diff --git a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config
index 96ea9ab7d00cd697708eea718edd3b2a7f4ee68b..1105f2dfac4d43f1e220127709df26384bfd8194 100644
--- a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config
+++ b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config
@@ -5,25 +5,35 @@
 gromacs/2019.3 http://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz
 
 [DEPENDENCY]
-module use ./software/modulefiles
 module purge
+module use ./software/modulefiles
 ./jarvis -install bisheng/2.1.0 com
 module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/1.1.1 clang
-./jarvis -install openblas/0.3.18 clang
-./jarvis -install cmake/3.23.1 clang
+./jarvis -install openblas/0.3.18 bisheng
+module use software/moduledeps/bisheng2.1.0
+module load openblas/0.3.18
+./jarvis -install cmake/3.23.1 bisheng
+module load cmake/3.23.1
+./jarvis -install hmpi/1.1.1 bisheng
+module use software/moduledeps/bisheng2.1.0
 module load hmpi/1.1.1
 export CC=mpicc CXX=mpicxx FC=mpifort
 ./jarvis -install fftw/3.3.8 clang+mpi
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
 
 [ENV]
-module use ./software/modulefiles
 module purge
+module use ./software/modulefiles
 module load bisheng/2.1.0
+module use software/moduledeps/bisheng2.1.0
 module load hmpi/1.1.1
-module load fftw/3.3.8 cmake/3.23.1 openblas/0.3.18
 export CC=mpicc CXX=mpicxx FC=mpifort
+module load openblas/0.3.18
+module load cmake/3.23.1
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
 
 [APP]
 app_name = gromacs
@@ -34,17 +44,19 @@ case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs
 [BUILD]
 cd ${JARVIS_TMP}
 rm -rf gromacs-2019.3
+rm -rf gromacs
+mkdir -p gromacs
 tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2019.3.tar.gz
 cd gromacs-2019.3
 mkdir build
 cd build
 
-openblas_path=$JARVIS_LIBS/bisheng/openblas/0.3.18
+openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
 fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
 
 FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \
 cmake \
--DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs \
+-DCMAKE_INSTALL_PREFIX=$JARVIS_TMP/gromacs \
 -DBUILD_SHARED_LIBS=on \
 -DBUILD_TESTING=on \
 -DREGRESSIONTEST_DOWNLOAD=off \
@@ -76,3 +88,4 @@ make install
 run =
 binary =
 nodes = 1
+
diff --git a/templates/gromacs/2021.3/data.gromacs.arm.gpu.config b/templates/gromacs/2021.3/data.gromacs.arm.gpu.config
index c931b2b17b7d8a0efc96379163a785c824f64c82..95b22f57872508aac2b1066763fb3e41373ebf5f 100644
--- a/templates/gromacs/2021.3/data.gromacs.arm.gpu.config
+++ b/templates/gromacs/2021.3/data.gromacs.arm.gpu.config
@@ -3,10 +3,12 @@
 
 [DOWNLOAD]
 gromacs/2021.3 http://ftp.gromacs.org/pub/gromacs/gromacs-2021.3.tar.gz
+cuda/11.4.0 https://developer.download.nvidia.com/compute/cuda/11.4.0/local_installers/cuda_11.4.0_470.42.01_linux_sbsa.run
 
 [DEPENDENCY]
 set -e
 set -x
+yum install -y cmake make
 module use ./software/modulefiles
 module purge
 ./jarvis -install kgcc/9.3.1 com
@@ -17,6 +19,19 @@ module load hmpi/1.1.1
 export CC=mpicc CXX=mpicxx FC=mpifort
 ./jarvis -install fftw/3.3.8 gcc+mpi
 tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2021.3.tar.gz
+# 1. 添加执行权限
+sudo chmod +x ${JARVIS_DOWNLOAD}/cuda_11.4.0_470.42.01_linux_sbsa.run
+# 2. 静默安装
+sudo sh ${JARVIS_DOWNLOAD}/cuda_11.4.0_470.42.01_linux_sbsa.run \
+  --silent \
+  --toolkit \
+  --override \
+  --no-opengl-libs \
+  --no-man-page \
+  --no-drm \
+  --installpath=/usr/local/cuda \
+  --toolkitpath=/usr/local/cuda \
+  --samplespath=/usr/local/cuda/samples 
 
