Re: [AMBER] Question about Amber.

From: Bill Ross <>
Date: Mon, 17 Sep 2018 01:40:01 -0700

Which tests failed file comparison, e.g. paste the worst result you see.

Which test had the error? Can you see anything in the corresponding log
or .out file? Does the function tested matter to you?


On 9/17/18 1:25 AM, Asier Zorrilla wrote:
> Hello David, thank you for your fast answer.
> Yes we have do make.test and we obtain:
> 3 file comparisons failed
> 1 tests experienced errors
> Is this an error?, there is any way to correct this?
> Bests.
> El vie, 14-09-2018 a las 08:53 -0400, David A Case escribió:
>> On Fri, Sep 14, 2018, Asier Zorrilla wrote:
>>> Our users have test a data set with Amber (same version Amber and
>>> Amber_tools) in two machines but they obtain two diferent results.
>>> - There is any way (beyond benchmark test) to verify that the
>>> installation is ok and that the obtained values are fiable?
>> You should run "make test" in the $AMBERHOME directory (if you have
>> not
>> already done so).  This tests correctness of the installation in ways
>> that the benchmarks do no.
>>> - Tested two systems have a GPU, both of them certified by you (GTX
>>> 1080 and GTX TITAN), is posible that the diferent results can be
>>> explained with this?
>> We would need to know whether the "different results" only show up on
>> GPU runs, or on other types of tests.  If you are running the
>> (default)
>> pmemd.cuda (which uses the SPFP precision model), then it is likely
>> that
>> GTX 1080 and GTX Titan will give different results.)  More details
>> are
>> available here:
>> ....dac
> Center of Excellence Severo Ochoa (2017-2021)
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Received on Mon Sep 17 2018 - 02:00:02 PDT
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