@qq.com>
Date: Fri, 7 Mar 2025 02:38:27 +0000
Subject: [PATCH 2/2] update
 templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config.

Signed-off-by: dingronghua <2162443403@qq.com>
---
 templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config
index aac6861..3cb277a 100644
--- a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config
+++ b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.hpckit.config
@@ -58,8 +58,8 @@ nodes = 1
 LOG_FILE="nwchem-proformance.log"
 
 >"$LOG_FILE"
-#$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE
-mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v
+$RUN_TOOL "nwchem nwchem" "mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v" $LOG_FILE
+#mpirun --allow-run-as-root -np 64 nwchem siosi6.nw -v
 
 echo "All commands executed. Performance log saved to $LOG_FILE"
 
-- 
Gitee