From a09f4c1af072a934efcdac0d54e7fd45f24fc069 Mon Sep 17 00:00:00 2001
From: cfmin <1163105507@qq.com>
Date: Tue, 22 Apr 2025 16:29:14 +0800
Subject: [PATCH] Add templates app hefei-namd-master

---
 .../master/hefei-namd.arm.bisheng.config      | 49 +++++++++++++++++++
 1 file changed, 49 insertions(+)
 create mode 100644 templates/hefei-namd/master/hefei-namd.arm.bisheng.config

diff --git a/templates/hefei-namd/master/hefei-namd.arm.bisheng.config b/templates/hefei-namd/master/hefei-namd.arm.bisheng.config
new file mode 100644
index 0000000..b1cca30
--- /dev/null
+++ b/templates/hefei-namd/master/hefei-namd.arm.bisheng.config
@@ -0,0 +1,49 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+hefei-namd/master ${JARVIS_PROXY}/QijingZheng/Hefei-NAMD/archive/refs/heads/master.zip Hefei-NAMD-master.zip
+
+[DEPENDENCY]
+module purge
+module use ./software/modulefiles
+./jarvis -install bisheng/4.1.0 com
+module load bisheng/4.1.0
+
+unzip ${JARVIS_DOWNLOAD}/Hefei-NAMD-master.zip -d ${JARVIS_TMP_DOWNLOAD}
+mkdir -p ${JARVIS_ROOT}/software/apps/hefei-namd/bin
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+
+[APP]
+app_name = hefei-namd
+build_dir = ${JARVIS_TMP_DOWNLOAD}/Hefei-NAMD-master/src/dish
+binary_dir = ${JARVIS_ROOT}/software/apps/hefei-namd/bin
+case_dir = ${JARVIS_TMP_DOWNLOAD}/Hefei-NAMD-master/doc/training_2020/example/results/namd/
+
+[BUILD]
+sed -i '4c FC= flang' Makefile
+make
+cp -ar dish ${JARVIS_ROOT}/software/apps/hefei-namd/bin
+cd ../namd/
+sed -i '4c FC= flang -assume byterecl' Makefile
+sed -i '5c FC= flang' Makefile
+make
+cp -ar namd ${JARVIS_ROOT}/software/apps/hefei-namd/bin
+cd ../namdK/
+sed -i '4c FC= flang' Makefile
+sed -i '6c FFLAGS= -g -O2 -fIntel-compatibility' Makefile
+make
+cp -ar namdk ${JARVIS_ROOT}/software/apps/hefei-namd/bin
+
+sed -i 's/! LCPEXT/  LCPEXT/' ../../doc/training_2020/example/results/namd/inp
+
+[CLEAN]
+
+[RUN]
+run = time
+binary = namd
+nodes = 1
-- 
Gitee