Re: [AMBER] trouble running pmemd.cuda

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 25 Mar 2015 14:49:52 -0400

> On Mar 25, 2015, at 2:46 PM, Brian Radak <brian.radak.accts.gmail.com> wrote:
>
> Ah yes, the compiling equivalent of "turning it off and on again."
> Unfortunately it looks like the result is the same.
>
> Double checking my CUDA_HOME, etc. settings:
>
>>> nvcc -V
> nvcc: NVIDIA (R) Cuda compiler driver
> Copyright (c) 2005-2014 NVIDIA Corporation
> Built on Thu_Jul_17_21:41:27_CDT_2014
> Cuda compilation tools, release 6.5, V6.5.12
>>> echo $CUDA_HOME
> /usr/local/cuda-6.5
>>> echo $LD_LIBRARY_PATH
> /home/radak/software/amber14/lib:/usr/local/cuda-6.5/lib64:/usr/local/cuda-6.5/lib
>
> The CUDA install instructions I found suggested the "lib64" addition above,
> but the AMBER install msg only suggests "lib". Is that all cool?

Both is probably better (my LD_LIBRARY_PATH is ...:/opt/cuda/6.5/lib:/opt/cuda/6.5/lib64:...). $CUDA_HOME/lib on my machine only contains the runtime libraries -- all of the other libraries (like libcufft and libcublas) are in lib64, and at least cufft is needed for pmemd.cuda...

HTH,
Jason

--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Mar 25 2015 - 12:00:06 PDT
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