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VASP Calculation Errors

This entry was posted by on Monday, 29 October, 2012 at

UPDATE: The VASP binaries that generate incorrect results have been DELETED.

One of the versions of VASP installed on all RHEL6 clusters can generate incorrect answers.
The DFT energies calculated are correct, but the forces may not be correct.

The affected vasp binaries are located here:
/usr/local/packages/vasp/5.2.12/mvapich2-1.6/intel-12.0.0.084/bin/vasp
/usr/local/packages/vasp/5.2.12/mvapich2-1.7/intel-12.0.0.084/bin/vasp
/usr/local/packages/vasp/5.2.12/openmpi-1.4.3/intel-12.0.0.084/bin/vasp
/usr/local/packages/vasp/5.2.12/openmpi-1.5.4/intel-12.0.0.084/bin/vasp

All affected binaries were compiled with the intel/12.0.0.084 compiler.

Solution:
Use a different vasp binary – versions compiled with the intel/10.1.018 and intel/11.1.059 compilers have been checked for correctness.
Neither of those compilers generate incorrect answers on the test cases that discovered the error.

Here is an excerpt from a job script that uses a correct vasp binary:

###########################################################

#PBS -q force-6
#PBS -l walltime=8:00:00

cd $PBS_O_WORKDIR

module load intel/11.1.059 mvapich2/1.6 vasp/5.2.12
which vasp
#This “which vasp” command should print this:
#/usr/local/packages/vasp/5.2.12/mvapich2-1.6/intel-11.1.059/bin/vasp
#If it prints anything other than this, the modules loaded are not as expected, and you are not using the correct vasp.

mpirun -rmk pbs vasp
##########################################################

We now have a test case with known correct results that will be checked every time a new vasp binary is installed.
This step will prevent this particular error from occurring again.
Unless there are strenuous objections, this version of vasp will be deleted from the module that loads it (today) and the binaries will be removed from /usr/local/packages/ (in one week).

Thank you Ambarish for reporting this issue.

Let us know if you have any questions, concerns, or comments.

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