Is it possible to install the LAMMPS GPU package on AMD Radeon?

Question

I've been searching all the Internet looking for this answer but couldn't find. The thing is, I have a graphics card from AMD (R9 380). From what I was reading on the LAMMPS manual, the GPU package would only work with NVIDIA cards, since AMD's doesn't have cuda cores. But they also have a Makefile.linux_opencl, which, in theory, would work with AMD cards. I'm trying to install this GPU package for 2 days with no success... Has someone succeeded to install this package with an AMD card? If so, what is the catch?

Answer 1

Did you ever get this to work? This works on my system:

git clone https://github.com/lammps/lammps -b stable
cd lammps/lib/gpu
make -f Makefile.linux_opencl
cd ../../src
make yes-gpu
make mpi

The CMake build system works here too.

Answer 2

Quick look says it supports both AMD & NVidia (OpenCL & CUDA), so the answer is likely "yes". Did you try to clone from their github repo and build it with CMake ?

cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON

i'm wildly guessing whatever makefiles they have are outdated...

Answer 3

I had the same problem, running R9 280x from some mining equipment. I had succeeded with this configuration:

My prereqs:

• Motherboard: Gigabyte P55A-UD4
• CPU: intel core i5 760
• GPU: R9 280x

Drivers

1. Set the hardware switch on the gpu to position 1 (default position) Download and install Ubuntu 14.06.3 (make sure that the kernel is Linux 3.19)

2. Check if the correct kernel is installed with uname -r

3. Run: apt-get update and upgrade

4. Run: sudo apt-get install git make cmake gcc g++ gzip libfftw3-dev libtbb-dev mklibs mpich mpi-default-dev openmpi-bin ocl-icd-opencl-dev lib32gcc1 libc6-i386 dkms

5. From the AMD’s official site (for 280x: https://www.amd.com/en/support/graphics/amd-radeon-r9-series/amd-radeon-r9-200-series/amd-radeon-r9-280x) download all 4 drivers (fglrx, fglrx-core, fglrx-dev and fglrx-amdcccle) version 15.302 for Ubuntu 14.04. Use the installer notes file to install them properly (in the order specified below (or in the notes file)!)

6. Run: sudo dpkg -i fglrx-core_15.302-0ubuntu1_amd64_ub_14.01.deb fglrx_15.302-0ubuntu1_amd64_ub_14.01.deb fglrx-dev_15.302-0ubuntu1_amd64_ub_14.01.deb fglrx-amdcccle_15.302-0ubuntu1_amd64_ub_14.01.deb

7. Check if all drivers are installed properly with: dpkg -l fglrx-core fglrx fglrx-dev fglrx-amdcccle

8. Reboot machine

9. Run: clinfo and check if any errors exist (I had problems with fglrx)

LAMMPS

1. From home directory run: git clone http://github.com/lammps/lammps.git or extract any older version of lammps (from Github or other sites). Currently the version is 19 sep 2019

2. In the folder ~/lammps/lib/gpu check if Makefile.linux_opencl is ok with your sistem (for 280x i had used the default settings)

3. Compile the file using “make -f Makefile.linux_opencl” from the lib/gpu folder

4. Go to LAMMPS's src directory and run from there : make yes-gpu, make yes-user-omp

5. In the folder src/MAKE enable the cxx98 C++ compiler by deleting the comment (# mark) in the file make_mpi, line: LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98

6. from folder src/ run: make mpi

7. Your LAMMPS program should be compiled, the main file is located in the folder lammps/src/lmp_mpi.

8. When running the program you should run it via this directory or add this directory to PATH (export PATH="$PATH:/lammps/src")

Further work

Although when I wanted to install on newer hardware (ASUS prime b250m-k and intel pentium g4600) I had problems with graphical drivers, but I hadn't resolved the problem.