Hello,
the error you are getting in the end means that your simulation likely
does not use PME, or uses it in a way that is not implemented to run on
the GPU.
You can still run the nonbonded calculations on the GPU, just remove the
-pme gpu flag.
For running different simulations on your GPUs, you need to set the
environment variable CUDA_VISIBLE_DEVICES so that each simulation only
sees on of the available GPUs.
Cheers
Paul
On 13/12/2019 06:22, Pragati Sharma wrote:
Hello all,
I am running a polymer melt with 100000 atoms, 2 fs time step, PME, on a
workstation with specifications:
2X Intel Xeon 6128 3.4 2666 MHz 6-core CPU
2X16B DDR4 RAM
2XRTX 2080Ti 11 GB
I have installed *GPU and thread_mpi *enabled gromacs 2019.0 version using:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
*-DGMX_THREAD_MPI=ON
-DGMX_GPU=ON*
While running a single job with below command, I am getting a performance
of *65 ns/day. *
*gmx_tmpi mdrun -v -s t1.tpr -c t1.pdb -gpu_id 0 -ntmpi 1 -ntomp 24*
*Q. However I want to run two different simulations at a time using CPU
cores and one GPU for each, Can somebody help me with mdrun command (what
combination of ntmpi and ntomp) I should use to run two simulations with
efficient utilization of CPU cores and 1 GPU each.*
*Q.* I have also tried utilising GPU for PME calculations using -pme GPU,
as in the command
gmx_tmpi mdrun -v -s t1.tpr -c t1.pdb -ntmpi 1 -ntomp 24 -gputasks 01* -nb
gpu -pme gpu*
but i get the below error,
*"Feature not implemented:The input simulation did not use PME in a way
that is supported on the GPU."*
why is this error coming? Should I put extra attributes while compiling
gromacs.
Thanks
--
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
0046737308594
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