AutoDock

[root@rockylinux ~]# mkdir /apps/autodock
[root@rockylinux ~]# cd /apps/autodock
[root@rockylinux autodock]# tar tvf ../src/autodocksuite-4.2.6-x86_64Linux2.tar
-rwxrwxr-x mp/dns       502399 2014-07-19 10:34 x86_64Linux2/autodock4
-rwxrwxr-x mp/dns       238411 2014-07-19 10:37 x86_64Linux2/autogrid4
 
[root@rockylinux autodock]# tar xf ../src/autodocksuite-4.2.6-x86_64Linux2.tar
 
[root@rockylinux autodock]# ls -lR
.:
total 0
drwxr-xr-x. 2 root root 40 Jan 30 03:55 x86_64Linux2
 
./x86_64Linux2:
total 728
-rwxrwxr-x. 1 124 104 502399 Jul 19  2014 autodock4
-rwxrwxr-x. 1 124 104 238411 Jul 19  2014 autogrid4
[root@rockylinux AutoDock]#

[root@rockylinux ~]# vi /apps/modulefiles/autodock
#%Module1.0
prepend-path PATH /apps/autodock/x86_64Linux2
 
[root@rockylinux ~]#

[illya@rockylinux ~]$ module use --append /apps/modulefiles
[illya@rockylinux ~]$ module load autodock
[illya@rockylinux ~]$ autodock4
usage: AutoDock         -p parameter_filename
                        -l log_filename
                        -k (Keep original residue numbers)
                        -i (Ignore header-checking)
                        -t (Parse the PDBQT file to check torsions, then stop.)
                        -d (Increment debug level)
                        -C (Print copyright notice)
                        --version (Print autodock version)
                        --help (Display this message)
 
 
[illya@rockylinux ~]$

[root@rockylinux ~]# export PATH=/usr/local/cuda-12.0/bin:$PATH
[root@rockylinux ~]# export GPU_INCLUDE_PATH=/usr/local/cuda-12.0/include
[root@rockylinux ~]# export GPU_LIBRARY_PATH=/usr/local/cuda-12.0/lib64
 
[root@rockylinux ~]# cd /apps/
[root@rockylinux apps]# git clone https://github.com/ccsb-scripps/AutoDock-GPU autodock-gpu
 
[root@rockylinux apps]# cd autodock-gpu
[root@rockylinux autodock-gpu]# 
[root@rockylinux autodock-gpu]# make DEVICE=CUDA
 
[root@rockylinux autodock-gpu]# ls -l bin/
total 968
-rwxr-xr-x. 1 root root 273368 Jan 30 04:29 adgpu_analysis
-rwxr-xr-x. 1 root root 714000 Jan 30 04:29 autodock_gpu_64wi
[root@rockylinux autodock-gpu]#