From: Yasser Bruno Ruiz Blanco (ybruizblanco_at_gmail.com)
Date: Fri Apr 16 2021 - 04:15:08 CDT
I am trying to set up NAMD in a small dedicated cluster (20 nodes with AMD
EPYC 7402 processors) connected via Ethernet 1Gbps (no
high-performance network such as Infiniband or Omni path).
I have tried to run directly the prebuild version:
"NAMD_2.14_Linux-x86_64-netlrts". However, it produces errors related to
lack of authorization for accessing the nodes
I then tried to compile the code using MPI libraries but the jobs hang
I would be grateful to receive advice about the use of the prebuild version
in a cluster with the characteristics mentioned above. Or, some additional
guidelines for the compilation.
Also, could you comment on the expected scaling in such a cluster?
Kind regards. Stay healthy,
-- ___ Dr. Yasser B. Ruiz-Blanco Postdoctoral Researcher Computational Biochemistry Faculty of Biology University of Duisburg-Essen email: yasser.ruizblanco_at_uni-due.de ORCID: https://urldefense.com/v3/__https://orcid.org/0000-0001-5400-4427__;!!DZ3fjg!qeZG3pIPQIzDAKjiWsgBDNDPmDIyTLnaYkRHQqB4Pc2lK8ckoL2ePB0ajQ6mlWqdkA$
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