[QE-users] pw.x job stops before scf cycle

[fabrizio.silveri at gemmate-technologies.com]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230419/4089032e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qe.out
Type: application/octet-stream
Size: 10773 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230419/4089032e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LiIn_001In_2x2.in
Type: application/octet-stream
Size: 3811 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230419/4089032e/attachment-0001.obj>