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verzija | modul | podrška | paralelizacija | Supek | Padobran |
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7.7 | scientific/turbomole/7.7 | CPU | OpenMP, MPI | | |
7.7.1 | scientific/turbomole/7.7.1 | CPU | OpenMP, MPI | | |
7.8 | scientific/turbomole/7.8 | CPU | OpenMP, MPI | | |
Službena dokumentacija
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Aplikaciju je moguće pokrenuti na oba pristupna čvora učitavanjem modula turbomole u terminalu i pozivom aplikacije (TmoleX23).
Code Block |
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title | Pokretanje aplikacije TmoleX |
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|
$ module load scientific/turbomole/7.7
$ TmoleX23 |
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Code Block |
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language | bash |
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title | PBS skripta |
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linenumbers | true |
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|
#!/bin/bash
#PBS -q cpu
#PBS -l ncpus=4
cd ${PBS_O_WORKDIR}
module load scientific/turbomole/7.7
export PARA_ARCH=SMP
export PARNODES=$OMP_NUM_THREADS
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PERL_BADLANG=0
jobex -level scf -ri -c 50 -energy 6 -gcart 3 |
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Code Block |
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language | bash |
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title | PBS skripta |
---|
linenumbers | true |
---|
|
#!/bin/bash
#PBS -q cpu
#PBS -l select=4
#PBS -l place=pack
cd ${PBS_O_WORKDIR}
module load scientific/turbomole/7.7
export PARA_ARCH=MPI
export PARNODES=$(cat ${PBS_NODEFILE} | wc -l)
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PERL_BADLANG=0
export TURBOTMPDIR=$TMPDIR
jobex -level scf -ri -c 50 -energy 6 -gcart 3 |
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