From faf30a6a011b92bd4f6d45d924b16b6bd53e8b64 Mon Sep 17 00:00:00 2001
From: jsfhd <2162443403@qq.com>
Date: Fri, 11 Apr 2025 17:55:21 +0800
Subject: [PATCH] add gromacs-2024.2 templates

---
 .../2024.2/data.gromacs.arm.cpu.config        | 79 +++++++++++++++++++
 1 file changed, 79 insertions(+)
 create mode 100644 templates/gromacs/2024.2/data.gromacs.arm.cpu.config

diff --git a/templates/gromacs/2024.2/data.gromacs.arm.cpu.config b/templates/gromacs/2024.2/data.gromacs.arm.cpu.config
new file mode 100644
index 0000000..d369d9c
--- /dev/null
+++ b/templates/gromacs/2024.2/data.gromacs.arm.cpu.config
@@ -0,0 +1,79 @@
+[SERVER]
+11.11.11.11
+ 
+[DOWNLOAD]
+gromacs/2024.2 http://ftp.gromacs.org/gromacs/gromacs-2024.2.tar.gz
+Testcase https://repository.prace-ri.eu/ueabs/GROMACS/2.2/GROMACS_TestCaseC.tar.xz
+ 
+[DEPENDENCY]
+module purge
+./jarvis -install package/hpckit/2024.12.30/ any
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
+module load bisheng/kml2.5.0/kblas/pthread bisheng/kml2.5.0/kml
+ 
+[ENV]
+module purge
+module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles
+module load bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi
+module load bisheng/kml2.5.0/kblas/pthread bisheng/kml2.5.0/kml
+export PATH=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/gromacs-2024.2/bin:$PATH
+ 
+[APP]
+app_name = gromacs
+build_dir = $JARVIS_TMP 
+binary_dir = $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/gromacs-2024.2/bin
+case_dir = $JARVIS_TMP 
+ 
+[BUILD]
+cd $JARVIS_TMP
+tar -xf ${JARVIS_DOWNLOAD}/gromacs-2024.2.tar.gz
+cd gromacs-2024.2
+mkdir -p build
+cd build
+export KML_LIB_PATH=${JARVIS_ROOT}/software/utils/hpckit/2024.12.30/HPCKit/24.12.30/kml/bisheng/lib
+
+cmake ../ -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/gromacs-2024.2 -DCMAKE_BUILD_TYPE=Release -DGMX_MPI=ON -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DGMX_INSTALL_LEGACY_API=ON -DGMX_HWLOC=ON -DGMX_EXTERNAL_LAPACK=ON -DGMX_LAPACK_USER=$KML_LIB_PATH/sve/libklapack_full.so -DGMX_EXTERNAL_BLAS=ON -DGMX_BLAS_USER=$KML_LIB_PATH/sve/kblas/pthread/libkblas.so -DGMX_SIMD=ARM_SVE -DGMX_OPENMP=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=$KML_LIB_PATH/noarch/libfftw3f.so -DCMAKE_CXX_FLAGS="-L$KML_LIB_PATH/noarch -lkm" -DGMX_SIMD_ARM_SVE_LENGTH=256
+make -j
+make install
+ 
+[CLEAN]
+rm -rf $JARVIS_TMP/gromacs-2024.2/build/*
+ 
+[RUN]
+run =
+binary = mpirun -np 128 --allow-run-as-root -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/gromacs-2024.2/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr
+nodes = 1
+
+[BATCH]
+#定义日志文件
+LOG_FILE="gromacs-proformance.log"
+tar -xf  ${JARVIS_DOWNLOAD}/GROMACS_TestCaseC.tar.xz
+cd GROMACS_TestCaseC
+>"$LOG_FILE"
+#$RUN_TOOL "gromacs gmx_mpi" "mpirun --allow-run-as-root -np 128 gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr" $LOG_FILE
+mpirun --allow-run-as-root -np 128 gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr
+
+echo "All commands executed. Performance log saved to $LOG_FILE"
+
+[JOB]
+#!/bin/bash
+#DSUB -n gmx
+#DSUB --job_type cosched
+#DSUB -N 1
+#DSUB -R "cpu=128"
+#DSUB -o gmx_%J.log
+#DSUB -e gmx_err_%J.log
+
+LOG_FILE="grpmacs-proformance.log"
+tar -xf  ${JARVIS_DOWNLOAD}/GROMACS_TestCaseC.tar.xz
+cd GROMACS_TestCaseC
+
+>"$LOG_FILE"
+$RUN_TOOL "gromacs gmx_mpi" "mpirun --allow-run-as-root -np 128 gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 40 -g md_sve_0229-ucpg-bisheng.log -s stmv.28M.tpr" $LOG_FILE
+
+echo "ALL commands executed. Performance log saved to $LOG_FILE"
+
+#mpirun -np 128 -x UCX_TLS=sm --bind-to cpulist:ordered -mca pml ucx -mca btl ^vader,tcp,openib,uct $JARVIS_ROOT/software/apps/bisheng4.1.0-hmpi2.4.3/gromacs-2024.2/bin/gmx_mpi mdrun -dlb yes -v -nsteps 4000 -noconfout -pin on -pinoffset 0 -ntomp 1 -npme 8 -g 3-5-pme8-128C.log -s stmv.28M.tpr
+
+
-- 
Gitee