AMBER Archive (2002)

Subject: RE: sander (CAP) chokes on efc (Itanium2/Linux)

From: Karen Haskell (khaskell_at_atcc.necsys.com)
Date: Tue Dec 17 2002 - 16:05:31 CST

Are you using Amber 7?

See the Amber web page under "Amber-related links" to download
files and instructions we (at NEC) used to build Amber 7 on
Itanium. The files and instructions you want to look at are for
the NEC_TX systems. This was initially done on Itanium but
should be fine for Itanium2. If you have any further questions
please contact us.

--------------------------------------------------
  Karen Haskell
--------------------------------------------------
  NEC Solutions (America), Inc.
  Advanced Technology Computing Center
  4200 Research Forest Drive, Suite 400
  The Woodlands, TX 77381-4257

  E-mail: khaskell_at_atcc.necsys.com
  Phone: 281-465-1529
  Fax: 281-465-1599
--------------------------------------------------

-----Original Message-----
From: Tadashi Takemori [mailto:takemori_at_bk.tsukuba.ac.jp]
Sent: Tuesday, December 17, 2002 1:11 AM
To: amber-request_at_heimdal.compchem.ucsf.edu;
amber_at_heimdal.compchem.ucsf.edu
Subject: sander (CAP) chokes on efc (Itanium2/Linux)

I have compiled AMBER on an Itanium2/Linux machine using the
Intel
Fortran Compiler that comes by the name of 'efc' instead of 'ifc'
by
just making a symbolic link ifc -> efc and using Machine.ifc.
The test
runs passed perfectly on most items but failed dismally on a
small
number of items notably in Run.cap in nonper, reporting a series
of
question marks '?????????' instead of numbers (indicating the
number
blew up). Given that the same program works perfectly in most
runs but
blows up completely in others, I suspect this is a compiler
issue, or
some slight unintended/unannonced modification in the Fortran
grammar
from ifc to efc. Can you possibly provide me with some helpful
information (e.g. a Machine file specifically tuned for use with
efc/Red
Hat Linux)?

Thank you.

Tadashi Takemori
Institute of Materials Science,
University of Tsukuba,
Tsukuba Ibaraki 305-8573, Japan
tel: +81-298-53-5312