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  • the output of build.mrcc
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Error in ccsd algo

  • adamhorvath
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1 year 2 months ago #1402 by adamhorvath
Error in ccsd algo was created by adamhorvath
Dear Developers,We have just set up the new 2023 version on a new cluster. I ran two test calculations on a small system (CO2) using 30 and 50 cores at the DF-CCSD(T)=aug-cc-pVTZ level. Then I started to run the same calculations on bigger systems. Unfortunately, an issue occurred on this bigger system in the CCSD iterations, there was a fatal error in ccsd. Then, I restarted the calculation, which finished successfully. Could you help to identify if the problem is with the cluster (with some settings) or it is something else?I have attached the output. 
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1 year 1 week ago #1424 by i.s.ger
Replied by i.s.ger on topic Error in ccsd algo
Dear Adam,

Do you have an output of stderr? If you use SLURM, it should provide something like slurm-JOBID.err

Also, please, provide the output of the following command on node:

sysctl vm.overcommit_memory vm.overcommit_ratio

It will look like:

vm.overcommit_memory = 0
vm.overcommit_ratio = 50

Best regards,
Igor

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