Hi Paul,
Your copy of AMBER 12 has not been updated. You need to update things with
the latest bugfixes and updates to support Kepler GPUs. (I'd also always
recommend running on a single GPU and get that working before trying to
use several of them at once - you'll get the best throughput if you run
three simulations, one on each GPU rather than trying to run one
calculation across three GPUs - chances are the 3 GPU run which actually
be slower than just using 1 GPU for K20s).
You should do the following:
cd $AMBERHOME
make clean
./update_amber --update (repeat this command until it responds that
there are no more updates to apply)
Then do a full recompile and you should be good to go.
All the best
Ross
On 7/21/14, 7:07 AM, "Subrata Paul" <paul.subrata34.gmail.com> wrote:
>Dear Sir/madam
>
>WE HAVE RUN THE FOLLOWING COMMAND TO RUN AMBER12 SIMULATON USING
>pmemd.cuda.MPI FOR TWO NVIDIA K20M GPU. BUT WE GETTING FOLLOWING ERROR
> in NO2
>
>#export AMBERHOME=/opt/testamber/amber12/:$AMBERHOME
>#export DO_PARALLEL="mpirun -np 3"
>#mpirun -np 3 /opt/testamber/amber12/bin/pmemd.cuda.MPI -O -i
>density-eqm.in
>-o density-eqm.out -p peptide-wat.prmtop -c heat-final-300K-0t.rst -r
>density-eqm.rst -x density-eqm.mdcrd
>
>
>NO 2: ERROR
>Currently only GPU SM Revisions 1.3 and 2.X are supported.
>Currently only GPU SM Revisions 1.3 and 2.X are supported.
>Currently only GPU SM Revisions 1.3 and 2.X are supported.
>===========================================================
>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>= PID 1088 RUNNING AT localhost.localdomain
>= EXIT CODE: 255
>= CLEANING UP REMAINING PROCESSES
>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
>
>Nvidia GPU K20m CARD DETAILS
>Detected 2 CUDA Capable device(s)
>Device 0: "Tesla K20m"
>CUDA Driver Version / Runtime Version
>6.0 / 6.0
>CUDA Capability Major/Minor version number: 3.5
>Total amount of global memory:
>4800 MBytes (5032706048 bytes)
>(13) Multiprocessors, (192) CUDA Cores/MP: 2496 CUDA Cores
>GPU Clock rate:
>706 MHz (0.71 GHz)
>Memory Clock rate:
>2600 Mhz
>Device 1: "Tesla K20m"
>CUDA Driver Version / Runtime Version
>6.0 / 6.0
>CUDA Capability Major/Minor version number: 3.5
>Total amount of global memory:
>4800 MBytes (5032706048 bytes)
>(13) Multiprocessors, (192) CUDA Cores/MP: 2496 CUDA Cores
>GPU Clock rate:
>706 MHz (0.71 GHz)
>deviceQuery, CUDA Driver = CUDART, CUDA Driver Version = 6.0, CUDA Runtime
>Version = 6.0,
>NumDevs = 2, Device0 = Tesla K20m, Device1 = Tesla K20m
>Result = PASS
>
>we have attached the error and device details in the attached file.
>
>please suggest some solution .
>
>--
>
>
>
>
>
>*With Best RegardsSubrata PhD StudentDept of Chemistry.IIT G*
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Received on Mon Jul 21 2014 - 09:00:03 PDT
