Commit d7a64dae authored by Gregor Michalicek's avatar Gregor Michalicek

Write out file header also when XML code path is used.

parent b4d53b0c
......@@ -18,7 +18,7 @@ CONTAINS
USE m_types
USE m_dimen7
USE m_firstglance
USE m_constants
USE m_writeOutHeader
IMPLICIT NONE
TYPE(t_mpi),INTENT(INOUT) :: mpi
TYPE(t_input),INTENT(INOUT) :: input
......@@ -48,8 +48,6 @@ CONTAINS
oneD%odd%d1=.TRUE.
l_kpts=.TRUE.
IF (mpi%irank.EQ.0) call priv_hello(version_const)
WRITE (6,*) 'Your parameters: '
......@@ -239,48 +237,4 @@ CONTAINS
END SUBROUTINE dimens
SUBROUTINE priv_hello(ivers)
USE m_compile_descr
IMPLICIT NONE
CHARACTER(len=9), INTENT (IN) :: ivers
CHARACTER(len=9) :: cppflag(11)
CHARACTER(LEN=500):: infostring
INTEGER :: i,j
WRITE (6,*) 'This output is generated by ',ivers
WRITE (6,*) ' * * '
#if ( defined(CPP_AIX) )
WRITE (6,*) ' * \\:/ *'
#else
WRITE (6,*) ' * \:/ *'
#endif
WRITE (6,*) ' * | *'
WRITE (6,*) ' * * '
WRITE (6,*)
CALL get_compile_desc_string(infostring)
write(6,'(a500)') infostring
CALL getComputerArchitectures(cppflag,i) ! First determine the architecture
IF (i.GT.1) THEN
WRITE (6,*) 'You set compiler flags for more than one'
WRITE (6,*) 'architecture: ', (cppflag(j),j=1,i)
WRITE (6,*) 'Define only one system architecture! '
CALL juDFT_error("Define only one system architecture! "&
& ,calledby ="dimens")
ENDIF
IF (i == 0) THEN
WRITE (6,*) 'No system architecture specified in Makefile'
cppflag(1) = 'GEN'
ENDIF
!
! check for double precision etc.
!
CALL getAdditionalCompilationFlags(cppflag,i)
IF (i.GT.0) THEN
WRITE (6,*) 'Additional flags are: ', (cppflag(j),j=1,i)
ENDIF
END SUBROUTINE priv_hello
END MODULE m_dimens
END MODULE m_dimens
......@@ -21,6 +21,7 @@ io/pot_io.F90
io/rw_inp.f90
io/rw_noco.f90
io/r_inpXML.F90
io/writeOutHeader.F90
io/wrtdop.f90
io/w_inpXML.f90
io/xsf_io.f90
......
!--------------------------------------------------------------------------------
! Copyright (c) 2017 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_writeOutHeader
CONTAINS
SUBROUTINE writeOutHeader()
USE m_juDFT
USE m_utility
USE m_constants
USE m_compile_descr
IMPLICIT NONE
CHARACTER(len=9) :: cppflag(11)
CHARACTER(LEN=500):: infostring
INTEGER :: i,j
WRITE (6,*) 'This output is generated by ',version_const
WRITE (6,*) ' * * '
#if ( defined(CPP_AIX) )
WRITE (6,*) ' * \\:/ *'
#else
WRITE (6,*) ' * \:/ *'
#endif
WRITE (6,*) ' * | *'
WRITE (6,*) ' * * '
WRITE (6,*)
CALL get_compile_desc_string(infostring)
write(6,'(a500)') infostring
CALL getComputerArchitectures(cppflag,i) ! First determine the architecture
IF (i.GT.1) THEN
WRITE (6,*) 'You set compiler flags for more than one'
WRITE (6,*) 'architecture: ', (cppflag(j),j=1,i)
WRITE (6,*) 'Define only one system architecture! '
CALL juDFT_error("Define only one system architecture! "&
& ,calledby ="dimens")
ENDIF
IF (i == 0) THEN
WRITE (6,*) 'No system architecture specified in Makefile'
cppflag(1) = 'GEN'
ENDIF
!
! check for double precision etc.
!
CALL getAdditionalCompilationFlags(cppflag,i)
IF (i.GT.0) THEN
WRITE (6,*) 'Additional flags are: ', (cppflag(j),j=1,i)
ENDIF
END SUBROUTINE writeOutHeader
END MODULE m_writeOutHeader
......@@ -29,6 +29,7 @@
USE m_cdn_io
USE m_fleur_info
USE m_checks
USE m_writeOutHeader
#ifdef CPP_MPI
USE m_mpi_bc_all, ONLY : mpi_bc_all
#endif
......@@ -121,6 +122,7 @@
#if !(defined(__TOS_BGQ__)||defined(__PGI))
!Do not open out-file on BlueGene
OPEN (6,file='out',form='formatted',status='unknown')
CALL writeOutHeader()
#endif
OPEN (16,file='inf',form='formatted',status='unknown')
ENDIF
......@@ -130,6 +132,7 @@
kpts%numSpecialPoints = 1
IF (input%l_inpXML) THEN
IF (mpi%irank.EQ.0) THEN
WRITE (6,*) 'XML code path used: Calculation parameters are stored in out.xml'
ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
ALLOCATE(noel(1),atomTypeSpecies(1),speciesRepAtomType(1))
ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
......
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