Re: [AMBER-Developers] problems in buildling pbsa.cuda

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Thu, 6 Apr 2017 22:55:00 -0400

Hi,

On Thu, Apr 6, 2017 at 6:59 PM, Ruxi Qi <ruxiq.uci.edu> wrote:
> 1. I once encountered the same error. Indeed, this error is not because
> of linking CUSP library. It's nvcc that complains the outdated ICC
> version. Per the Nvidia official documents, CUDA 7.5 only supports ICC
> 15.0.0, as shown bellow:

This is not really the case, at least for Intel compilers version 14.
I was just able to compile pmemd.cuda from Amber 16 and
cpptraj/pmemd.cuda from amber17-with-patches with Intel V 14 compilers
and CUDA 7.5. I think this issue is really CUSP-related since as Brent
stated he was previously able to compile pmemd.cuda from Amber 16 with
Intel V12 compilers and CUDA 7.5.

>
> 3. Adding a --no-pbsa.cuda option is good for safety's sake in this
> release. I agree with Hai that we may put it built as default, since it
> generally follows the Nvidia CUDA installation rule.

Probably the best solution would be to add logic to 'configure' that
will disable pbsa.cuda if the Intel compiler version is not high
enough. May need to do the same thing for GNU compilers if there is a
similar issue.

-Dan

-- 
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Thu Apr 06 2017 - 20:00:03 PDT
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