Il 23/07/19 18:36, David Cerutti ha scritto:
> I'm not familiar with any problems specific to RTX-2080Ti like this. The
> benchmark is failing, too? How are you running the benchmark, exactly?
yes, I have run the runBenchmarks.sh.
> Does the benchmark fail immediately, or after 60-90 seconds? (It should
> take about three minutes to run.)
The MD simulations of all systems in the test package were concluded
without any problem, with benchamarks similar to the one reported on the
website and after about 30 min.
The problem was encountered when finally the "STMV_production_NPT_4fs"
was investigated.
The simulations started but at step 9000/10000 several **** appear in
the mdout. Similar problems were found when the time_step is reduced to 2fs.
In order to understand if there are structural defects on my
GPU/workstation, I'd like to know which are the characteristics
(compilers, Linux version, cudatoolkit version, and nVidia driver) of
the workstation usually implementing RTX2080Ti for pmemd.cuda calculations.
Thanks for you reply, Dave.
Giovanni
>
> Dave
>
>
> On Tue, Jul 23, 2019 at 8:56 AM Giovanni Grazioso <
> giovanni.grazioso.unimi.it> wrote:
>
>> Dear Amber Users,
>>
>> I have some problems with RTX2080Ti/MSI on my workstation (Centos7,
>> Cudatoolkit10.1, kernel3.10, nVidia driver 430.34, 32GB RAM, 4xIntel-i7).
>>
>> I have successfully compiled amber18/amber19tools/cuda by gnu compiler.
>> Then, testing pmemd.cuda by the Amber18_BenchmarkSuite, when the
>> "STMV_production_NPT_4fs" was simulated, this message appeared on the
>> terminal:
>>
>> " Error: an illegal memory access was encountered launching kernel
>> kScaleVelocities",
>>
>> the md0_mX.out is:
>>
>> | MC Barostat: Decreasing size of volume moves
>> check COM velocity, temp: NaN NaN(Removed)
>>
>> NSTEP = 9000 TIME(PS) = 5157.003 TEMP(K) = NaN
>> PRESS = 0.0
>> Etot = NaN EKtot = NaN EPtot =
>> **************
>> BOND = 0.0000 ANGLE = 21082677.2413 DIHED =
>> 0.0000
>> 1-4 NB = ************** 1-4 EEL = ************** VDWAALS =
>> -3595.1791
>> EELEC = -19399252.5829 EHBOND = 0.0000 RESTRAINT
>> = 0.0000
>> EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME =
>> 11082169.1330
>> Density
>> = 1.0032
>>
>>
>> Unfortunately, trying to perform NPT/MD on different systems (the ones
>> of my interest), after 5 min of simulations (NPT_2fs) the calculations
>> crash and the energy contributions in mdout looked as before.
>>
>> NVE calculations proceed normally (without any ***) but the run is
>> blocked without any message in the terminal or in the mdout.
>>
>> By using GTX1080Ti, NVE and NPT calculations proceed without any
>> problems. I've tried to use different version of cudatoolkit and nvidia
>> driver but the problems remained.
>>
>>
>> Can somebody suggest where the problem is?
>>
>> If someone uses RTX20280Ti, could specify which version of nVidia driver
>> and cudatoolkit works correctly?
>>
>> Thanks in advance
>>
>> Giovanni
>>
>>
>> --
>>
>>
>>
>>
>>
>> *****************************************************************
>> Giovanni GRAZIOSO
>> Associate Professor
>> Dipartimento di Scienze Farmaceutiche - DISFARM
>> Università degli Studi di Milano
>> Via L. Mangiagalli 25 - 20133 Milano (Italy)
>> Office: +039/02503-19352 - Lab: +039/02503-19351
>> Fax: +039/02503-19359 - E-mail: giovanni.grazioso.unimi.it
>> *****************************************************************
>>
>>
>>
>>
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--
*****************************************************************
Giovanni GRAZIOSO
Associate Professor
Dipartimento di Scienze Farmaceutiche - DISFARM
Università degli Studi di Milano
Via L. Mangiagalli 25 - 20133 Milano (Italy)
Office: +039/02503-19352 - Lab: +039/02503-19351
Fax: +039/02503-19359 - E-mail: giovanni.grazioso.unimi.it
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Received on Tue Jul 23 2019 - 10:00:02 PDT
