AMBER Archive (2007)

Subject: Re: Fwd: Re: AMBER: make test serial

From: M. L. Dodson (mldodson_at_houston.rr.com)
Date: Sat Jun 30 2007 - 11:30:05 CDT

Francesco Pietra wrote:
> Thanks. When correctly run
>
> $ make test.serial
>
> does indeed generate a TEST_FAILURES.diff, related to amoeba, QM-MD, and
> antechamber. The latter module will be my horse.
>
> I tried to understand the failures displayed. Cryptic for me at this stage.
> Therefore, I regret to have to ask for help again. Though, I understand, I am
> on the right road.
>
> Thanks
> francesco
>

These look like the perfectly normal diffs expected when the test
machine differs in architecture and operating system from the machine
generating the reference values.

Bud

>
> --- "David A. Case" <case_at_scripps.edu> wrote:
>
>> On Sat, Jun 30, 2007, Francesco Pietra wrote:
>>
>>> $ make test serial
>> This should be "make test.serial". A summary of failures (if any) is
>> maintained in TEST_FAILURES.diff. Since elsize is the last test, you are
>> probably fine.
>>
>> If you are new to Amber, I strongly recommend you just use the serial codes
>> for a while, gaining some experience. There is generally no need for
>> parallel
>> codes until you have big jobs, and until you are convinced that you will be
>> able to run and analyze them correctly. Almost everyone finds that running
>> biomolecular simulation tools takes some learning.
>>
>> ...dac
>>
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>
>
>
>
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-- 
M. L. Dodson
Email:	mldodson-at-houston-dot-rr-dot-com
Phone:	eight_three_two-five_63-386_one
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