VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.
All executables are in /opt/crc/vasp. Most commonly used are:
Original parallel version
VASP 5.2.11: /opt/crc/vasp/5.2.11/vasp.5.2_2/vasp
Parallel version with vasp tools installed
VASP 5.2.11: /opt/crc/vasp/5.2.11/vasp.5.2_2_NEB/vasp
Here, the cost commonly used are GGA-PAW, LDA-PAW and PBE-PAW.
Scripts for post-processing VASP output can be found here: /afs/crc.nd.edu/user/w/wschnei1/bin
Submitting a job to SGE
Machine Parallel Example with vasp 5.2.11 (for short jobs change "*@@schneider" to short) using a 8-core machine:
!/bin/csh #$ -N jobname #$ -pe mpi-8 16 #$ -M NETID@nd.edu #$ -m abe #$ -q "*@@schneider" module load #setenv P4_GLOBMEMSIZE 268435456 #setenv P4_SOCKBUFSIZE 262144 echo job was accepted on: date set VASPBIN=/opt/crc/vasp/5.2.11/vasp.5.2_2_NEB/ mpiexec -n $NSLOTS $VASPBIN/vasp >! logfile.3
Machine Parallel Example with vasp 4.6 using a 8-core machine:
#!/bin/csh #$ -N job_name #$ -pe mpi-8 8 #$ -M NETID@nd.edu #$ -m abe #$ -q "*@@schneider" module load vasp setenv P4_GLOBMEMSIZE 268435456 setenv P4_SOCKBUFSIZE 262144 echo job was accepted on: date mpiexec -n $NSLOTS vasp >! logfile.2 echo Vasp has completed. date
Machine Parallel Example with vasp 5.2.11 using a 12-core machine:
#!/bin/csh #$ -N #$ -pe mpi-12 24 #$ -M NETID@nd.edu #$ -m abe #$ -q "*@@schneider module load vasp setenv P4_GLOBMEMSIZE 268435456 setenv P4_SOCKBUFSIZE 262144 echo job was accepted on: date mpiexec -n $NSLOTS vasp >! logfile echo Vasp has completed. date
- Runtime segmentation faults can occur if you use VASP v4 software to read VASP v5 input files.
See the official website: VASP