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GAMESS-USGAMESS-US programos versija 11 AUG 2011 (R1) yra instaliuota kataloguose /soft/GAMESS-sockets-Aug112011R1 ir /soft/GAMESS-mpi-Aug112011R1.
Daugiau informacijos apie GAMESS-US kūrėjų puslapyje. Tipiškas darbo su GAMESS scenarijus$ ssh rolnas@uosis.mif.vu.lt rolnas@uosis.mif.vu.lt's password: Linux linux4 2.6.32-5-xen-amd64 #1 SMP Mon Jan 16 20:48:30 UTC 2012 x86_64 ... Last login: Fri Mar 9 14:49:50 2012 from matrix.mif linux4:~> klist Ticket cache: FILE:/tmp/krb5cc_1001 Default principal: rolnas@MIF Valid starting Expires Service principal 03/10/12 11:07:02 03/11/12 11:06:58 krbtgt/MIF@MIF linux4:~> ssh cluster Linux lxibm102 2.6.32-5-amd64 #1 SMP Mon Jan 16 16:22:28 UTC 2012 x86_64 ... Last login: Fri Mar 9 15:07:01 2012 from linux4.mif lxibm102:~> mkdir -p /scratch/lustre/rolnas/gamess lxibm102:~> cd /scratch/lustre/rolnas/gamess lxibm102:/scratch/lustre/rolnas/gamess> cp ~/gamess/tests/exam01.inp . lxibm102:/scratch/lustre/rolnas/gamess> ls -l total 0K -rw-r--r-- 1 rolnas rolnas 1136 Mar 25 2006 exam01.inp lxibm102:/scratch/lustre/rolnas/gamess> gms -c alpha -q long -p 12 -w 1:0:0 exam01.inp Submitting GAMESS job exam01.inp using 12 cores... sbatch -N1 -c12 -J exam01 -C alpha -p long -o /dev/null -e /dev/null exam01.pbsjob Submitted batch job 235 unset echo Please do not erase exam01.script until after the SLURM job ends. lxibm102:/scratch/lustre/rolnas/gamess> squeue JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON) lxibm102:/scratch/lustre/rolnas/gamess> ls -l total 88K -rw-r--r-- 1 rolnas rolnas 14141 Mar 10 11:09 exam01.dat -rw-r--r-- 1 rolnas rolnas 1136 Mar 25 2006 exam01.inp -rw-r--r-- 1 rolnas rolnas 67379 Mar 10 11:09 exam01.log lxibm102:/scratch/lustre/rolnas/gamess> cp exam01.dat exam01.log ~/gamess/tests/ lxibm102:/scratch/lustre/rolnas/gamess> logout Connection to cluster closed. linux4:~ logout Connection to uosis.mif.vu.lt closed. |
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