Dear QE users,
I am currently experiencing problems with QE 7.1 on my company's cluster.
I am sending a relax calculation of a LiIn surface through a slurm workload
manager only to find that the job stops without sending any error message
right before the first scf cycle is started.
I've tried the same calculation on a colleague's cluster and it seems to
work fine, however I tried the input on mine with different k-point sampling
(including gamma), with different parallelization options and while
monitoring the used RAM (never uses more than 20% of available) but to no
avail: the job always stops with no error message, and the following "tail"
for the output file:
Estimated max dynamical RAM per process > 215.58 MB
Estimated total dynamical RAM > 10.11 GB
Initial potential from superposition of free atoms
starting charge 511.7335, renormalised to 512.0000
negative rho (up, down): 8.621E-03 0.000E+00
Starting wfcs are 448 randomized atomic wfcs
I attach the input and output files to this email for clarity. Do you have
an idea as to what can cause this issue and how I can resolve it?
Any help is greatly appreciated.
Best regards,
Fabrizio Silveri
qe.out
Description: Binary data
LiIn_001In_2x2.in
Description: Binary data
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