Re: [AMBER] trouble running pmemd.cuda

From: Brian Radak <brian.radak.accts.gmail.com>
Date: Thu, 26 Mar 2015 09:41:38 -0500

The nvidia install seems to differentiate those as 32/64 bit libraries.
Anyway, I've been including both now.

Noting how obnoxious things can be with stray library files, etc. I just
re-installed /everything/ from a clean install. There are now no signs
of different driver or cuda toolkit versions on my computer.

I installed both the driver and cuda 6.5 with the run script from the
nvidia website (this was a slightly nuanced affair on Ubuntu 14.04 given
my hardware). However, I still get the same error:

cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol

I also tried manually running the cuda/4096wat test; unfortunately there
wasn't much more helpful output than that above:

|------------------- GPU DEVICE INFO --------------------
|
| CUDA_VISIBLE_DEVICES: not set
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Quadro K2200
| CUDA Device Global Mem Size: 4095 MB
| CUDA Device Num Multiprocessors: 5
| CUDA Device Core Freq: 1.12 GHz
|
|--------------------------------------------------------


| Conditional Compilation Defines Used:
| PUBFFT
| BINTRAJ
| CUDA
| EMIL

| Largest sphere to fit in unit cell has radius = 24.800




On 03/25/2015 01:49 PM, Jason Swails wrote:
>> 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

-- 
Brian Radak
Postdoctoral Scholar
Gordon Center for Integrative Science, W323A
Department of Biochemistry & Molecular Biology
University of Chicago
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812
email: radak.uchicago.edu
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Received on Thu Mar 26 2015 - 08:00:07 PDT
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