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
What is the problem?
Any way to solve it?
Thanks a lot in advance,
Fabian
_______________________________
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
fglaser.technion.ac.il
Tel: +972 4 8293701
Fax: +972 4 8225153
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 11 2014 - 03:00:02 PDT
