Hi Joseph,
You don't need to recompile. You need to set the environment variable
MP_SET_NUMTHREADS which is done by typing on your command line (or in a
script) the following:
setenv MP_SET_NUMTHREADS 1
This will make sander_classic run on one processor. sander_classic is
parallelized with c$doacross directives, a precursor to the OpenMP
directives.
Good luck,
Nathalie
On Tue, 23 Jan 2001, Joseph Nachman wrote:
> Hello AMBER users,
>
> I'm using Sander-classic in order to perform a simmulated annealing slow
> cool in vacuum on a large number of structures. I notice that although
> sander-classic is not parallelized, it suns in eight processors (of
> shared memory, I presume). In view of the large number of SAs that I have
> to perform, of the way my computer resources are allocated, I'd rather
> perform eight SAs simulataneously on one processoreach, than on SA on 8
> processors.
>
> I wonnder if this possible, and if yes, how?Is it necessary to recompile
> sander-classic, and how?
>
> Thanks in advance,
>
> Joseph Nachman
>
> --------------------------------------------------------------------
> Joseph Nachman Department of Biochemistry
> nachman_at_hera.med.utoronto.ca University of Toronto
> Medical Sciences Building
> tel: +1 416 978-5510 Toronto, Ontario M5S 1A8
> fax: +1 416 978-8548 Canada
> --------------------------------------------------------------------
>
Received on Tue Jan 23 2001 - 11:10:54 PST
