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

init/dimens.F90

@@ -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

io/CMakeLists.txt

@@ -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

io/writeOutHeader.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

main/fleur_init.F90

@@ -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))