VASP 5.4.4 hangs when restarting from large WAVECAR

[call_me_Al]

Hi everyone,

I have vasp.5.4.4 compiled with gfortran on an intel cluster.

The electronic convergence and other features seem to run well.

However, there seems to be a problem when I try to restart from a previously converged WAVECAR, especially is it is too large. I have considered memory etc. but this seems to be ok. (only using about 20% of the node memory). The code usually hangs on a kpoint or at:

Code: Select all

 k-point ** :   0.4375-0.4375 0.4375  plane waves:    9258

 maximum and minimum number of plane-waves per node :	   2352     2283

 maximum number of plane-waves:      9306

If I reduce the calculation (no of kpoints for example) it can restart, but is much slower than the original run that produced the WAVECAR. I am not sure if this is a problem with compilation, memory, my physical case or something else. I have compiled successfully with gcc 5.3.0 3.2-gcc5/bin/mpif90

Any ideas welcome.

[merzuk.kaltak]

Using gfortran and OpenMPI results in relatively slow VASP binaries. A factor of two (or more) in speed up can be expected using the Intel compiler suite,
respectively the Intel MKL.
Please take a look at following website about supported toolchains for VASP 6,
the GNU+MKL setup works for version 5.4.4 as well:
wiki/index.php/Toolchains