Hi,
so here are my NUCLEOSOME test results. All tests finished (although the
TITAN_0/ROUND_2) with "****" energy (*** records starts from the 75K step
so
it is surprise for me that test was finished at the end). All the results
are irreproducible (driver 319.23, Amber12 bugfix 18 applied, cuda 5.5) I
will
repeat it with CUDA 5.0.
M.
>>>>>> TITAN_0
ROUND_1
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 300.000 TEMP(K) = 310.60 PRESS
= 0.0
Etot = -66843.8345 EKtot = 19690.5156 EPtot =
-86534.3502
BOND = 5887.3611 ANGLE = 13673.5215 DIHED =
16941.7678
1-4 NB = 5576.6911 1-4 EEL = 1371.5924 VDWAALS =
-13647.8461
EELEC = -14410.1252 EGB = -102286.9459 RESTRAINT =
359.6331
EAMBER (non-restraint) = -86893.9832
------------------------------------------------------------------------------
ROUND_2
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 300.000 TEMP(K) =********* PRESS
= 0.0
Etot = ************** EKtot = ************** EPtot =
4279668.7807
BOND = -0.0000 ANGLE = 4681740.3488 DIHED =
67661.6797
1-4 NB = -0.0000 1-4 EEL = -2.0373 VDWAALS =
244.1012
EELEC = 72548.4049 EGB = -542523.7166 RESTRAINT =
-0.0000
EAMBER (non-restraint) = 4279668.7807
------------------------------------------------------------------------------
STARS from the 75k step ...
>>>>>> TITAN_1
ROUND_1
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 300.000 TEMP(K) = 310.36 PRESS
= 0.0
Etot = -66846.8801 EKtot = 19675.0488 EPtot =
-86521.9289
BOND = 5760.2422 ANGLE = 13619.8710 DIHED =
16996.9045
1-4 NB = 5645.6416 1-4 EEL = 1774.6967 VDWAALS =
-13622.9343
EELEC = -14168.1788 EGB = -102880.8089 RESTRAINT =
352.6371
EAMBER (non-restraint) = -86874.5660
------------------------------------------------------------------------------
ROUND_2
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 300.000 TEMP(K) = 311.00 PRESS
= 0.0
Etot = -66874.9016 EKtot = 19715.3633 EPtot =
-86590.2649
BOND = 5819.0667 ANGLE = 13683.6633 DIHED =
16918.8596
1-4 NB = 5627.0932 1-4 EEL = 1576.9564 VDWAALS =
-13747.1032
EELEC = -15232.3280 EGB = -101590.5078 RESTRAINT =
354.0348
EAMBER (non-restraint) = -86944.2997
------------------------------------------------------------------------------
Dne Mon, 03 Jun 2013 12:34:15 +0200 Marek Maly <marek.maly.ujep.cz>
napsal/-a:
> OK, I will try NUCLEOSOME case as well with my latest
> settings : (driver 319.23, Amber12 bugfix 18 applied, cuda 5.5)
>
> M.
>
>
>
>
> Dne Mon, 03 Jun 2013 11:51:46 +0200 ET <sketchfoot.gmail.com> napsal/-a:
>
>> Hi all,
>>
>> I reran the benchmark with Amber recompiled and at the latest drivers
>> with
>> GPU in solo configuration yields the following results:
>>
>>
>> When I run the tests on GPU-00_TeaNCake:
>>
>> 1) All the tests (across 2x repeats) finish successfully:
>>
>>
>> 2) The sdiff logs indicate that reproducibility across the two repeats
>> is
>> as follows:
>>
>> GB_myoglobin: Reproducible across 1,000,000 steps
>> GB_nucleosome: No reproducibility shown from step 3,400 onwards. Also
>> outfile is not written properly - blank gaps appear where something
>> should
>> have been written.
>> GB_TRPCage: Reproducible across 1,000,000 steps
>>
>> PME_JAC_production_NVE: No reproducibility shown from step 35,000
>> onwards.
>> Also outfile is not written properly - blank gaps appear where something
>> should have been written.
>> PME_JAC_production_NPT: No reproducibility shown from step 69,000
>> onwards.
>> Also outfile is not written properly - blank gaps appear where something
>> should have been written.
>> PME_FactorIX_production_NVE: Reproducible across 100k steps
>> PME_FactorIX_production_NPT: Reproducible across 100k steps
>> PME_Cellulose_production_NVE: Reproducible across 100k steps
>> PME_Cellulose_production_NPT: No reproducibility shown from step 17,000
>> onwards. Also outfile is not written properly - blank gaps appear where
>> something should have been written.
>>
>> #################################################
>>
>>
>> So it looks like the problem does occur in GB runs too. Though I notice
>> that running in single GPU mode seems to make the problem appear much
>> later
>> than it occurs with dual GPUs, though obviously this is quite
>> qualitative
>> and based only of 1 repeat.
>>
>> br,
>> g
>>
>>
>>
>>
>> On 3 June 2013 10:28, ET <sketchfoot.gmail.com> wrote:
>>
>>> Hi Marek,
>>>
>>> I think what you say about Valley and Heaven are true to a certain
>>> extent,
>>> but I think the links I posted to the EVGA overclock utility & MSI
>>> Kombuster are very good ways of testing the card. I don't know the
>>> details
>>> of memtestG80 and cuda_memtest, but it seems to me that they are
>>> testing
>>> one very specific component. i.e. The Memory. As the graphics card
>>> consists
>>> of more than this, it is better to have a test that checks the card in
>>> a
>>> more holistic manner IMO. :)
>>>
>>> I think this argument is supported by the fact that tech support at the
>>> store used a program called FurMark to stress test the GPU. As the GPU
>>> I
>>> returned kept failing the benchmark, they realized in less than half a
>>> day
>>> it was faulty, whilst I wasted a couple of days mucking about with GPU
>>> memory tests using Gpuburn on linux.
>>>
>>> http://www.ozone3d.net/benchmarks/fur/
>>>
>>> I think if you are going to test on windows, you are better of getting
>>> MSI
>>> Kombuster which I posted earlier. It contains the test contained in
>>> Furmark
>>> and many additional tests that test the compute capability of the card.
>>>
>>> best regards,
>>> g
>>>
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>>
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>>
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>>
>>
>>
>
>
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Received on Mon Jun 03 2013 - 10:30:01 PDT
