On Tue, Mar 18, 2003, Miguel de Federico wrote:
>
> The job that run with the g77 compiled version needed 42 hours an the
> result was
> Forward: -1.07 Reverse: 1.68
>
> The job that run with the ifc7.0 compiled version needed 35 hours, but
> the result was
> Forward: 0.25 Reverse: 0.50
>
Just to be sure, you should run short test cases with *your* system on
both compilers. Set ntpr=1 and run 100 steps or so, and see if there are
differences between the two versions of gibbs.
If not, then you probably only have statistical convergence of your free
energy to about 1 kcal/mol or so. This is not at all unusual.
...good luck....dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Tue Mar 18 2003 - 15:53:01 PST
