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| TEKLA2 - SENDING VASP CALCULATIONS
| | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[VASP]] |
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| Connect a ssh session to tekla2:
| | TEKLA2 [[SENDING CALCULATIONS]] |
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| $ ssh your_user_name@tekla2.iciq.es
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| Sending calculations:
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| Make a script like the script bellow this lines an change:
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| :$NAME as your own script name
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| :$PE can be : c4m8 | c8m24
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| :$PROCESSORS as the number of processors
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| :$VASPVERSION can be: 4.6 | 5.2
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| #!/bin/bash
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| # - Dra. Nuria's Lopez Group -
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| ##########################################
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| # SGE Parameters
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| ##########################################
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| #$ -N $NAME
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| #$ -pe $PE_mpi $PROCESSORS
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| #$ -cwd
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| touch $JOB_NAME.$JOB_ID
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| cat $TMP/machines >> $JOB_NAME.MACHINES.$JOB_ID
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| #$ -o $JOB_NAME.o$JOB_ID
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| #$ -e $JOB_NAME.e$JOB_ID
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| #$ -S /bin/bash
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| ##########################################
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| # Load Evironment Variables
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| ##########################################
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| . /etc/profile.d/modules.sh
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| module load vasp/$VASPVERSION
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| ##########################################
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| # Running Jod
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| ##########################################
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| export OMP_NUM_THREADS=1
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| mpirun -np $NSLOTS vasp
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