Hi,
I am simulating a rather small system with very demanding settings. I got 125 exit error from Slurm as you can see in the attachment. I tried to play with different parallelization schemas and reduced number of bands etc. but could not run more than 6min. It is likely that the memory is the issue but reducing the number of bands did not alleviate the problem.
I would appreciate the help
Regards,
Burak
Hello Burak,
I could reproduce this behavior and I am pretty sure that there is just not enough memory which needs to be allocated after some initialization period (6min in your case). Did you try to measure the memory usage for a simpler setup (less k-points, smaller ENCUT,...)?
Up until now I only performed rudimentary tests and I will need some more time to have a closer look. In the meantime, could you explain how you ended up with the current settings, in particular,
Code: Select all
PREC = High
ALGO = Exact
ENCUT = 1000
NBANDS = 1160
and also the k-points
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Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Gamma ! generate a Gamma centered grid
24 4 6 ! subdivisions N_1, N_2 and N_3 along recipr. l. vectors
0. 0. 0. ! shift of the mesh
Are you sure 24x4x6 is the right grid for the given structure? From the lattice vectors I would rather set something based on 4x2x1, i.e, the second number should be higher than the third one, right? Anyway, this may be unrelated to your problem.
All the best,
Andreas Singraber