Replica exchange problem

From: Julian David Baquero Contreras (
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
following error:
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

[0] Stack Traceback:
  [0: 0] namd2 0x150e6f7
  [0: 1] namd2 0x516dd3
  [0: 2] namd2 0x50c7b2
  [0: 3] 0x7fbfa0df909b __libc_start_main
  [0: 4] namd2 0x411935
Segment violation
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.
Universidad Nacional de Colombia.
Bogotá, Colombia.

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:14 CST