cluster:215
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cluster:215 [2024/11/01 15:42] hmeij07 [Structure] |
cluster:215 [2025/02/06 15:11] (current) hmeij07 [AutoDock-GPU] |
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| - | ===== AutoDock-GPU | + | ===== ChimeraX |
| - | * https://github.com/ | + | * https://www.rbvi.ucsf.edu/chimerax/ |
| - | * cuda-11.6 only; amber128 and test queues | + | * installed on sharptail2 |
| - | * gcc 9 needed with openmp | + | |
| - | * module load AutoDock-GPU/ | + | ===== Magma ===== |
| - | * ls -l /share/apps/CENTOS8/ohpc/ | + | |
| + | * https:// | ||
| + | * Magma is a large, well-supported software package designed for computations in algebra, number theory, algebraic geometry, and algebraic combinatorics. | ||
| + | * The binary is linked into $PATH via '' | ||
| + | * < | ||
| + | * tinymem (n46-n59) | ||
| + | * mw128 (n60-n77) | ||
| + | * amber128 (n78) | ||
| + | * test (n100-n101) use for interactive short debug runs or production jobs | ||
| + | * mw256 (n102-n107) | ||
| + | * mwgpu256 (n108-n117) | ||
| < | < | ||
| - | module load cuda/11.6 | + | [hmeij@cottontail2 ~]$ which magma |
| + | /usr/ | ||
| - | gcc --version | + | [hmeij@cottontail2 ~]$ magma -h |
| - | 9.2.0 | + | Usage: magma [-d] [-l limit] [-b] [-n] [-s startfile] [-S seed] [-r workspace] [-c package] [-e|-E commands] [filelist] |
| - | export | + | export |
| - | export | + | export |
| - | make DEVICE=GPU | + | [root@n103 ~]# magma |
| + | Magma V2.28-16 | ||
| - | [hmeij@n100 bin]$ ll | + | +-------------------------------------------------------------------+ |
| - | total 1696 | + | | This copy of Magma has been made available through a | |
| - | -rwxr-xr-x 1 hmeij its 288080 Nov 1 11:29 adgpu_analysis | + | | |
| - | -rwxr-xr-x 1 hmeij its 1444488 Nov 1 11:30 autodock_gpu_128wi | + | | | |
| + | | | ||
| + | | | | ||
| + | | covering U.S. Colleges, Universities, | ||
| + | | and their students, faculty, and staff | | ||
| + | +-------------------------------------------------------------------+ | ||
| - | both respond | + | Type ? for help. Type < |
| + | > | ||
| + | </ | ||
| + | |||
| + | ===== AutoDock-GPU ===== | ||
| + | |||
| + | * cuda-12.6 only added | ||
| + | * mwgpu256 queue | ||
| + | * gcc 9 needed for openmp | ||
| + | * module load autodock/ | ||
| + | * / | ||
| + | |||
| + | * https:// | ||
| + | * cuda-11.6 only; amber128 and test queues | ||
| + | * gcc 9 needed with openmp | ||
| + | * module autodock-gpu/ | ||
| + | ls -l / | ||
| + | |||
| + | < | ||
| + | |||
| + | [hmeij@n100 ~]$ ls -l / | ||
| + | -rwxr-xr-x 1 hmeij its 288080 Nov 1 11:29 adgpu_analysis | ||
| + | -rwxr-xr-x 1 hmeij its 1444488 Nov 1 11:30 autodock_gpu_128wi | ||
| + | |||
| + | [hmeij@n100 ~]$ module load autodock-gpu/ | ||
| + | [hmeij@n100 ~]$ autodock_gpu_128wi --version | ||
| + | AutoDock-GPU version: v1.6-release | ||
| </ | </ | ||
cluster/215.1730475742.txt.gz · Last modified: 2024/11/01 15:42 by hmeij07
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