Re: AMBER: amber with mpich-G2

From: Robert Duke <>
Date: Sun, 6 Mar 2005 23:07:21 -0500

Putra -
Okay, it may be possible, but I think it would also be ill-advised. If I
understand correctly, mpich-g2 is "grid-enabled", meaning supporting the use
of different architecture machines, and perhaps also widely distributed. I
know that for pmemd there could be problems in mixing architectures, in that
there are a few calculations done on all nodes where identical results from
the computation are expected. Thus, you may be able to mix p3's and p4's,
but if you threw a completely different chip into the mix, there might be
problems. Secondly, mpich-g2 may need to do data translation between
different architectures, which would not be particularly efficient, and
mpich over gb ethernet is already stretched to handle the inter-node
communications load. Finally, I think a grid could be rather widely
distributed, with some rather low bandwidth segments in the net. Also not
so good for a tightly coupled application like sander or pmemd. If you ran
this stuff in such a way that you selected machines of the same architecture
connected by a high speed interconnect, it should basically work, though.
Regards - Bob Duke

----- Original Message -----
From: "putra abdullah" <>
To: <>
Sent: Sunday, March 06, 2005 9:55 PM
Subject: AMBER: amber with mpich-G2

> Hello,
> Just want to ask if amber can be use with mpich-G2 or not.
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to
> To unsubscribe, send "unsubscribe amber" to

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Mon Mar 07 2005 - 04:53:01 PST
Custom Search