RE: amber-developers: G95 64 bit problems.

From: Ross Walker <>
Date: Tue, 28 Mar 2006 18:01:13 -0700

> > g95 x86_64 - 32 bit no MKL = Pass
> > g95 x86_64 - 32 bit MKL 8.0.2 = Pass
> > g95 x86_64 - 64 bit no MKL = Fails on cytosine and all
> LES_GB tests
> > - testing ended at ptraj with a seg fault. See attached Log file.
> What do you mean by "32 bit" and "64 bit" here? Are you
> referring to the
> default size of integers? Certainly one should hardly be surprised if
> default integers of 64 bits mess things up, especially if
> system libraries
> and C-compiled code are not all compiled exactly the same way.

Yes I am refering to the default integer size, there are two versions of
for x86_64 a version that defaults to 32 bit integers and a version that
defaults to 64 bit integers. I have both 32 bit and 64 bit system
installed and yet linking against the 64 bit system libraries and the 64
MKL libraries with the 64 bit integer default compiler it still doesn't
work. I think this is probably related to problems with the compiler
so perhaps we should just add a note in the INSTALL script to use the
32 bit integer version of g95 unless you really need 64 bit integers and
> > targetted MD fails with a DGEEV error and all of the divcon
> tests also fail
> > with Double Linked List Corruption Errors???
> >
> ?? What do these errors look like?

cd qmmm2/lysine_PM3; ./Run.lysine_divcon
*** glibc detected *** corrupted double-linked list: 0x0000002a95606090

This is at step 2 of the minimisation. Interestingly something must have
been wrong before this as step 1 reports an escf = 0.0

And the divcon.out file reports only the first 3 lines of the header and
that is it.

All the earlier divcon tests, crambin, nmr etc all passed...

If you use the x86_64 32 bit default integer g95 compiler with or without
MKL there are no problems.

All the best

|\oss Walker

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Received on Wed Apr 05 2006 - 23:49:33 PDT
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