[AMBER] Problems with RTX2080Ti

From: Giovanni Grazioso <giovanni.grazioso.unimi.it>
Date: Tue, 23 Jul 2019 14:55:58 +0200

Dear Amber Users,

 áá 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:áááááááááááá NaNááááá NaN(Removed)

     áNSTEP =áááá 9000áá TIME(PS) =ááá 5157.003á TEMP(K) =ááááá NaN
    PRESS =áááá 0.0
     áEtotáá =ááááááááááá NaNá EKtotáá =ááááááááááá NaNá EPtotááááá =
    **************
     áBONDáá =áááááááá 0.0000á ANGLEáá =á 21082677.2413á DIHED =áááááááá
    0.0000
     á1-4 NB = **************á 1-4 EEL = **************á VDWAALS =áááá
    -3595.1791
     áEELECá = -19399252.5829á EHBONDá =áááááááá 0.0000á RESTRAINT
    =áááááááá 0.0000
     áEKCMTá =áááááááá 0.0000á VIRIALá =áááááááá 0.0000á VOLUME =á
    11082169.1330
     ááááááááááááááááááááááááááááááááááááááááááááááááááá Density
    =áááááááá 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
UniversitÓ 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 - 06:00:02 PDT
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