Dalton is configured using CMake, typically via the
and subsequently compiled using make or gmake.
setup script is a useful front-end to CMake.
You need Python to run
To see all options, run:
$ ./setup --help
setup script does nothing else than creating the directory “build” and
calling CMake with appropriate environment variables and flags.
In a typical installation we first configure with
setup and then compile with
$ ./setup [--flags] $ cd build $ make
By default CMake builds out of source. This means that all object files and the final binary are generated outside of the source directory. Typically the build directory is called “build”, but you can change the name of the build directory (e.g. “build_gfortran”):
$ ./setup [--flags] build_gfortran $ cd build_gfortran $ make
You can compile the code using all available several cores:
$ make -j
In order to get familiar with the configuration setup, let us demonstrate some typical configuration scenarios.
Configure for parallel compilation using MPI (make sure to properly export MPI paths):
$ ./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx
There is a shortcut for it:
$ ./setup --mpi
Configure for parallel compilation using Intel MPI:
$ ./setup --fc=mpiifort --cc=mpiicc --cxx=mpiicpc
Configure for sequential compilation using ifort/icc/icpc and link against parallel mkl:
$ ./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel
Configure for sequential compilation using gfortran/gcc/g++:
$ ./setup --fc=gfortran --cc=gcc --cxx=g++
Parallel compilation on a Cray:
./setup --fc=ftn --cc=cc --cxx=CC --cray --mpi
Parallel compilation on a SGI using Intel compilers and MPT:
./setup --fc=ifort --cc=icc --cxx=icpc --sgi-mpt
You get the idea. The configuration is usually good at detecting math libraries
automatically, provided you export the proper environment variable
see Linking to math libraries.
What to do if CMake is not available or too old?¶
If it is your machine and you have an Ubuntu or Debian-based distribution:
$ sudo apt-get install cmake
$ sudo yum install cmake
Similar mechanisms exist for other distributions or operating systems. Please consult Google.
If it is a cluster, please ask the Administrator to install/upgrade CMake.
If it is a cluster, but you prefer to install it yourself (it is easy):
- Download the latest pre-compiled tarball from http://www.cmake.org/download/
- Extract the downloaded tarball
- Set correct PATH variable