 [ENV]
 module use ./software/modulefiles
diff --git a/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config
index 56c4899702005de2da2765e5067432598a5cdde0..8024d8b9a06beb868a06952ba82c5d9fc17f2b0d 100644
--- a/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config
+++ b/templates/gromacs/2022.5/data.gromacs.arm-sve.cpu.config
@@ -5,54 +5,76 @@
 gromacs/2022.5 http://ftp.gromacs.org/pub/gromacs/gromacs-2022.5.tar.gz
 
 [DEPENDENCY]
+#set -e
+#set -x
+yum install -y cmake make
 module purge
-./jarvis -install bisheng/3.2.0-mini com
 module use ./software/modulefiles
-module load bisheng/3.2.0-mini
+./jarvis -install bisheng/2.1.0 com
+module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/2.3.0 clang
-module use ./software/moduledeps/bisheng3.2.0
-module load hmpi/2.3.0
-./jarvis -install kml/2.2.0/bisheng bisheng
-module load kml-bisheng/2.2.0
+./jarvis -install openblas/0.3.18 bisheng
+module load openblas/0.3.18
+./jarvis -install hmpi/1.1.1 bisheng
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
+export CC=mpicc CXX=mpicxx FC=mpifort
+./jarvis -install fftw/3.3.8 clang+mpi
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
+mkdir -p gromacs
+if [ ! -d gromacs-2022.5 ]; then
+ rm -rf gromacs-2022.5
+ tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2022.5.tar.gz
+fi
 
 [ENV]
 module purge
 module use ./software/modulefiles
-module purge
-module load bisheng/3.2.0-mini
-module use ./software/moduledeps/bisheng3.2.0
-module load kml-bisheng/2.2.0
-module load hmpi/2.3.0
+module load bisheng/2.1.0
+module load openblas/0.3.18
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
 export CC=mpicc CXX=mpicxx FC=mpifort
-export PMIX_INSTALL_PREFIX=${OPAL_PREFIX}
-cd /hpcrunner
-CUR_PATH=$(pwd)
-export JARVIS_ROOT=${CUR_PATH}
-export JARVIS_TMP=${CUR_PATH}/tmp
-export PATH=${JARVIS_ROOT}/gromacs-2022.5-kml/bin:$PATH
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
 
 [APP]
 app_name = gromacs
-build_dir = $JARVIS_TMP/gromacs-2022.5
-binary_dir = $JARVIS_ROOT/gromacs-2022.5-kml/bin 
-case_dir =
+build_dir = ${JARVIS_ROOT}/gromacs-2022.5/
+binary_dir = 
+case_dir = ${JARVIS_ROOT}/workloads/gromacs/water-cut1.0_GMX50_bare/0768/
 
 [BUILD]
-cd ${JARVIS_TMP}
-rm -rf gromacs-2022.5
-tar -xf ${JARVIS_DOWNLOAD}/gromacs-2022.5.tar.gz
-cd gromacs-2022.5
-
-sed -i '204s/return fftw_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '206s/return fftwf_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '505s/int fftwflags = FFTW_DESTROY_INPUT;/int fftwflags = 0;/g' src/gromacs/fft/fft5d.cpp
 rm -rf build
 mkdir -p build
 cd build
-FLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true -O3 -lgfortran"; CFLAGS=$FLAGS CXXFLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true -O3 -lgfortran" CC=mpicc CXX=mpicxx FC=mpifort cmake -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/gromacs-2022.5-kml -DBUILD_SHARED_LIBS=on -DBUILD_TESTING=on -DREGRESSIONTEST_DOWNLOAD=off -DGMX_BUILD_OWN_FFTW=off -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_DOUBLE=off -DGMX_EXTERNAL_BLAS=on -DGMX_EXTERNAL_LAPACK=on -DGMX_FFT_LIBRARY=fftw3 -DGMX_BLAS_USER=${KML_BISHENG_PATH}/lib/kblas/omp/libkblas.so -DGMX_LAPACK_USER=${KML_BISHENG_PATH}/lib/libklapack_full.so -DFFTWF_LIBRARY=${KML_BISHENG_PATH}/lib/libkfftf.so -DFFTWF_INCLUDE_DIR=${KML_BISHENG_PATH}/include -DGMX_GPU=off -DGMX_MPI=on -DGMX_OPENMP=on -DGMX_X11=off ../
+openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
+
+FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \
+cmake \
+-DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/gromacs \
+-DBUILD_SHARED_LIBS=on \
+-DBUILD_TESTING=on \
+-DREGRESSIONTEST_DOWNLOAD=off \
+-DGMX_BUILD_OWN_FFTW=off \
+-DGMX_SIMD=ARM_NEON_ASIMD \
+-DGMX_DOUBLE=off \
+-DGMX_EXTERNAL_BLAS=on \
+-DGMX_EXTERNAL_LAPACK=on \
+-DGMX_FFT_LIBRARY=fftw3 \
+-DGMX_BLAS_USER=$openblas_path/lib/libopenblas.a \
+-DGMX_LAPACK_USER=$openblas_path/lib/libopenblas.a \
+-DFFTWF_LIBRARY=$fftw_path/lib/libfftw3f.so \
+-DFFTWF_INCLUDE_DIR=$fftw_path/include \
+-DGMX_GPU=off \
+-DGMX_MPI=on \
+-DGMX_OPENMP=on \
+-DGMX_X11=off \
+../
 
