VASP 5.4.4 hangs when restarting from large WAVECAR

Questions regarding compilation of VASP on various platforms.

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VASP 5.4.4 hangs when restarting from large WAVECAR

#1 Post by call_me_Al » Thu Jul 11, 2019 11:02 am

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.
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