Dear all,
I have seen some questions about MPI version of Gibbs on that
mailing list. It seems that there is a doubt if it is available or not.
That doubt is because one can read on install documentation provided and
on the address
http://amber.ch.ic.ac.uk/parallel.html the following
statement about amber release 6.0:
This release supports both shared memory (fortran directives) and message
passing (MPI) code for sander and gibbs for particular architectures.
But, when I submit my job on a IBM SP2 machine after compile using
the MPI directives I got the error message:
MPI version of gibbs is currently disabled.
So, it would be nice if anyone could give us a definitive answer
about this question.
Besides, I have a choise to install gibbs and sander on a Sun's
Starfire with 32 processors runing shared memory. To do that I have to
create my own machine file, since it is provided only for SGI and Cray.
I'd like to get hints about how to do that.
Thank you in advance,
________________________________________________________________________________
Ramon Kleber da Rocha, MSc. VOICE +55-31-3499-5765
e-mail rkrocha_at_dedalus.lcc.ufmg.br FAX +55-31-3499-5700
Laboratorio de QSAR e Modelagem Molecular
Nucleo de Estudos em Quimica Medicinal - NEQUIM -
http://www.qui.ufmg.br/~nequim
Departamento de Quimica - Universidade Federal de Minas Gerais - (DQ/ICEx/UFMG)
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The World is my Fatherland, Science is my Religion. Christiaan Huygens 1629-1695
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Received on Mon Dec 03 2001 - 09:18:04 PST