-make -j40 V=1
+make -j
 make install
 
 [CLEAN]
diff --git a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
index efeeb8a354309ac3c7ea089170b079963570a297..3c8af090b4f9e5f316c4031b5533a52c1387f213 100644
--- a/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
+++ b/templates/gromacs/2022.5/data.gromacs.arm.cpu.config
@@ -6,55 +6,83 @@ gromacs/2022.5 http://ftp.gromacs.org/pub/gromacs/gromacs-2022.5.tar.gz
 
 [DEPENDENCY]
 module purge
-./jarvis -install bisheng/3.2.0-mini com
 module use ./software/modulefiles
-module load bisheng/3.2.0-mini
+./jarvis -install bisheng/2.1.0 com
+module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/2.3.0 clang
-module use ./software/moduledeps/bisheng3.2.0
-module load hmpi/2.3.0
-./jarvis -install kml/2.2.0/bisheng bisheng
-module load kml-bisheng/2.2.0
+./jarvis -install openblas/0.3.18 bisheng
+module use software/moduledeps/bisheng2.1.0
+module load openblas/0.3.18
+./jarvis -install cmake/3.23.1 bisheng
+module load cmake/3.23.1
+./jarvis -install hmpi/1.1.1 bisheng
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
+export CC=mpicc CXX=mpicxx FC=mpifort
+./jarvis -install fftw/3.3.8 clang+mpi
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
+rm -rf gromacs-2022.5-kml
+mkdir -p gromacs-2022.5-kml
+rm -rf gromacs-2022.5
+tar -xf ${JARVIS_DOWNLOAD}/gromacs-2022.5.tar.gz
 
 [ENV]
 module purge
 module use ./software/modulefiles
-module purge
-module load bisheng/3.2.0-mini
-module use ./software/moduledeps/bisheng3.2.0
-module load kml-bisheng/2.2.0
-module load hmpi/2.3.0
+module load bisheng/2.1.0
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
+module load openblas/0.3.18
+module load cmake/3.23.1
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
 export CC=mpicc CXX=mpicxx FC=mpifort
-export PMIX_INSTALL_PREFIX=${OPAL_PREFIX}
-cd /hpcrunner
-CUR_PATH=$(pwd)
-export JARVIS_ROOT=${CUR_PATH}
-export JARVIS_TMP=${CUR_PATH}/tmp
 export PATH=${JARVIS_ROOT}/gromacs-2022.5-kml/bin:$PATH
+openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
 
 [APP]
 app_name = gromacs
-build_dir = $JARVIS_TMP/gromacs-2022.5
-binary_dir = $JARVIS_ROOT/gromacs-2022.5-kml/bin 
+build_dir = ${JARVIS_ROOT}/gromacs-2022.5
+binary_dir = ${JARVIS_ROOT}/gromacs-2022.5-kml/bin 
 case_dir =
 
 [BUILD]
-cd ${JARVIS_TMP}
-rm -rf gromacs-2022.5
-tar -xf ${JARVIS_DOWNLOAD}/gromacs-2022.5.tar.gz
-cd gromacs-2022.5
 
