> Dear Sir,
>
> I am Ramakrishna (ramki) working in Wipro Infotech, Product Engineering
> Group, INDIA. I am working on the Server Range of Products for Wipro
> Infotech.
>
> Once of our Customer as asked for Amber 6.0 with MPICH + RedHat Linux for
> IA-64 on our IA-64 Server.
>
> As per the customer the customer is facing some issues in Compiling the
> Source (g77) of Amber on IA-64 Server. We have checked the MPICH and is
> working fine. Complier Options tried out are Intel Compile C/C++ for IA-64
> and Default Complier that comes with RedHat Linux for IA-64
>
> ( Customer is IIT-Delhi)
>
> 1. Requirement : 128 CPU Cluster running AMBER 6.0 (This requires
> G77complier for Linux)
>
> ( Customer is looking at 128 CPU IA-64 Cluster = 32 * 4 CPU Intel LION
> Servers in a Cluster!)
>
> ****************************Project Details ****************************
>
> Project title : Molecular dynamics Computer Simulations on
> Dihydrofolate Reductase
> (DHFR) to investigate Structure and Dynamics of the Enzyme
> paving the way
> eventually for Inhibitor/Drug Design.
>
>
> Project description:
> The system IIT intends to study consists of ~ 25000 atoms equivalent
> to 75000 degrees of freedom). Proposed to solve Newton's equations of
> motion for this system, i.e. numerically integrate 75000 coupled
> differential equations for each time step, which is equivalent to 1
> femtosecond (fs). The system has to be monitored for at least 10ns which
> amounts to a computational work of calculating 75000 forces, positions,
> velocities and other parameters and solving the 75000 coupled differential
> equations 10 million times. It is desirable that this process be completed
> in about 1 hour for efficient drug design. The molecular dynamics
> software package used is AMBER 6.0.
>
> Eventually a cluster, with sufficient number of nodes, has to be
> established at IIT to meet the above objectives.
>
> Progress made : We have established a Beowulf cluster and have tested with
> 4 node (IA-32 Platform) and checked out the functionality. The test was
> conducted and results not giving the Performance the customer requires and
> has request us for the same on IA-64 Platform and is facing the problem
> described above
>
> We would like to know the Machine file to be used for IA-64 Platform to
> compile the AMBER source. (We are presently using the Default MPICH
> machine file for compiling)
>
> We would appreciate if you could help us on this.
>
> Waiting for a speedy response.
>
> Regards,
> ramki.
>
> S.Ramakrishna
> Specialist - Product Engg. Group
> Wipro Infotech.
> Bangalore
> INDIA.
>
> Email : sramki_at_wipro.co.in
> website : www.wipro.co.in
>
> Tel :091-80-8440329
>
>
>
-------------------------------------------------
Information contained and transmitted by this E-MAIL is proprietary to Wipro
Limited and is intended for use only by the individual or entity to which it
is addressed, and may contain information that is privileged, confidential
or exempt from disclosure under applicable law. If this is a forwarded
message, the content of this E-MAIL may not have been sent with the
authority of the Company. If you are not the intended recipient, an agent of
the intended recipient or a person responsible for delivering the
information to the named recipient, you are notified that any use,
distribution, transmission, printing, copying or dissemination of this
information in any way or in any manner is strictly prohibited. If you have
received this communication in error, please delete this mail & notify us
immediately at mailadmin_at_wipro.co.in
--------------------------------------------------
Received on Thu Nov 08 2001 - 19:08:51 PST
