VASP-MGCM (solvation module)

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The VASP-MGCM (Vasp-Multigrid Continuum Model) available in tekla2 has been compiled in the VASP 5.3.3 version (normal and gamma version). To perform a calculation of a solvated system PLEASE read first the following pdf guide --> vasp_mgcm_guide.pdf. After that, the user needs to slightly modify the VASP running script. The two only lines that have to be changed are those corresponding to the module and executable calls. For some reason (most likely due to the different fortran libraries available in the tekla2 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 as compared to that in the c8.24.q (at present).

- Example of a script to launch a VASP-MGCM calculation in the c8m24.q with the VASP 5.3.3 version (normal 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

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- 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

---

For further details about the VASP-MGCM please read: J. Chem. Theory Comput., 2016, 12 (3), pp 1331–1341. If one has further questions send an e-mail to Dr. Miquel Garcia-Ratés (ask Nuria Vendrell for the e-mail address).

Yecheng's update

Editing......

I made some change to Miquel's code, removed the memory limit. This version can be run on Tekla and Marenostrum4. All the procedures are the same with previous. Nothing special action needs to take. But one has to load the right environment. I attached the jobs scripts here:

The script for Tekla:

The script for Marenostrum: