CP2K

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.

Installed Version

  • 6.1.0 with OpenMPI 3.0.0 GCC and Intel MKL

Serveral files for testing are located in 

${CP2K_HOME}/tests

CP2K is compiled only for new processor generation. it doesn't work on mesologin1/mesologin1 Please use mesoshared for postprocessing if needed.

Using CP2K

Here is an example of SGE script to use.

cp2k.sge
#!/bin/bash 
#----------------CHANGE-ONLY-HERE---------------------
#$ -pe mpi 32
#--------------^ (CPUs NUMBER)
#$ -l h_vmem=4G 
 
#$ -q parallel.q
#-------^(queue to use)
#$ -N CP2K
#-------^ (JOB NAME)
INPUT_MODEL=C.inp  
#-------^ (Input File)
 
#$ -cwd
#$ -V
#$ -o compute.$JOB_ID.out -j y
 
module load cp2k/2.4.0
 
mpirun -np $NSLOTS cp2k.popt  -i $INPUT_MODEL  
 

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