VASP 5.4.4 hangs when restarting from large WAVECAR
Posted: 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:
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.
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: 9306Any ideas welcome.