From: Julian David Baquero Contreras (jdbaqueroc_at_unal.edu.co)
Date: Wed Sep 02 2020 - 13:13:59 CDT
I have been trying to perform a protein-ligand calculation using replica
exchange, since I did the system on the CHARM-GUI web. But I get the
Charm ++: standalone mode (not using charmrun)
Charm ++> Running in Multicore mode: 12 threads (PEs)
------- Partition 0 Processor 0 Exiting: Called CmiAbort ------
Reason: + partitions other than 1 is not allowed for multicore build
 Stack Traceback:
[0: 0] namd2 0x150e6f7
[0: 1] namd2 0x516dd3
[0: 2] namd2 0x50c7b2
[0: 3] libc.so.6 0x7fbfa0df909b __libc_start_main
[0: 4] namd2 0x411935
I am doing this from a single node since I have the NAMD version
2.14_Linux-x86_64-multicore. The command I use is the following:
namd2 + p12 + replicas 12 fep_site.conf --source FEP_remd_softcore.namd +
stdout output_site /% d / job0.% d.log
If I add the charmrun command the exact same thing happens how could I
perform this calculation using this single node?
Thank you very much, I look forward to a prompt reply.
-- Julián David Baquero Contreras. Químico. Universidad Nacional de Colombia. Bogotá, Colombia.
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