--------------------------------
LAMMPS ACCELERATOR LIBRARY
--------------------------------
W. Michael Brown (ORNL)
Peng Wang (NVIDIA)
Axel Kohlmeyer (Temple)
Steve Plimpton (SNL)
Inderaj Bains (NVIDIA)
GENERAL NOTES
--------------------------------
This library, libgpu.a, provides routines for GPU acceleration
of certain LAMMPS styles and neighbor list builds. Compilation of this
library requires installing the CUDA GPU driver and CUDA toolkit for
your operating system. Installation of the CUDA SDK is not necessary.
In addition to the LAMMPS library, the binary nvc_get_devices will also
be built. This can be used to query the names and properties of GPU
devices on your system. A Makefile for OpenCL compilation is provided,
but support for OpenCL use is not currently provided by the developers.
Details of the implementation are provided in:
Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing
Molecular Dynamics on Hybrid High Performance Computers - Short Range
Forces. Computer Physics Communications. 2011. 182: p. 898-911.
NOTE: Installation of the CUDA SDK is not required.
Current styles supporting GPU acceleration:
1. lj/cut
2. lj96/cut
3. lj/expand
4. lj/cut/coul/cut
5. lj/cut/coul/long
6. lj/charmm/coul/long
7. lj/class2
8. lj/class2/coul/long
9. morse
10. cg/cmm
11. cg/cmm/coul/long
12. coul/long
13. gayberne
14. resquared
15. pppm
MULTIPLE LAMMPS PROCESSES
--------------------------------
Multiple LAMMPS MPI processes can share GPUs on the system, but multiple
GPUs cannot be utilized by a single MPI process. In many cases, the
best performance will be obtained by running as many MPI processes as
CPU cores available with the condition that the number of MPI processes
is an integer multiple of the number of GPUs being used. See the
LAMMPS user manual for details on running with GPU acceleration.
BUILDING AND PRECISION MODES
--------------------------------
To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of
the Makefiles. CUDA_ARCH should be set based on the compute capability of
your GPU. This can be verified by running the nvc_get_devices executable after
the build is complete. Additionally, the GPU package must be installed and
compiled for LAMMPS. This may require editing the gpu_SYSPATH variable in the
LAMMPS makefile.
Please note that the GPU library accesses the CUDA driver library directly,
so it needs to be linked not only to the CUDA runtime library (libcudart.so)
that ships with the CUDA toolkit, but also with the CUDA driver library
(libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS
on the head node of a GPU cluster, this library may not be installed,
so you may need to copy it over from one of the compute nodes (best into
this directory).
The gpu library supports 3 precision modes as determined by
the CUDA_PRECISION variable:
CUDA_PREC = -D_SINGLE_SINGLE # Single precision for all calculations
CUDA_PREC = -D_DOUBLE_DOUBLE # Double precision for all calculations
CUDA_PREC = -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double
NOTE: PPPM acceleration can only be run on GPUs with compute capability>=1.1.
You will get the error "GPU library not compiled for this accelerator."
when attempting to run PPPM on a GPU with compute capability 1.0.
NOTE: Double precision is only supported on certain GPUs (with
compute capability>=1.3).
NOTE: For Tesla and other graphics cards with compute capability>=1.3,
make sure that -arch=sm_13 is set on the CUDA_ARCH line.
NOTE: For Fermi, make sure that -arch=sm_20 is set on the CUDA_ARCH line.
NOTE: The gayberne/gpu pair style will only be installed if the ASPHERE
package has been installed.
NOTE: The cg/cmm/gpu and cg/cmm/coul/long/gpu pair styles will only be
installed if the USER-CG-CMM package has been installed.
NOTE: The lj/cut/coul/long/gpu, cg/cmm/coul/long/gpu, coul/long/gpu,
pppm/gpu/single, and pppm/gpu/double styles will only be installed if
the KSPACE package has been installed.
NOTE: The lj/charmm/coul/long will only be installed if the MOLECULE package
has been installed.
EXAMPLE BUILD PROCESS
--------------------------------
cd ~/lammps/lib/gpu
emacs Makefile.linux
make -f Makefile.linux
./nvc_get_devices
cd ../../src
emacs ./MAKE/Makefile.linux
make yes-asphere
make yes-kspace
make yes-gpu
make linux
