RE: AMBER: compile error with pgf90

From: Ross Walker <>
Date: Fri, 2 Jun 2006 08:15:01 -0700

Hi Evan,

> pgf90 -c -tp p7 -Mscalarsse -Mvect=sse -Mflushz -fast -O3 -Mfree -
> module ../../sander -o ../obj/mkd
> os.o ../obj/mkdos.f
> PGF90-F-0000-Internal compiler error. search_ivuse: iv not found
> 154 (../obj/mkdos.f: 27)

> Any suggestions on what the problem may be and possible fixes or
> workarounds would be greatly appreciated.

Anything that reports internal compiler error should ring alarm bells. This
is a bug in the compiler and should probably be reported to the Portland
Group. That said it may be fixed in newer versions. What version of pgf90 do
you have? Do pgf90 -V

I get:

pgf90 6.1-3 64-bit target on x86-64 Linux
Copyright 1989-2000, The Portland Group, Inc. All Rights Reserved.
Copyright 2000-2006, STMicroelectronics, Inc. All Rights Reserved.

And this version works fine both on an EM64T Pentium machine and on
Opterons. Although you have to force 32 bit compilation to get amber to give
you the correct answers - there are problems in PGF90's 64 bit
implementation from testing I have done. The configure script should take
care of this - hence the -tp p7 option even on Opterons.

Anyway, try and see if you can download a newer version of the compiler from
the Portland Group website. Failing this you could try turning off
optimisation for the file mkdos.f or alternatively compile sander without
divcon support (most people would never need it in sander). This will mean
that you can't do AM1BCC charge calculations in antechamber but other than
that most things should work. I can provide you a makefile setup to do this
if you need it. But try getting the newer compiler first.

Or if that still fails you could always download the Intel compiler - this
works great on Opterons and you can compile in 64 bit mode with it. Another
option would be to get the free g95 compiler and use this to build
standalone divcon and the portland group compiler for everything else (with
the divcon support removed from sander).

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Sun Jun 04 2006 - 06:07:16 PDT
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