CentOS 7
- 由 ZhuoChen Yu @ 吉林大学提供. 感谢!
安装
Installation in clusters without nvhpc modules
$ wget https://developer.download.nvidia.com/hpc-sdk/24.5/nvhpc_2024_245_Linux_x86_64_cuda_multi.tar.gz
$ tar xpzf nvhpc_2024_245_Linux_x86_64_cuda_multi.tar.gz
$ nvhpc_2024_245_Linux_x86_64_cuda_multi/install
>>>Press enter to continue...
>>>1
>>>${HOME}/nvidia/hpc_sdk
$ export PATH=${HOME}/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin:$PATH
$ cd gRASPA-main/src_clean
$ cp ../NVC_COMPILE ./ && vim NVC_COMPILE
#!/bin/bash
rm nvc_main.x
module load gcc-11 #Load gcc which version is later than 8.5
CXX="nvc++"
LINKFLAG="-L/usr/lib64"
NVCFLAG="-O3 -std=c++20 -gpu=cc86 -Minline -fopenmp -cuda -stdpar=multicore --gcc-toolchain=gcc"
$CXX $NVCFLAG $LINKFLAG -c axpy.cu
$CXX $NVCFLAG $LINKFLAG -c main.cpp
$CXX $NVCFLAG $LINKFLAG -c read_data.cpp
$CXX $NVCFLAG $LINKFLAG -c data_struct.cpp
$CXX $NVCFLAG $LINKFLAG -c VDW_Coulomb.cu
$CXX $NVCFLAG $LINKFLAG main.o read_data.o axpy.o data_struct.o VDW_Coulomb.o -o nvc_main.x
$ chmod 777 ./NVC_COMPILE
$ ./NVC_COMPILE
Installation on CentOS 7/RedHat 7
- install gcc (eg. installation of gcc-11)
$ sudo yum install devtoolset-11-gcc* $ source /opt/rh/devtoolset-11/enable
- install nvhpc
- install gRASPA
$ cd gRASPA-main/src_clean $ cp ../NVC_COMPILE ./ && vim NVC_COMPILE
Set NVC_COMPILE as followings:
#!/bin/bash
rm nvc_main.x
CXX="nvc++"
LINKFLAG="-L/usr/lib64"
NVCFLAG="-O3 -std=c++20 -gpu=cc86 -Minline -fopenmp -cuda -stdpar=multicore --gcc-toolchain=gcc"
$CXX $NVCFLAG $LINKFLAG -c axpy.cu
$CXX $NVCFLAG $LINKFLAG -c main.cpp
$CXX $NVCFLAG $LINKFLAG -c read_data.cpp
$CXX $NVCFLAG $LINKFLAG -c data_struct.cpp
$CXX $NVCFLAG $LINKFLAG -c VDW_Coulomb.cu
$CXX $NVCFLAG $LINKFLAG main.o read_data.o axpy.o data_struct.o VDW_Coulomb.o -o nvc_main.x
$ chmod 777 ./NVC_COMPILE
$ ./NVC_COMPILE