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
Universitā 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
