Re: [AMBER] sebomd and qmmm2 test failing in serial/parallel for Amber14

From: Gerald Monard <Gerald.Monard.univ-lorraine.fr>
Date: Wed, 18 Jun 2014 21:44:13 +0200

Hi,

I have compiled gcc-4.8.1 and gcc-4.8.2 on a Scientific Linux 5.7
(equivalent to CentOS 5.7). With gcc-4.8.1, the sebomd test fails (I
checked only sebomd tests). With gcc-4.8.2, sebomd tests don't fail.
I would then suggest upgrading your gcc version...

Gerald.

On 06/18/2014 12:03 PM, 余青芬 wrote:
> Dear Gerald,
>
> I try compiling with the default gcc-4.1.2 on CentOS 5.1, and the sebomd test errors in serial and parallel (2, 4 and 8 processes) persist. It is appreciated if you could send me some putative fixes for the sebomd part.
>
> We currently cannot update the CentOS, and I didn't compile with Intel or PGI.
>
> Furthermore, there are more test errors using gcc-4.1.2 than using gcc-4.8.1. It seems that Amber14 does not compile properly with the default gcc-4.1.2.
>
> Qingfen
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> --
> Qingfen Yu
> Center for High Performance Computing
> Shenzhen Institutes of Advanced Technology
> Chinese Academy of Sciences
> 1068 Xueyuan Avenue, Shenzhen University Town
> Shenzhen, P.R. China, 518055
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>

-- 
____________________________________________________________________________
  Prof. Gerald MONARD
  SRSMC, Université de Lorraine, CNRS
  Boulevard des Aiguillettes B.P. 70239
  F-54506 Vandoeuvre-les-Nancy, FRANCE
  e-mail : Gerald.Monard.univ-lorraine.fr
  tel.   : +33 (0)383.684.381
  fax    : +33 (0)383.684.371
  web    : http://www.monard.info
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Received on Wed Jun 18 2014 - 13:00:02 PDT
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