AMBER Archive (2005)

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

From: Robert Duke (rduke_at_email.unc.edu)
Date: Tue Jan 11 2005 - 07:18:20 CST

Anshul -
I would expect that it IS possible, and probably not that hard, to get amber
installed with g77 on a digital/compaq/hp unix alpha box, but it may require
some tweaking of the machine files, and there may be some system call issues
(probably not, but it is a possibility). Unfortunately, I really can't help
you with this one; you need support from someone else who has done either
this specific system or who uses g77 on other systems and has access to this
sort of system. I know folks love things like g77 because it is relatively
portable and free; I personally don't use it at all because it is slow, and
I do a lot of work trying to reduce the time it takes to do good quality MD
simulations. SO it is time for someone else to respond!
Regards - Bob

----- Original Message -----
From: <anshul_at_imtech.res.in>
To: <amber_at_scripps.edu>
Sent: Tuesday, January 11, 2005 10:17 AM
Subject: Re: AMBER: Floating Exception and installation on Digital Unix.

> Dear Bob Duke,
> I dont have f90 compiler on my machine. Previously I installed amber-7 on
> another unix machine (alpha) using the g-77 compiler and it is running
> fine on that. So I tried to do the similar thing on this system. However,
> today I came to know thta this system is DS 10 Compac unix machine.
> CAnt we use the g-77 compiler on this to install Amber-7
>
> With best regards,
> Anshul
>
>
>> 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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>>
>>
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