FLAME: a library for atomistic modeling environments
FLAME is a highly modular open source software package to perform atomistic simulations using a variety of techniques.
The documentation is available in subdirectory docs as well as on
GitLab Pages.
FLAME requires autoconf and automake.
IMPORTANT NOTE:currently only automake up to version 1.15.1
is supported due to changes introduced in later versions
that break the Makefile structure.
Any Fortran and C compiler should in principle work for compiling FLAME.
However, we recommend using the Intel Fortran and C compiler.
FLAME has to be linked to Blas, LaPack, and FFT libraries.
They can be obtained as part of the Intel Math Kernel Library (MKL),
which is the recommended route. In principle, other
implementations of the libraries should also work.
Linking to Atsushi Togo’s SPGLIB is recommended.
The currently supported
and well-tested version is 1.6.x and can be found here:
https://sourceforge.net/projects/spglib/files/spglib/
Linking to LAMMPS requires the installation of LAMMPS with
the desired potentials. The best upported and well tested version is
r12824:
Futile is required, a library of tools developed as part of the BigDFT project.
Installation of python is required. Currently,
only python 2.7 is supported. Future releases of FLAME will
support python 3
First, install futile which is
a set of utilities from the BigDFT project.
Preferably, use the version provided with
FLAME to avoid conflicts.
Untar the included futile-suite.tar.gz (tar -zxvf futile-suite.tar.gz), then
create a new build directory (e.g., mkdir futile-build ; cd futile-build), and from there run
for GNU compilers:
path_to_futile_source/Installer.py build futile -c
CC=gcc CXX=g++ FC=gfortran F77=gfortran \
--with-ext-linalg="-llapack -lblas"
for Intel compilers:
path_to_futile_source/Installer.py build futile -c FCFLAGS=-O2 \
--with-ext-linalg="-L$MKLROOT/lib/intel64 \
-lmkl_rt -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -liomp5 -lm" \
CC=icc CXX=icpc FC=ifort F77=ifort
for parallel compilation use the corresponding MPI wrappers:
path_to_futile_source/Installer.py build futile -c FCFLAGS=-O2 \
--with-ext-linalg="-L$MKLROOT/lib/intel64 \
-lmkl_rt -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -liomp5 -lm" \
CC=mpicc CXX=mpicxx FC=mpif90 F77=mpif90
follwed by make build if necessary.
Make sure to adapt the library locations and
the linking flags appropriately.
After the installation of futile, we need to link it
with FLAME.
To display details on the general linking procedure, run:
path_to_futile_source/Installer.py link futile
To compile FLAME, change into the main FLAME directory and run:
autoreconf -fiCreate a build directory for FLAME (e.g., mkdir build-FLAME ; cd build-FLAME).
Explicitly replace $FUTILE with the full path of the futile build-directory during configure,
or define it as an environmental variable:
export FUTILE=path_to_futile_buildNote that providing the FUTILE variable is required to successfully compile FLAME, and is not optional.
Then, run configure.
For Intel compilers and MPI parallelization:
path_to_flame_source/configure FC=mpif90 F77=mpif90 CXX=mpicc CC=mpicc \
FCFLAGS="-I$FUTILE/install/include -shared-intel -mcmodel=large -mkl=sequential" \
CFLAGS=-mcmodel=large "LIBS=-L$FUTILE/install/lib \
-L/$MKLROOT/lib/intel64 -lfutile-1 -lmkl_rt \
-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -liomp5 -lm -lyaml -ldl -lrt -cxxlib"
For GNU compilers without MKL:
path_to_flame_source/configure FC=mpif90 F77=mpif90 CXX=mpicc CC=mpicc \
FCFLAGS="-I$FUTILE/install/include -mcmodel=large" \
CFLAGS=-mcmodel=large "LIBS=-L$FUTILE/install/lib \
-lfutile-1 -lm -lyaml -llapack -lfftw3 -ldl -cxxlib"
To link with SPGLIB, append--with-spglib SPGLIB_ROOT=path_to_spglib
To link with the BigDFT PSolver, append--with-bps BDIR=path_to_bigdft_root
To link with LAMMPS, append--with-lammps LAMMPS_ROOT=path_to_lammps_root
make to compile the code.src/flame.