VASP-MGCM
The VASP-MGCM (Vasp-Multigrid Continuum Model) was compiled in the VASP 5.3.3 version (normal and gamma version). To perform a calculation of a solvated system PLEASE read first the attached pdf guide. After that, one needs to slightly modify the running script. The two only lines to be changed are those corresponding to the module and executable calls. For some reason (most likely due to the different fortran libraries used in the queues) the code runs at a reasonable computational cost in the c8m24.q. If there is enough space in this queue run your calculation there, otherwise use the c24m128ib.q although the speed is much lower there at this moment.
Example of a script to launch a VASP-MGCM calculation in the c8m24.q with the VASP 5.3.3 version:
- !/bin/bash
- - Dr. Nuria Lopez Group -
- SGE Parameters
- $ -S /bin/bash
- $ -N example1
- $ -cwd
- $ -masterq c8m24.q
- $ -pe c8m24_mpi 8
- $ -m ae
- $ -o o_$JOB_NAME.$JOB_ID
- $ -e e_$JOB_NAME.$JOB_ID
- Load Evironment Variables
. /etc/profile.d/modules.sh module load vasp/5.3.3-mgarciar
- Running Job
export OMP_NUM_THREADS=1
echo $PWD >> o_$JOB_NAME.$JOB_ID echo $TMP >> o_$JOB_NAME.$JOB_ID
mpirun -np $NSLOTS vasp_mgcm
Example of a script to launch a VASP-MGCM calculation in the c8m24.q with the VASP 5.3.3 version (gamma-version):
- !/bin/bash
- - Dr. Nuria Lopez Group -
- SGE Parameters
- $ -S /bin/bash
- $ -N example2
- $ -cwd
- $ -masterq c8m24.q
- $ -pe c8m24_mpi 8
- $ -m ae
- $ -o o_$JOB_NAME.$JOB_ID
- $ -e e_$JOB_NAME.$JOB_ID
- Load Evironment Variables
. /etc/profile.d/modules.sh module load vasp/5.3.3-mgarciar-GAMMA
- Running Job
export OMP_NUM_THREADS=1
echo $PWD >> o_$JOB_NAME.$JOB_ID echo $TMP >> o_$JOB_NAME.$JOB_ID
mpirun -np $NSLOTS vasp_mgcm