-sed -i '204s/return fftw_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '206s/return fftwf_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '505s/int fftwflags = FFTW_DESTROY_INPUT;/int fftwflags = 0;/g' src/gromacs/fft/fft5d.cpp
 rm -rf build
 mkdir -p build
 cd build
-FLAGS="-mcpu=tsv110 -O3 -lgfortran"; CFLAGS=$FLAGS CXXFLAGS="-mcpu=tsv110 -O3 -lgfortran" CC=mpicc CXX=mpicxx FC=mpifort cmake -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/gromacs-2022.5-kml -DBUILD_SHARED_LIBS=on -DBUILD_TESTING=on -DREGRESSIONTEST_DOWNLOAD=off -DGMX_BUILD_OWN_FFTW=off -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_DOUBLE=off -DGMX_EXTERNAL_BLAS=on -DGMX_EXTERNAL_LAPACK=on -DGMX_FFT_LIBRARY=fftw3 -DGMX_BLAS_USER=${KML_BISHENG_PATH}/lib/kblas/omp/libkblas.so -DGMX_LAPACK_USER=${KML_BISHENG_PATH}/lib/libklapack_full.so -DFFTWF_LIBRARY=${KML_BISHENG_PATH}/lib/libkfftf.so -DFFTWF_INCLUDE_DIR=${KML_BISHENG_PATH}/include -DGMX_GPU=off -DGMX_MPI=on -DGMX_OPENMP=on -DGMX_X11=off ../
 
-make -j40 V=1
+openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
+
+FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \
+cmake \
+-DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/gromacs-2022.5-kml \
+-DBUILD_SHARED_LIBS=on \
+-DBUILD_TESTING=on \
+-DREGRESSIONTEST_DOWNLOAD=off \
+-DGMX_BUILD_OWN_FFTW=off \
+-DGMX_SIMD=ARM_NEON_ASIMD \
+-DGMX_DOUBLE=off \
+-DGMX_EXTERNAL_BLAS=on \
+-DGMX_EXTERNAL_LAPACK=on \
+-DGMX_FFT_LIBRARY=fftw3 \
+-DGMX_BLAS_USER=$openblas_path/lib/libopenblas.a \
+-DGMX_LAPACK_USER=$openblas_path/lib/libopenblas.a \
+-DFFTWF_LIBRARY=$fftw_path/lib/libfftw3f.so \
+-DFFTWF_INCLUDE_DIR=$fftw_path/include \
+-DGMX_GPU=off \
+-DGMX_MPI=on \
+-DGMX_OPENMP=on \
+-DGMX_X11=off \
+../
+
+make -j
 make install
 
+
 [CLEAN]
 ./clean_build
 
diff --git a/templates/gromacs/2022.5/data.gromacs.arm.gpu.config b/templates/gromacs/2022.5/data.gromacs.arm.gpu.config
index b27c28ec884c21012c44df1d0760634a1a9d38c5..e40fc627bd568569876b8e843ec47bcb08184d5d 100644
--- a/templates/gromacs/2022.5/data.gromacs.arm.gpu.config
+++ b/templates/gromacs/2022.5/data.gromacs.arm.gpu.config
@@ -2,58 +2,81 @@
 11.11.11.11
 
 [DOWNLOAD]
-gromacs/2022.3 http://ftp.gromacs.org/pub/gromacs/gromacs-2022.5.tar.gz
+gromacs/2022.5 http://ftp.gromacs.org/pub/gromacs/gromacs-2022.5.tar.gz
 
 [DEPENDENCY]
 #set -e
 #set -x
+yum install -y cmake make
 module purge
 module use ./software/modulefiles
-./jarvis -install bisheng/2.5.0 com
-module load bisheng/2.5.0
-./jarvis -install openblas/0.3.18 clang
-./jarvis -install hmpi/1.2.0 clang
-module load hmpi/1.2.0
+./jarvis -install bisheng/2.1.0 com
+module load bisheng/2.1.0
+export CC=clang CXX=clang++ FC=flang
+./jarvis -install openblas/0.3.18 bisheng
+module load openblas/0.3.18
+./jarvis -install hmpi/1.1.1 bisheng
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
 export CC=mpicc CXX=mpicxx FC=mpifort
 ./jarvis -install fftw/3.3.8 clang+mpi
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
+mkdir -p gromacs
 if [ ! -d gromacs-2022.5 ]; then
+ rm -rf gromacs-2022.5
  tar -xvf ${JARVIS_DOWNLOAD}/gromacs-2022.5.tar.gz
 fi
 
