On Thu, 2014-09-11 at 12:39 +0300, Fabian Glaser wrote:
> Hi,
>
> 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:
>
> # Production MD: Constant Volume, 2 ns each
> &cntrl
> ntx=5, irest=1,
> iwrap=1,
> ntxo=1, ntpr=1000, ntwx=500, ntwv=0, ntwe=0,
> ntc=2, ntf=2,
> ntb=1, cut=9.0,
> ntt=3, temp0=300.0, gamma_ln=4.0,
> nstlim=1000000, dt=0.002,
> /
>
> I get the following error:
>
> -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
This gives you the problem (which is not an Amber problem at all,
actually). Your driver is too old for the CUDA runtime (cudart).
Update your driver.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Sep 11 2014 - 05:00:02 PDT
