AMBER Archive (2006)

Subject: RE: AMBER: Error while running test.serial in Amber9

From: Priti Hansia (priti_at_mbu.iisc.ernet.in)
Date: Thu May 04 2006 - 00:08:02 CDT

Dear Ross,

I am using Mandriva linux with Intel(R) Pentium(R) 4 CPU. The compiler is
gfortran (version 4.0.1). I am also attaching the config.h file. Let me
know if i need to give you more details.

Thanks,
-Priti

> Hi Priti,
>
> Can you let me know some more details about your system please. That is
> the
> operating system version, processor type (is it an Intel chip? P4 or
> P4_EM64T?) and most importantly the compiler version you are using. If you
> are using ifort do:
>
> ifort -V and let me know what it says.
>
> I have seen problems with the targetted MD test cases due to buggy
> compilers. The intel compilers are notorious for being buggy. Especially
> any
> of the version 8.0 ones. I recommend either:
>
> v9.0.033 or v8.1.023
>
> Both of these versions work fine for me.
>
> Also let me know the options you used for configure (or alternatively copy
> me your $AMBERHOME/src/config.h file).
>
> Anyway, if you can send me more details I can try and help some more.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>> -----Original Message-----
>> From: owner-amber_at_scripps.edu
>> [mailto:owner-amber_at_scripps.edu] On Behalf Of Priti Hansia
>> Sent: Wednesday, May 03, 2006 05:02
>> To: amber_at_scripps.edu
>> Subject: Re: AMBER: Error while running test.serial in Amber9
>>
>>
>> I had looked at the .dif files and only some values were differnet. I
>> actually wanted to point out the last error:
>>
>> >>cd tgtmd/minimize; ./Run.tgtmin
>> >>SANDER: Targeted minimization
>> >> ./Run.tgtmin: Program error
>> >>make: *** [test.sander.BASIC] Error 1
>>
>> I checked the 'tgtmin.out' file and following was written at
>> the end of
>> the file:
>>
>>
>> 5. REFERENCE ATOM COORDINATES
>>
>>
>> | INFO: Old style inpcrd file read
>>
>> Error in group input::atommask.f::residue_numlist
>> error reading residue number
>>
>> I have no idea why it gave problem why test run. Should I fix
>> something
>> before running it ?
>>
>> Thanks,
>>
>> -Priti


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