 [ENV]
 module purge
 module use ./software/modulefiles
-module use ./software/moduledeps
-module load bisheng/2.5.0
-module load hmpi/1.2.0
-module load fftw/3.3.8
+module load bisheng/2.1.0
 module load openblas/0.3.18
+module use software/moduledeps/bisheng2.1.0
+module load hmpi/1.1.1
 export CC=mpicc CXX=mpicxx FC=mpifort
-export GMX_FORCE_UPDATE_DEFAULT_GPU=true
-export GMX_GPU_PME_PP_COMMS=true
-export GMX_GPU_DD_COMMS=true
-export PATH=/usr/local/cuda/bin:$PATH
+module use software/moduledeps/bisheng2.1.0-hmpi1.1.1
+module load fftw/3.3.8
 
 [APP]
 app_name = gromacs
-build_dir = $JARVIS_ROOT/gromacs-2022.5
+build_dir = ${JARVIS_ROOT}/gromacs-2022.5
 binary_dir = 
-case_dir = $JARVIS_ROOT/workloads/gromacs/water-cut1.0_GMX50_bare/0768/
+case_dir = ${JARVIS_ROOT}/workloads/gromacs/water-cut1.0_GMX50_bare/0768/
 
 [BUILD]
-sed -i '204s/return fftw_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '206s/return fftwf_version;/return 0;/g' src/gromacs/utility/binaryinformation.cpp
-sed -i '505s/int fftwflags = FFTW_DESTROY_INPUT;/int fftwflags = 0;/g' src/gromacs/fft/fft5d.cpp
 rm -rf build
 mkdir -p build
 cd build
-FLAGS="-mcpu=tsv110 -O3 -lgfortran"; CFLAGS=$FLAGS CXXFLAGS="-mcpu=tsv110 -O3 -lgfortran" CC=mpicc CXX=mpicxx FC=mpifort cmake -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/gromacs-kml -DBUILD_SHARED_LIBS=on -DBUILD_TESTING=on -DREGRESSIONTEST_DOWNLOAD=off -DGMX_BUILD_OWN_FFTW=off -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_DOUBLE=off -DGMX_EXTERNAL_BLAS=on -DGMX_EXTERNAL_LAPACK=on -DGMX_FFT_LIBRARY=fftw3 -DGMX_BLAS_USER=${OPEBLAS_PATH}/lib/libopenblas.a -DGMX_LAPACK_USER=${OPEBLAS_PATH}/lib/libopenblas.a -DFFTWF_LIBRARY=$FFTW_PATH/lib/libfftw3f.so -DFFTWF_INCLUDE_DIR=$FFTW_PATH/include -DGMX_GPU=CUDA -DGMX_MPI=off -DGMX_OPENMP=on -DGMX_X11=off -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda ../
+openblas_path=$JARVIS_LIBS/bisheng2.1.0/openblas/0.3.18
+fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8
+
+FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \
+cmake \
+-DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/gromacs \
+-DBUILD_SHARED_LIBS=on \
+-DBUILD_TESTING=on \
+-DREGRESSIONTEST_DOWNLOAD=off \
+-DGMX_BUILD_OWN_FFTW=off \
+-DGMX_SIMD=ARM_NEON_ASIMD \
+-DGMX_DOUBLE=off \
+-DGMX_EXTERNAL_BLAS=on \
+-DGMX_EXTERNAL_LAPACK=on \
+-DGMX_FFT_LIBRARY=fftw3 \
+-DGMX_BLAS_USER=$openblas_path/lib/libopenblas.a \
+-DGMX_LAPACK_USER=$openblas_path/lib/libopenblas.a \
+-DFFTWF_LIBRARY=$fftw_path/lib/libfftw3f.so \
+-DFFTWF_INCLUDE_DIR=$fftw_path/include \
+-DGMX_GPU=off \
+-DGMX_MPI=on \
+-DGMX_OPENMP=on \
+-DGMX_X11=off \
+../
 
-make -j40 V=1
+make -j
 make install
 
-#-DGMX_BLAS_USER=$openblas_path/lib/libopenblas.a #-DGMX_LAPACK_USER=$openblas_path/lib/libopenblas.a 
-#-DGMX_BLAS_USER=${KML_GCC_PATH}/lib/kblas/omp/libkblas.so -DGMX_LAPACK_USER=${KML_GCC_PATH}/lib/libklapack_full.so -DFFTWF_LIBRARY=$KFFT_PATH/lib/libfftw3f.so -DFFTWF_INCLUDE_DIR=$KFFT_PATH/include
 
 [CLEAN]
 ./clean_build