VMD-L Mailing List
From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon Sep 14 2015 - 08:34:39 CDT
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Chitrak,
>From the Opt. Bonded, set the NAMD bin just as you would when trying to perform the optimization. Open the TkCon (Extensions -> TkConsole) and type the following:
exec $::ForceFieldToolKit::BondAngleOpt::namdbin
Please respond with the output from the tkcon
Regards,
Christopher Mayne
On Sep 11, 2015, at 8:26 AM, Chitrak Gupta wrote:
> Hi there!
>
> I am working on the FFTK Bond optimization, and I got this error:
>
>
>
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Pair interaction calculation is not supported in CUDA version
>
> Charm++ fatal error:
> FATAL ERROR: Pair interaction calculation is not supported in CUDA version
>
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Pair interaction calculation is not supported in CUDA version
>
> Charm++ fatal error:
> FATAL ERROR: Pair interaction calculation is not supported in CUDA version
>
>
>
> I verified the NAMD binary I selected was namd2 (which is the CPU version). Is there some other setting to get it to use the CPU version?
>
>
>
> Regards,
> Chitrak.
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