Script-vasp-tekla: Difference between revisions
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New page: #!/bin/bash #$ -N NAME # # pe request #$ -pe c1 16 cd /home/nlopez/WD #WD=working directory cp CONTCAR_name POSCAR awk '{for (i=1; i<=$2; i++){print $1}}' $PE_HOSTFILE > machinefile ... |
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Script VASP-TEKLA-[[current version]] | |||
#!/bin/bash | #!/bin/bash | ||
Revision as of 13:33, 12 May 2010
Script VASP-TEKLA-current version
- !/bin/bash
- $ -N NAME
- pe request
- $ -pe c1 16
cd /home/nlopez/WD
- WD=working directory
cp CONTCAR_name POSCAR
awk '{for (i=1; i<=$2; i++){print $1}}' $PE_HOSTFILE > machinefile
/usr/bin/mpirun -np 16 -machinefile machinefile /usr/local/bin/vasp
mv OSZICAR OSZICAR_name mv OUTCAR OUTCAR_name mv CONTCAR CONTCAR_name mv CHG CHG_name mv CHGCAR CHGCAR_name