cpptraj

[root@rockylinux9 ~]# cd /apps/src
[root@rockylinux9 src]# git clone https://github.com/Amber-MD/cpptraj
[root@rockylinux9 src]# cd cpptraj
 
[root@rockylinux9 cpptraj]# mkdir /apps/cpptraj
 
[root@rockylinux9 cpptraj]# dnf --enablerepo=devel install openblas-devel
 
 
[root@rockylinux9 cpptraj]# module load cuda/11.8
 
[root@rockylinux9 cpptraj]# module load ambertools/23.6
 
(1080をお持ちなら sm_61)
 
[root@rockylinux9 cpptraj]# SHADER_MODEL=sm_61 ./configure --prefix=/apps/cpptraj -openmp -cuda -openblas --with-blas=/usr gnu
 
[root@rockylinux9 cpptraj]# make