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

From: (unknown charset) 余青芬 <qf.yu.siat.ac.cn>
Date: Wed, 18 Jun 2014 18:03:55 +0800 (GMT+08:00)

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 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
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Received on Wed Jun 18 2014 - 03:30:03 PDT
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