AMBER Archive (2008)

Subject: Re:AMBER: Compile AMBER 9 on TACC Ranger super computer

From: 张勇 (clarkzhy_at_mail.bnu.edu.cn)
Date: Thu Aug 14 2008 - 08:32:30 CDT

Hi, guys!

well. It is a little bit complex to compile Amber9 in some special platform.

In your case one. the error come from the "libmpichf90" file. Are you sure this
file locate on this direction:/share/home/00654/tg458141/local/mpich2-1.0.7/lib/
?

In your case two. it is clear taht C compiler can not be found. I suggest you to
use the icc( intel C compiler) and ifort(intel fortran compiler).

by the way, "-tp p7" or "-tp althon" is decided by the CPU of you supermachine.
Please use "man" command to check the option of pgf90 or ifort to ensure which is
followed to "-tp"

在您的来信中曾经提到:
>From: jialei <leijianyu_at_hotmail.com>
>Reply-To: amber_at_scripps.edu
>To: <amber_at_scripps.edu>
>Subject: AMBER: Compile AMBER 9 on TACC Ranger super computer
>Date:Wed, 13 Aug 2008 22:26:07 +0000
>
>
>
>
>
>
>
>Dear AMBER Users,
>
>
>
>
>
>I am trying to compile AMBER9 on the
>Texas Advance Computing Center (TACC)'s Ranger machine
>(ranger.tacc.utexas.edu). I cannot complete compiling the parallel
>version. Could anyone please help me? Thank you very much. Here is the details of
my problems:
>
>
>
>Ranger has AMD Opteron processes. So I
>set the configuration to “./configure -mpich2 -opteron pgf90”.
>
>
>
>Due to problems of using native MPI
>programs on ranger (mvapich2 and openmpi), I have compiled a version
>of Mpich2 in my local directory with the pgi compilers. And I used
>this Mpich2 to compile AMBER9.
>
>
>
>The AMBER9 parallel compilation process
>stopped with the follow error message:
>
>
>
>“ /usr/bin/ld: skipping incompatible
>/share/home/00654/tg458141/local/mpich2-1.0.7/lib/libmpichf90.a when
>searching for -lmpichf90
>/usr/bin/ld: cannot find -lmpichf90
>make[1]: *** [sander.MPI] Error 2”
>
>
>
>On the AMBER reflector, Dr. Ross Walker
>suggested that compiling mpich2 and AMBER9 in the 32bit setting may solve
>the problem. So I tried to compile mpich2 and AMBER9 again by setting
>'-tp p7' to force 32bit compilation. However, same error messages
>were obtained when compiling AMBER9.
>
>
>
>
>When I tried to use intel 10.1 compiler
>on Ranger to compile Mpich2 and AMBER9, I got the following error message:
>
>
>
>“ checking for C compiler default
>output file name... a.out
>checking whether the C compiler
>works... configure: error: cannot run C compiled programs.
>If you meant to cross compile, use
>`--host'.
>See `config.log' for more details.”
>
>
>
>Any suggestions are appreciated.
>
>
>
>Sincerely,
>
>
>
>Lei Jia
>
>_________________________________________________________________
>多个邮箱同步管理，live mail客户端万人抢用中
>http://get.live.cn/product/mail.htm

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