Running NAMD CUDA

From: Steven Cox (scox_at_renci.org)
Date: Fri Nov 04 2011 - 15:06:31 CDT

What do I need to do differently to run the NAMD CUDA binaries?

I've followed these instructions:
http://www.ks.uiuc.edu/Research/namd/2.7b2/ug/node70.html

But consistently get:
FATAL ERROR: Number of VDW types exceeds CUDA LJ_TABLE_SIZE

using a configuration that works with the CPU version.

log:
NAMD_2.8b1_Linux-x86_64-CUDA/namd2 +idlepoll config.conf
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Number of VDW types exceeds CUDA LJ_TABLE_SIZE

Charm++ fatal error:
FATAL ERROR: Number of VDW types exceeds CUDA LJ_TABLE_SIZE

This is in the list archive:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/14498.html

But appears unanswered.

Thanks for your help,

Steve

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