AMBER Archive (2000)

Subject: Re: Hello

From: David Case (case_at_scripps.edu)
Date: Wed May 17 2000 - 09:43:47 CDT

On Wed, May 17, 2000, Mao Xiang wrote:

> I have compiled the amber6 in origin2000,and the machine file is
> machine.sgi. I have also compiled amber6 in a O2 from SGI. When I run MD
> with sander_classic, the two versions gave different result. The
> origin2000 version says Npairs =27769945 Exceeds Max= 9000000, but the
> O2 version did not have any error, except the md0.crd file contains
> nothing.

Size information is listed in the output files. If you compiled with 64
bit integers on the Origin2000 and 32 bit integers on the O2, it could
certainly be that one would have enough space and the other not. Look for
the section on "Memory type Allocated" in the sander_classic output.

(I'm assuming that the sander_classic test cases run correctly on both
machines. If not, please indicate which one is failing, and how.)

The empty mc0.crd file is probably due to the change in the meaning of
of NTWXM variable, that was not reflected in the printed manuals. See the
"Manual updates" section under "Amber 6 docs" on the Amber web page.

...good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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