AMBER Archive (2009)

Subject: Re: [AMBER]Amber10 + g95

From: jacky zhao (jackyzhao010_at_gmail.com)
Date: Tue Nov 17 2009 - 02:26:56 CST

I think the intel complier and MKL is a better choice for you, when you used
the intel cpu.

2009/11/8 Sudeep Narayan Banerjee <sudeep_at_bose.res.in>

> Dear All,
>
> I have installed amber10 in CentOS, compiled with gfortran. I ran the
> test file and the results were OK. Is it necessary to compile with g95
> compiler once again?
>
> --
> Best Regards,
> Sudeep Narayan Banerjee
> Junior Computer Engineer
> S N Bose National Centre for Basic Sciences
> Block JD, Sector III, Saltlake City,
> Kolkata 700098
> Email: sudeep_at_bose.res.in
>
> ---------- Original Message -----------
> From: Peter Schmidtke <pschmidtke_at_mmb.pcb.ub.es>
> To: AMBER Mailing List <amber_at_ambermd.org>
> Sent: Sat, 07 Nov 2009 16:58:18 +0100
> Subject: Re: [AMBER] linux version for Amber10
>
> > I have seen running Amber10 in different distributions, so for
> > example openSuse 11.1 64 bit, Ubuntu, FC, Centos.
> >
> > What is the nature of your problem? Did you try to compile sander
> > etc with the ifort compiler from Intel? We noticed a huge increase
> > in calculation performance compared to gfortran the compiler.
> >
> > Best regards.
> >
> > Peter
> >
> > On Sat, 07 Nov 2009 07:28:05 -0800, liangchen88_at_ucla.edu wrote:
> > > What is the best version of linux for Amber10?
> > > my running process of Amber10 always has some problem,I guess it may
> > > have relationship with the linux system we are using.
> > >
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER_at_ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> >
> > --
> >
> > Peter Schmidtke
> >
> > ----------------------
> > PhD Student at the Molecular Modeling and Bioinformatics Group
> > Dep. Physical Chemistry
> > Faculty of Pharmacy
> > University of Barcelona
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER_at_ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> ------- End of Original Message -------
>
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> 

-- 
Lei Zhao, Ph.D.
International Joint Cancer Institute of the Second Military Medical
University
National Engineering Research Center for Antibody Medicine
New Library Building 11th floor,800 Xiang Yin Road
Shanghai 200433
P.R.China
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