AMBER Archive (2006)

Subject: RE: AMBER: Test Failure during amber9 serial compilation

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Wed Apr 26 2006 - 04:23:24 CDT

Hi,

> By gcc 4.0.2 I assume you mean gfortran 4.0.2.

sorry for being not precise enough, what I meant is, I have gcc 4.0.2 and
ifc/ifort Version 8.0 installed. I configured for building with:

./configure -athlon ifort_ia32

so that gcc and ifort are the compilers in config.h

Run.nma and Run.nma_md pass the test.serial in my version.

> My suggestion of what is the cause of the problem is gfortran. To date it
> has been remarkably buggy and I don't think is mature enough yet to be

I don't have gfortran installed (as far as I know), but maybe the problem
comes from combining gcc and ifort.

I'm not sure if its save to believe the problem is contained to
Poisson-Boltzman-runs, I'll see if sander9 gives the same output as
sander8 for some of my calculations.

Regards,

Thomas
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