From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon Sep 14 2015 - 08:34:39 CDT

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.