From: Kukol, Andreas (a.kukol_at_herts.ac.uk)
Date: Fri May 15 2015 - 05:07:55 CDT
I obtained the precompiled namd binary for Windows and I am trying to run it using 4 CPU cores:
>c:\NAMD_2.9_Win64-MPI\namd2.exe +p4 ionized.namd > ionized.log
However, I get the following error message:
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Unknown command-line option +p4
Also including a space '+p 4' does not work. Namd2 without +p works fine, but a bit slow.
This is the info from 'notes.txt' that was included in the download:
Windows, Mac OX X (Intel), and Linux-x86_64-multicore released binaries
are based on "multicore" builds of Charm++ that can run multiple threads.
These multicore builds lack a network layer, so they can only be used on
a single machine. For best performance use one thread per processor
with the +p option:
namd2 +p<procs> <configfile>
If I run namd2 without any input, I get the following info:
Charm++> Running on MPI version: 2.0
Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SI
Charm++> Running on non-SMP mode
Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21
 isomalloc.c> Disabling isomalloc because mmap() does not work
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (4-way SMP).
Charm++> cpu topology info is gathered in 0.000 seconds.
Info: NAMD 2.9 for Win64-MPI
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: for updates, documentation, and support information.
Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)
Info: in all publications reporting results obtained with NAMD.
Info: Based on Charm++/Converse 60400 for mpi-win64
Info: Built Mon Apr 30 14:30:56 CDT 2012 by jcphill on cs-dexterity
Info: Running on 1 processors, 1 nodes, 1 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.016 s
Any help would be appreciated.
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