Editing VASP-MGCM (solvation module) (section)

===Tekla===

In Tekla, the code can be found in the folder: ''/home/yzhou/software/vasp53mgcm_yc''

You may either run it directly from there, adding ''export PATH=/home/yzhou/software/vasp53mgcm_yc:$PATH'' into your submission script, or copy the folder into your teklahome (e.g. making your own "software" folder).

The version you should use is ''vasp100lmto3'' (see explanation below)

Further, you need to call certain modules
  module load Intel_MKL/14.0.2.144 
  module load Intel_Parallel_XE_Cluster/2017  
  module load Intel_Compiler_Suite/14.0.2.144 


'''Jobscript for Tekla:'''

 #!/bin/bash
 #   - Prof. Lopez Group  -
 ##########################################
 # SGE Parameters
 ##########################################
 #$ -S /bin/bash
 #$ -N '''jobname'''
 #$ -masterq c24m128ib.q
 #$ -pe c24m128ib_mpi 24
 #$ -cwd
 #$ -M '''yourmail'''r@iciq.es
 #$ -m ae
 #$ -o $JOB_ID.out 
 #$ -e $JOB_ID.err
 ##########################################
 # Load Evironment Variables
 ##########################################
 . /etc/profile.d/modules.sh
 module load Intel_Parallel_XE_Cluster/2017
 module load Intel_MKL/14.0.2.144
 module load Intel_Compiler_Suite/14.0.2.144
 export PATH=/home/'''yourhome'''/software/vasp53mgcm_yc:$PATH
 export OMP_NUM_THREADS=1
 ###########RUN JOB########################
 mpirun -np $NSLOTS vasp100lmto3 
------------------------------------------------------------

There are several versions of VASP compiled with different level(O0 and O3) of optimization. The higher opt level, i.e. ''vasp100lmto3'' version usually runs faster. 
In one of my test, O3 version is about three times faster than O0 version; some other times the improvement may be very little. 

If you encounter some strange errors, especially on C28 nodes, you may try the version without optimization(vasp*O0). (Most of the strange errors on C28 is have nothing to do with MGCM, the standard version (without solvent modification) also has the same error. For this kind of errors, you may fix them by setting NPAR=4,7, or remove it)).