Master Equation System Solver
The primary purpose of the program is to calculate temperature and pressure dependent rate coefficients for complex-forming reactions via solution of the one-dimensional master equation. Ancillary calculations of various quantities (e.g., stabilization probabilities for microcanonical initial distributions, microcanonical rate constants, partition functions, and related thermochemical information, time dependent propagation of species populations, etc.) are also available.
The automech channel on prefix.dev provides two conda packages with the same executables (mess, messpf, messabs).
Install only one of them.
mess-static has fully static executables that run on any x86-64 Linux, with no runtime dependencies:
# conda (or mamba)
conda install -c https://repo.prefix.dev/automech mess-static
# Pixi, for all your projects
pixi global install -c https://repo.prefix.dev/automech mess-static
# Pixi, in a workspace
pixi workspace channel add https://repo.prefix.dev/automech && pixi add mess-static
mess is linked against the conda-forge libraries (OpenBLAS, GSL), so it also needs the conda-forge channel:
# conda (or mamba)
conda install -c https://repo.prefix.dev/automech -c conda-forge mess
# Pixi, for all your projects
pixi global install -c https://repo.prefix.dev/automech -c conda-forge mess
# Pixi, in a workspace (which has the conda-forge channel by default)
pixi workspace channel add https://repo.prefix.dev/automech && pixi add mess
The static executables are also attached to each GitHub release as a tarball, for systems without conda.
The changes in each release are listed in CHANGELOG.md.
The auto-mech channel on anaconda.org keeps the mess-static packages up to version 2026.2.4 and gets no new ones.
The build uses Pixi, with all dependencies from conda-forge:
- ILP64 BLAS/LAPACK:
openblas-ilp64 - GSL
- OpenMP
- SLATEC: the routines MESS needs are vendored in
external/SLATEC
From the repository root:
pixi run test # build MESS (linked against conda-forge libraries) and run the examples
pixi run -e static test # the same for the fully static executables
The executables (mess, messpf, messabs) are in .pixi/envs/default/bin/ and .pixi/envs/static/bin/.
pixi shell puts the default ones on your PATH.
CMakeLists.txt is a standard CMake project. It needs C, C++ and Fortran compilers, an ILP64 (64-bit integer) BLAS/LAPACK, GSL and OpenMP.
cmake -B build -DBLAS_LIBRARIES=/path/to/libopenblas64_.so -DLAPACK_LIBRARIES=/path/to/libopenblas64_.so -DMESS_BLAS_SUFFIX=64_
cmake --build build
Options:
BLAS_LIBRARIES,LAPACK_LIBRARIES: the ILP64 library. These can be left out if CMake's FindBLAS finds it (e.g.-DBLA_VENDOR=Intel10_64ilpfor MKL).MESS_BLAS_SUFFIX: the suffix on the library's BLAS/LAPACK symbol names, if any. For example,64_for OpenBLAS built withSYMBOLSUFFIX=64_, like conda-forge'slibopenblas64_.so. Check withnm -D <library> | grep dsyev. The static archivelibopenblas64_.ahas no suffix.MESS_STATIC(defaultOFF): link fully static executables.
See Y. Georgievskii, J. A. Miller, M. P. Burke, and S. J. Klippenstein, Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A, 117, 12146-12154 (2013).
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under DOE Contract Number DE-AC02-06CH11357 as well as the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The ECP is a collaborative effort of two DOE organizations, the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem including software, applications, hardware, advanced system engineering, and early test bed platforms to support the nation's exascale computing imperative.
Copyright (c) 2018 Yuri Georgievski (ygeorgi@anl.gov), Stephen J. Klippenstein (sjk@anl.gov), and Argonne National Laboratory.
Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.