AMBER Archive (2005)

Subject: Re: AMBER: compiler for amber8 on opteron

From: Noriyuki Yamaotsu (yamaotsun_at_pharm.kitasato-u.ac.jp)
Date: Thu Mar 17 2005 - 19:50:24 CST

Performance on Opteron

ifort >> pgi >> gcc

1. You should download Intel Fortran Compiler 8.1 and Intel C++ compiler
8.1.

2. You should make MPICH for Intel Compilers.

3. If you want to compile AMBER 8 on AMD Opteron as Intel EM64T using Intel
Compilers, you make config.h with './configure -mpich -p4 ifort'.
    And, you should change from '-L$(XHOME)/lib' to '-L$(XHOME)/lib64' on
'src/leap/src/leap/Makefile'

Noriyuki Yamaotsu

Laboratory of Physical Chemistry for Drug Design
School of Pharmaceutical Sciences, Kitasato University
5-9-1 Shirokane, Minato-ku, Tokyo 108-8641 Japan
E-mail: yamaotsun_at_pharm.kitasato-u.ac.jp
TEL: +81-3-3444-3548
FAX: +81-3-3440-5246

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