Re: [AMBER] trouble running pmemd.cuda

From: Jason Swails <>
Date: Wed, 25 Mar 2015 14:49:52 -0400

> On Mar 25, 2015, at 2:46 PM, Brian Radak <> 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
> /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...


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