Commit 8429d14c authored by Daniel Wortmann's avatar Daniel Wortmann

Last preparations for MaX release: added some nice output updated README

parent ba958398
......@@ -46,13 +46,17 @@ global: code used everywhere (here you find types.F90 with the data-types)
cmake: definitions used by cmake (see Installation)
If you modify FLEUR please do so in the develop branch by running
git checkout -t origin/develop
after cloning the git repository.
----------------------------------------------
2. Installation
----------------------------------------------
For the compilation of FLEUR you will need:
- Fortran compiler (should support Fortran2003)
- Fortran compiler (should support Fortran2008)
- Compatible C compiler for the XML-IO
- cmake for controlling the make-process
- Libraries:
......@@ -72,9 +76,15 @@ change to the build directory and type:
cmake ../src
make
This might generate the FLEUR executables. If you get errors, you have to adjust cmake
so that your build system is correctly set-up. To do so, please adjust cmake.config. You might
find inspiration in the cmake.???.config files provided for several systems.
This might generate the FLEUR executables. It most probable will only work on systems we know as
only for those there will be specific configurations in the cmake directory.
If you get errors, you have to configure your build system yourself.
There are two options to do that.
- Either set the environment variable FC to either ifort,pgfortran or gfortran.
Then the configuration in the cmake directory will be used from cmake.[ifort|gfortran|pgfortran].config will be used that can again work for your system or can be adjusted.
- Or you run cmake with the option -DFleur_custom_toolchain and you adjust cmake.config to your needs.
You might find inspiration in the cmake.???.config files provided for several systems.
If your build environment is recognized correctly you can obtain the following executables:
inpgen - the input generator of FLEUR
......
......@@ -5,6 +5,7 @@ main/cdngen.f90
main/fleur.F90
main/fleur_init.F90
main/fleur_job.F90
main/fleur_info.f90
main/mix.F90
main/optional.f90
main/totale.f90
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_fleur_info
IMPLICIT NONE
CONTAINS
SUBROUTINE fleur_info()
USE m_compile_descr
USE m_constants
USE m_juDFT
IMPLICIT NONE
CHARACTER(LEN=50):: gitdesc,githash,compile_date,compile_user,compile_host
PRINT *," Welcome to FLEUR (www.flapw.de) "
PRINT *," MaX-Release 1 (www.max-centre.eu)"
IF (.NOT. (juDFT_was_argument("-h").OR.juDFT_was_argument("--help"))) RETURN
!now print version info and help on command line arguments:
CALL get_compile_desc(gitdesc,githash,compile_date,compile_user,compile_host)
WRITE(*,*) "This is version: ",version_const
WRITE(*,*) "FLEUR was compiled at ",TRIM(compile_date)," by ",TRIM(compile_user)," on ",TRIM(compile_host)
WRITE(*,*) "Its git version is ",TRIM(gitdesc)," with hash: ",TRIM(githash)
WRITE(*,*)
WRITE(*,*)"------------------------------------------------------"
WRITE(*,*)"Usage info:"
WRITE(*,*)"The following command line options are known:"
WRITE(*,*)"-da,-mem,-mpi,-hdf: choose a storage for the eigenvalues"
WRITE(*,*)" and eigenvectors. The default will depend"
WRITE(*,*)" be -mem for serial and -mpi for parallel builds"
WRITE(*,*)""
WRITE(*,*)"-lapack,-lapack2,"
write(*,*)"-elpa,-scalapack,"
WRITE(*,*)"-elemental,-magma : choose diagonalization. Not all might be available"
WRITE(*,*)""
WRITE(*,*)"-debugtime : write out the start/stop of all timers to STDOUT"
WRITE(*,*)""
WRITE(*,*)"-genEnpara : write enpara file"
WRITE(*,*)""
WRITE(*,*)"-xmlInput : use inp.xml instead of inp"
WRITE(*,*)""
WRITE(*,*)"-j #:DIR : run subjob in directory DIR using # PEs"
WRITE(*,*)"-f FILENAME : obtain info on subjobs from file FILENAME"
WRITE(*,*)""
WRITE(*,*)"-h, --help : print this text :-)"
WRITE(*,*)""
WRITE(*,*)"Please check the documentation on www.flapw.de for more details"
CALL juDFT_error("help was written")
END SUBROUTINE fleur_info
END MODULE m_fleur_info
......@@ -128,8 +128,9 @@ CONTAINS
END SUBROUTINE
SUBROUTINE fleur_job_init()
USE m_fleur_info
INTEGER:: i
INTEGER:: irank=1
INTEGER:: irank=0
#ifdef CPP_MPI
INCLUDE 'mpif.h'
INTEGER ierr(3)
......@@ -139,6 +140,7 @@ CONTAINS
!$ juDFT_error("MPI not usable with OpenMP")
!Select the io-mode from the command-line
#endif
if (irank==0) call fleur_info()
END SUBROUTINE
SUBROUTINE fleur_job_execute(jobs)
......
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