On Mon, Jul 2, 2012 at 3:37 PM, qiqi <hova.1985.yahoo.com.cn> wrote:
> Hi Jason,
>
> Thank you very much for your reply.
> I did use the tutorial data to do the test calculation.
>
> I am running the calculation using AmberTools12 and Amber11.
> I think it only call the AmberTools12 in my GB/PB test calculation, right?
> Here are the information you mentioned.
>
Yes, it only uses AmberTools 12. In fact, it will refuse to use any Amber
11 programs unless you put "search_path=1" in the &general section of the
input file. Since you didn't, and there were no complaints about missing
programs, it did not try to use Amber 11.
>
> [root.moldyn ~]# uname -a
> Linux moldyn 2.6.18-238.9.1.el5 #1 SMP Tue Apr 12 18:10:13 EDT 2011 x86_64
> x86_64 x86_64 GNU/Linux
> [root.moldyn ~]# mpicc -V
> Intel(R) C Intel(R) 64 Compiler XE for applications running on Intel(R)
> 64, Version 12.0.0.084 Build 20101006
> Copyright (C) 1985-2010 Intel Corporation. All rights reserved.
>
This is weird. I have more or less the same compiler suites (12.0.1 and
12.0.3) on the same architecture (x86_64), and I had no issues. Do the
AmberTools 12 MMPBSA.py tests pass?
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jul 03 2012 - 21:00:02 PDT
