ARTED: Ab-initio Real-Time Electron Dynamics Simulator

ARTED (Ab-initio Real-Time Electron Dynamics simulator) is an open-source computer codes for first-principles calculations of electron dynamics and light-matter interactions. It is based on time-dependent density functional theory solving time-dependent Kohn-Sham equation in real time using pseudopotentials and real-space grid representation.

ARTED has been developed in such a way that it runs optimally in the following supercomputer platforms:

• K-computer
• Fujitsu FX100 supercomputer system
• Linux PC Cluster with x86-64 CPU
• Linux PC Cluster with Intel Xeon Phi (Knights Corner)

ARTED has been developed by ARTED developers with support from Center for Computational Sciences, University of Tsukuba.

Build

We use CMake cross-platform build tools.

CMake detects the below configurations automatically,

• MPI Fortran/C compiler
• OpenMP flag
• LAPACK(/BLAS) libraries

for your computer

$ ./build
or
$ mkdir build_dir
$ cd build_dir
$ cmake .. && make

for COMA at CCS, University of Tsukuba

$ ./build -t sc intel avx knc
or
$ mkdir build_dir
$ cd builld_dir
$ cmake -D CMAKE_PLATFORM_TOOLCHAIN=intel-knc && make
$ cmake -D CMAKE_PLATFORM_TOOLCHAIN=intel-avx && make

for K-computer at RIKEN AICS

$ ./build -t sc fujitsu k
or
$ mkdir build_dir
$ cd builld_dir
$ cmake -D CMAKE_PLATFORM_TOOLCHAIN=fujitsu-k && make

for FX100 system at Nagoya University

$ ./built fujitsu fx100
or
$ mkdir build_dir
$ cd builld_dir
$ cmake -D CMAKE_PLATFORM_TOOLCHAIN=fujitsu-fx100 && make

Generic version (GNU compiler)

$ ./built fujitsu fx100
or
$ mkdir build_dir
$ cd builld_dir
$ cmake -D CMAKE_PLATFORM_TOOLCHAIN=gnu-generic && make

Execution/Simulation

Please read to jobscript directory files.

$ mpirun -np $NUM_MPI_PROCS ./bin/ARTED_sc.cpu < ./data/input_sc.dat

Test Environment

COMA at CCS, University of Tsukuba

1. Intel Compiler version 16.0.2
2. Intel MPI 5.1.3
3. Intel MKL 11.3.2

K-computer at RIKEN AICS

1. Fujitsu Compiler version K-1.2.0-20-1

FX100 system at Nagoya University

1. Fujitsu Compiler Driver Version 2.0.0

GNU Compiler (Generic version)

1. GCC version 4.4.7
2. OpenMPI 1.10.3
3. LAPACK 3.6.0

License

ARTED is available under Apache License version 2.0.

Copyright 2016 ARTED developers

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.