Re: [AMBER] cuda version not working

From: David A Case <>
Date: Thu, 11 Sep 2014 08:22:32 -0400

On Thu, Sep 11, 2014, Fabian Glaser wrote:
> I have recently compiled the amber12 cuda version, which works for
> minimizations and even for short dynamics equilibrations, but when
> trying to calculate production dynamics:
> -bash-4.1$ pmemd.cuda -O -i -p RIT_6mol_h_wat.prmtop
> -c RIT_6mol_h_wat_eq5.rst -o RIT_6mol_h_wat_md1.out -x
> RIT_6mol_h_wat_md1.mdcrd -r RIT_6mol_h_wat_md1.rst

> cudaGetDeviceCount failed CUDA driver version is insufficient for CUDA runtime version

I think you must be doing something different for the "short dyanmics" and for
"production dynamics": the error you see could not be caused by differences in
the input files (it never even gets as far as reading them.)

Double- and triple-check that you are using the same command line for both
types of simulations. Look at the output of "which pmemd.cuda" to make sure
you are running the correct executable.


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Received on Thu Sep 11 2014 - 05:30:02 PDT
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