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