********> bugfix.7
Author: David Konerding
Date:   1 March, 2000

Programs: sander with mpich

This is more an advisory than a bugfix, but seems of comparable
value, so I am putting it here. -Bill Ross

To: amber@cgl.ucsf.edu
Subject: Issues with compiling AMBER6 (MPI) on Linux
Date: Wed, 01 Mar 2000 13:50:10 -0800

I have been using AMBER on Linux for some time now, and have
"historical" experience with various distributions, compilers,
and implementations of MPI.

Based on that experience, I would suggest the following minimum
software configuration if you want to use AMBER with Linux
(especially with MPI).

Linux kernel: 2.2.14
Compiler: gcc-2.95.2
MPI: MPICH 1.2.0
AMBER: AMBER6

Kernel versions previous to 2.2.14 have TCP and SMP issues which
adversely affect performance.

Compiler versions older than gcc-2.95.2 had bugs and problems.  Not all
the bugs are gone, but sander runs reliably with gcc-2.95.2.  note,
the features in PGCC (pentium pgcc) and EGCS (experimental gcc) have
been merged back into gcc, as of 2.95.

MPICH 1.1.2 had a number of bugs which prevented it from working correctly on Li
nux.  MPICH 1.2.0 fixes all these bugs and increases performance.

AMBER5 and older had some issues with Linux and MPI.  AMBER6 is much
more reliable than AMBER5 with Linux/MPI, and fixes a number of
bugs as well as supplying some useful new features.

If you are banging your head trying to compile AMBER, check your versions!
% uname -a
(for kernel version)

% gcc -v
(for compiler version)

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