AMBER Archive (2005)

Subject: Re: AMBER: Floating Exception and installation on Digital Unix.

From: Robert Duke (rduke_at_email.unc.edu)
Date: Sun Jan 09 2005 - 11:54:16 CST


Anshul,
Okay, I am not a roar expert and that is where the problem is. However, I
note that you are using g77 on an alpha box with digital Unix. Now, to my
knowledge, the correct machine file to use for uniprocessor build (what you
want to do first for everything, and then perhaps do a parallel build for
sander), is Machine.axp_f90 (ie., do a "ln -s Machines/Machine.axp_f90
MACHINE" in the src dir, followed by the make). Do you have the f90
compiler for digital Unix on the machine (or as part of the system software
release)? This would probably give you better performance than using g77.
The g77 file probably assumes one of the machines defined by setenv MACHINE
at the top of Machines.g77, and your success on other platforms with this
file MAY require tweaking. This (ie., using Machine.axp_f90) may well fix
your build problems; perhaps someone who has actually built amber 7 on an
alpha with digital unix can comment, though.
Regards - Bob Duke

----- Original Message -----
From: <anshul_at_imtech.res.in>
To: <amber_at_scripps.edu>
Sent: Sunday, January 09, 2005 10:32 PM
Subject: AMBER: Floating Exception and installation on Digital Unix.

> Hi there,
> I mailed soem time back regarding the Error of floating exception. As Bob
> told me to recheck everthing so i thought of starting with the
> installation. I tried to reinstall everything once again. Today I found
> that it is not installing properly. As it does not end with a message
> regarding successful installation. These are the final few lines which I
> see on the terminal.
> ---------------------------
> _esp_.f:498:
> 1,'THE POINT CHARGES',/)
> ^
> Extraneous comma in FORMAT statement at (^)
> _esp_.f: In block-data unit `espblo':
> _esp_.f:2298: warning:
> COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR),
> ^
> Initialization of large (834384-unit) aggregate area `espc' at (^) slow
> and takes lots of memory during g77 compile
> *** Exit 1
> Stop.
> *** Exit 1
> Stop.
> *** Exit 1
> Stop.
> ---------------------------
>
> Can anyone be of any help for this. I am installing amber 7 on digita Unix
> with alpha cpu.
>
>
> With best regards,
> Anshul
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