AMBER Archive (2002)

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

From: Tadashi Takemori (takemori_at_bk.tsukuba.ac.jp)
Date: Tue Dec 17 2002 - 01:11:14 CST

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