Scripts for CPMD: Difference between revisions
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New page: To submit to CSUC pirineus <pre> #!/bin/bash # BSUB -J cpmd # BSUB -e cpmd.err # BSUB -o cpmd.log # BSUB -q short # BSUB -R pirineus # BSUB -n 2 # BSUS -N -u YOUREMAIL@iciq.es . /opt/modu... |
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mkdir -p $SCRATCH/$LSB_JOBID | mkdir -p $SCRATCH/$LSB_JOBID | ||
cp * $SCRATCH/$LSB_JOBID | cp * $SCRATCH/$LSB_JOBID | ||
# move to HOME and delete in scratch | |||
mv $SCRATCH/$LSB_JOBID $HOME/. | |||
</pre> | </pre> | ||
Revision as of 14:42, 27 April 2017
To submit to CSUC pirineus
#!/bin/bash # BSUB -J cpmd # BSUB -e cpmd.err # BSUB -o cpmd.log # BSUB -q short # BSUB -R pirineus # BSUB -n 2 # BSUS -N -u YOUREMAIL@iciq.es . /opt/modules/init/bash module load cpmd/4.1 cp 1-h2-wave.inp $TMPDIR #Input file cp *.psp $TMPDIR #Pseudopotentials cd $TMPDIR mpirun -np 2 /prod/CPMD/CPMD-4.1/bin/cpmd.x 1-h2-wave.inp > cpmd.out mkdir -p $SCRATCH/$LSB_JOBID cp * $SCRATCH/$LSB_JOBID # move to HOME and delete in scratch mv $SCRATCH/$LSB_JOBID $HOME/.
Jobs are sent to CSUC queue with the command
bsub< jobname.lsf
Do not forget the "<" or you will see the message that your job was submitted to the default "short" queue but in reality nothing happened.