Problem with VIBRATIONAL ANALYSIS memory when job submitted in cluster

Somananda Sanyal somanand... at gmail.com
Thu Sep 20 10:58:31 CEST 2018


Dear CP2K developers,

  I am trying to run a VIBRATIONAL ANALYSIS calculation on an organic dimer
as well as a cluster of the same and I am facing issues with the memory
when it is submitted in the cluster. I have done an optimization
calculation and the optimized geometry is being used for the frequencies
(input and geometry attached). However, when I am running the same job in
my desktop (serial job) it runs fine without any issues though the memory
used is a bit high. In the cluster (using 24 processors) it creates almost
20 similar output files and gets killed within a few seconds.
How can I optimise the memory part since I need to run them in the cluster,
desktop takes very long time.

Any suggestion will be really helpful.

Thanks and regards,
Somananda

-- 
*Somananda Sanyal, PhD*






*Post Doctoral Research FellowDepartment of Chemistry and Polymer
SciencesRoom No. 1002, De Beers Building,Stellenbosch UniversityPrivate Bag
X1, Matieland, 7602Stellenbosch, South Africa.Email (work):*
san... at sun.ac.za
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