Hello,
I'd like to add just two words about the aMD tutorial. I haven't noticed it
before my calculations finished. I think there is a mistake in calculating
the EthreshP and alphaP value. The number of atoms in BPTI system is 17,022
not 18,226.
Could this small mistake affect in some way the calculations?
Best regards,
Karolina
2015-10-29 16:32 GMT+01:00 Karolina Markowska <markowska.kar.gmail.com>:
> Hello Ross and prof. Case,
>
> thank you very much for your answers.
>
> Best regards,
> Karolina
>
> 2015-10-29 16:08 GMT+01:00 Ross Walker <ross.rosswalker.co.uk>:
>
>> >>
>> >> Should it run so long or does that mean that something is wrong with
>> >> software and/or hardware?
>> >
>> > If you want to check the timings on your machine vs what other get, it
>> is much
>> > better to use some of the benchmarks posted here:
>> >
>> > http://ambermd.org/gpus/benchmarks.htm#Benchmarks
>> >
>> > They are far shorter, for one thing. And they are more up to date.
>> Numbers
>> > for the Titan Black, however, are not there, so you may have to do some
>> > guessing.
>>
>> Titan-Black with AMBER 14 should be about 270ns/day for DDHFR NVE 4fs
>> (the first benchmark).
>>
>> All the best
>> Ross
>>
>> /\
>> \/
>> |\oss Walker
>>
>> ---------------------------------------------------------
>> | Associate Research Professor |
>> | San Diego Supercomputer Center |
>> | Adjunct Associate Professor |
>> | Dept. of Chemistry and Biochemistry |
>> | University of California San Diego |
>> | NVIDIA Fellow |
>> | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
>> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
>> ---------------------------------------------------------
>>
>> Note: Electronic Mail is not secure, has no guarantee of delivery, may
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>>
>>
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>
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Received on Mon Nov 02 2015 - 05:30:08 PST
