On 8/25/12 11:50 AM, jesmin jahan wrote:
Hi Justin,
Thanks for your reply.
Do you mean that Gromacs does not support tesla M2090?
I have used the force-device=yes option. But the problem is, it runs
but does not give me GB-polarization energy, It only gives the the
potential energy.
I intention was to calculate the GB-Energy. In .mdp file I added
You won't get it if you're running on GPU, unfortunately.
http://redmine.gromacs.org/issues/758
-Justin
constraints = none
integrator = md
pbc = no
dt = 0.001 ; ps
nsteps = 0 ; 100000 ps = 100 ns
rcoulomb = 1
rvdw = 1
rlist =1
nstgbradii = 1
rgbradii = 1
implicit_solvent = GBSA
gb_algorithm = OBC ; Still
sa_algorithm = None
Thanks,
Jesmin
On Sat, Aug 25, 2012 at 11:25 AM, Justin Lemkul <jalem...@vt.edu> wrote:
On 8/25/12 10:57 AM, jesmin jahan wrote:
Dear all,
I got the following error while running mdrun-gpu, I got the following
error:
The selected GPU (#0, Tesla M2090) is not supported by Gromacs!
Although in the Gromacs site , it says that Tesla M2090 is supported.
Then, I have used mdrun-gpu -device
"OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=yes" -s
imd.tpr command.
I got the following warning and I am using this for calculating
GB-polarization energy, but the result does not contains
GB-polarization energy at all.
WARNING: Non-supported GPU selected (#0, Tesla M2090), forced
continuing.Note, that the simulation can be slow or it migth even
crash.
Started mdrun on node 0 Sat Aug 25 00:04:18 2012
Step Time Lambda
0 0.00000 0.00000
Energies (kJ/mol)
Potential Kinetic En. Total Energy Temperature
-2.22432e+05 0.00000e+00 -2.22432e+05 0.00000e+00
If anyone has ever experienced this kind of problem, or knows the
solution, please let me know. Thanks in advance.
The list is simply outdated and will be updated in the next version. Your
command line (using force-device=yes) is the only workaround.
-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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========================================
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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