Dear lammps users.
I'm trying to include GPU acceleration via GPU package and USER-CUDA package in the last lammps distribution and i'm facing some problems running the benchmark examples. First of all I present a summary of the distribution of lammps that I've been using and the response of the nvc_get_devices from the lammps/lib/gpu directory:
Lammps dist: 9-Oct-2012
OS: Ubuntu 11.04 + Cuda toolkit 4.2 + Nvidia driver 295.41
I compiled lammps and extra libraries without any problem and the respones from nvc_get_devices says:
$ ./nvc_get_devices
Found 1 platform(s).
Using platform: NVIDIA Corporation NVIDIA CUDA Driver
CUDA Driver Version: 4.20
Device 0: "GeForce GTX 680"
Type of device: GPU
Compute capability: 3
Double precision support: Yes
Total amount of global memory: 1.99969 GB
Number of compute units/multiprocessors: 8
Number of cores: 1536
Total amount of constant memory: 65536 bytes
Total amount of local/shared memory per block: 49152 bytes
Total number of registers available per block: 65536
Warp size: 32
Maximum number of threads per block: 1024
Maximum group size (# of threads per block) 1024 x 1024 x 64
Maximum item sizes (# threads for each dim) 2147483647 x 65535 x 65535
Maximum memory pitch: 2147483647 bytes
Texture alignment: 512 bytes
Clock rate: 0.7055 GHz
Run time limit on kernels: Yes
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default
Concurrent kernel execution: Yes
Device has ECC support enabled: No
After the compilation, i tried to run the benchmark examples located in /bench/GPU directory. My work deals with eam and meam potentials, so I used the eam example located in these files: in.eam.cpu/in.eam.gpu/in.eam.cuda
I used the command line options to call lammps as shown in README file in that directory:
mpirun -np 12 /home/ekhi/bin/lmp_openmpi.gea.gpu -sf gpu -c off -v g 1 -v x 32 -v y 32 -v z 64 -v t 100 < in.eam.gpu > out.eam.gpu2
And the case ran without problem. In the attached file "out.eam.gpuCorrect" the log from lammps is exposed.
But when I tried to run the same benchmark case but with more atoms with the following command line (I only change the X and Y variables from 32 to 40):
mpirun -np 12 /home/ekhi/bin/lmp_openmpi.gea.gpu -sf gpu -c off -v g 1 -v x 40 -v y 40 -v z 64 -v t 100 < in.eam.gpu > out.eam.gpu2
I got this error:
Cuda driver error 702 in call at file 'geryon/nvd_timer.h' in line 76.
out.eam.gpuCorrect (2.27 KB)
out.eam.gpuError (1.19 KB)