2011/8/21 Ross Walker <ross.rosswalker.co.uk>
>
>
> Hence most things in AMBER are mostly tuned for NVT (and NPT) with ntt=1.
>
>
> pmemd.cuda with NTT=3 doesn't work now after recompiling with the new
patch. older version of amber11/at14 without boosting patch works well on
GTX285/580. Newer one does not.
./gpu-local-equil.sh: line 9: 12081 Segmentation fault $cmd
If ntt is switched to 1, all goes fine. There is very scarce information
about the error in the stderr. It doesn't seem to be connected with memory
malloc.
--
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Sun Aug 21 2011 - 10:30:02 PDT
