[gmx-users] Floating point exception with mdrun-gpu on CUDA

sdlonga dlonga at caspur.it
Wed Jan 9 16:45:37 CET 2013


I succesfully built the mdrun-gpu on a MacOS MountainLion having one CUDA
NVIDIA GeForce GTX 660 platform. When I try to run one of the GPU benchmarks
(e.g. dhfr-impl-1nm.bench) a floating point exception occurs. The same
happens for all the benchmarks. I have already tested the functionality of
the CUDA GPU with the CUDA toolkit samples. 
Hope someone can help me to understand what is going wrong.. thanks in
The last part of the output of mdrun-gpu is as follows:

-[no]ionize  bool   no      Do a simulation including the effect of an X-Ray
                            bombardment on your system
-device      string         Device option string

Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision)

WARNING: OpenMM does not support leap-frog, will use velocity-verlet

WARNING: OpenMM supports only Andersen thermostat with the
md/md-vv/md-vv-avek integrators.

WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and
CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol"

Floating point exception: 8

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