On 11/19/12 2:44 PM, Oliver Mirus wrote:
Hi,
I've downloaded Gromacs 4.6:
git checkout --track -b release-4-6 origin/release-4-6
With '-msse4.1' added to CMAKE_C_FLAGS it finally compiled.
But a test run with 1 CPU & 1 GPU failed with the following message
before it started :
--------------------------
mdrun -deffnm gputest -gpu_id $gpulist
1 GPU detected:
#0: NVIDIA Tesla T10 Processor, compute cap.: 1.3, ECC: no, stat:
incompatible
Fatal error:
Some of the requested GPUs do not exist, behave strangely, or are not
compatible:
GPU #2: inexistent
--------------------------
I had Gromacs 4.5.5 with OpenMM 4.0 running on the same GPU cluster, but
only with the option "force-device=yes". Is there a similar option in
Gromacs 4.6?
The same option exists if one compiles with external OpenMM support (not
default). You would need to build the mdrun-openmm binary using GMX_OPENMM=ON
when running cmake. Note that native mdrun GPU support is different than using
OpenMM.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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