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 md.in -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.
...dac
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Received on Thu Sep 11 2014 - 05:30:02 PDT
