Installing

1 Installing from Git

Ångström-dimer is available from a Git repository:

git clone https://git.colberg.org/peter/angstrom-dimer

In the repository, checkout the latest release version:

git checkout 1.0.0

If you have GnuPG, verify that the tag is signed by the following key:

git tag -v 1.0.0
Primary key fingerprint: 2997 6EC2 2BD1 EBBC CC77  F3A6 183B D5ED 3527 8611
     Subkey fingerprint: 983B F9D0 F02A 6014 0CEC  529F 767E 12A8 C92A 31CB

After installing the prerequisites as described below, run the test suite:

make test

2 Prerequisites

The following software is required to run the code:

It is recommended to install the required Lua modules using LuaRocks:

If you intend to run the code on a machine that is maintained by someone else, please ask them to install LuaJIT, LuaRocks, OpenCL, and HDF5. You may then install the Lua modules into your home directory using LuaRocks.

The following provides a step-by-step guide to installing the prerequisites using packages.mk, a makefile that automates the installation of various software packages into a user’s home directory or a system-wide directory. Each software is downloaded, verified against a fingerprint, compiled, and installed into its own subdirectory. The installed software is intended—but not required—to be used together with environment modules.

2.1 LuaJIT

GCC is required to compile LuaJIT. Please refer to the LuaJIT installation manual for details.

LuaJIT may be downloaded and installed with

make -f packages.mk PREFIX=$HOME/opt install-luajit

LuaJIT may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-luajit >> ~/.bashrc

After restarting the shell, verify that the LuaJIT interpreter works:

luajit

You may exit the interpreter using Ctrl + d.

2.2 LuaRocks

LuaRocks is a package manager for Lua modules. Please refer to the LuaRocks documentation for details.

LuaRocks must be installed using LuaJIT, since we will be installing modules that require LuaJIT to run tests.

LuaRocks may be downloaded and installed with

make -f packages.mk PREFIX=$HOME/opt install-luarocks

LuaRocks may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-luarocks >> ~/.bashrc

Append the following line in verbatim to your ~/.bashrc

eval $(luarocks path)

which sets the environment variable LUA_PATH.

After restarting the shell, verify that LuaRocks works:

luarocks help

2.3 OpenCL

An OpenCL installation consists of two parts: an OpenCL library and one or multiple OpenCL drivers. Programs link against the OpenCL library to use OpenCL. The OpenCL library loads an OpenCL driver to access the devices of the corresponding platform.

All vendors ship both the library and a driver for their supported devices. Due to the vendor-independent OpenCL ICD extension, any OpenCL library may be used with any OpenCL driver, as long as the OpenCL version of the library is equal or greater than the OpenCL version of the driver.

2.3.1 OpenCL library

Separate installation of an OpenCL library is not needed in most cases.

Installing the free/libre OpenCL library ocl-icd may be useful when setting up OpenCL on a machine without root privileges. By default, OpenCL drivers are configured by creating a file /etc/OpenCL/<driver>.icd that contains the library name of the driver, e.g., libnvidia-opencl.so.1. Using ocl-icd, the OpenCL drivers directory may be overriden by setting the environment variable OCL_ICD_VENDORS, to a path in the user’s home directory, or directly to the library name of the driver.

ocl-icd may be installed with

make -f packages.mk PREFIX=$HOME/opt install-opencl-icd

ocl-icd may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-opencl-icd >> ~/.bashrc

2.3.2 OpenCL drivers

All currently available drivers that comply with OpenCL version 1.1 and later are non-free software. The pocl project is working on a free/libre OpenCL driver for CPUs, but so far it does not provide the features and performance necessary to run the code.

For AMD GPUs, you need to install the AMD GPU driver. The driver installs the tool clinfo that displays information about all available OpenCL devices. A headless server may require running—but not using—the X server to access AMD GPU devices.

For NVIDIA GPUs, you need to install the NVIDIA GPU driver. The driver installs the tool nvidia-smi that displays information about available NVIDIA GPUs. The NVIDIA Visual Profiler may be used to interactively profile OpenCL kernels on NVIDIA GPUs; note that OpenCL profiling requires NVIDIA CUDA driver version 4.2 or earlier, which does not work with NVIDIA Tesla GPUs newer than the Fermi microarchitecture.

For Intel Core and Intel Xeon CPUs, the Intel OpenCL driver may be installed with

make -f packages.mk PREFIX=$HOME/opt install-intel-opencl-icd

The Intel OpenCL driver may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-intel-opencl-icd >> ~/.bashrc

For x86-64 CPUs, the AMD OpenCL driver may be installed with

make -f packages.mk PREFIX=$HOME/opt install-amd-opencl-icd

The AMD OpenCL driver may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-amd-opencl-icd >> ~/.bashrc

Both drivers are configured for use with ocl-icd installed above.

2.4 HDF5

The HDF5 library may be installed with

make -f packages.mk PREFIX=$HOME/opt install-hdf5

If you wish to compile HDF5 including the MPIO driver for parallel HDF5 use

make -f packages.mk PREFIX=$HOME/opt install-hdf5 USE_MPI=1

This requires the same compiler version that was used to compile the MPI library.

The HDF5 library may be included in your shell environment with

make -f packages.mk PREFIX=$HOME/opt env-hdf5 >> ~/.bashrc

After restarting the shell, verify that HDF5 works:

h5dump

2.5 OpenCL for Lua

An OpenCL device is required to run tests during installation.

OpenCL for Lua may be installed with

luarocks install --local opencl

2.6 HDF5 for Lua

GCC is required to parse the HDF5 library headers. Please refer to HDF5 for Lua installation manual for details.

HDF5 for Lua may be installed with

luarocks install --local hdf5

2.7 Templet for Lua

Templet for Lua may be installed with

luarocks install --local templet

2.8 ljsyscall

ljsyscall may be installed with

luarocks install --local ljsyscall

2.9 Lua CJSON

Lua CJSON may be installed with

luarocks install --local lua-cjson