[AMBER] cuda version not working

From: Fabian Glaser <fglaser.technion.ac.il>
Date: Thu, 11 Sep 2014 12:39:07 +0300


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
        ntx=5, irest=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

What is the problem?
Any way to solve it?

Thanks a lot in advance,


Fabian Glaser, PhD

Head of the Structural Bioinformatics section
Bioinformatics Knowledge Unit - BKU

The Lorry I. Lokey Interdisciplinary
Center for Life Sciences and Engineering
Technion - Israel Institute of Technology
Haifa 32000, ISRAEL

Tel: +972 4 8293701
Fax: +972 4 8225153

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Received on Thu Sep 11 2014 - 03:00:02 PDT
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