Updated timing routines

io/w_inpXML.f90

@@ -25,7 +25,7 @@ SUBROUTINE w_inpXML(&
 &                   numSpecies,enpara)
 
    USE m_types
-   USE m_juDFT_init
+   USE m_juDFT
    USE m_constants
    USE m_xmlOutput
 

juDFT/CMakeLists.txt

@@ -16,4 +16,5 @@ juDFT/init.F90
 juDFT/juDFT.F90
 juDFT/stop.F90
 juDFT/time.F90
+juDFT/args.F90
 )

juDFT/init.F90

@@ -8,28 +8,9 @@
       USE m_judft_time
       IMPLICIT NONE
       PRIVATE
-      PUBLIC juDFT_init,juDFT_was_argument
+      PUBLIC juDFT_init
       CONTAINS
      
-      FUNCTION juDFT_was_argument(arg) RESULT(OK)
-      IMPLICIT NONE
-      CHARACTER(len=*),INTENT(IN)::arg
-      LOGICAL ok
-
-      INTEGER:: i
-      CHARACTER(LEN=30)::str
-      ok=.false.
-      DO i=1,command_argument_count()
-         CALL get_command_argument(i,str)
-         IF(adjustl(str)==adjustl(arg)) ok=.true.
-      ENDDO
-      IF (ok) return
-      !Test for environment variable as well
-      CALL get_environment_variable("juDFT",str,status=i)
-      IF (i==0) ok=index(str,adjustl(arg))>0
- 
-      END FUNCTION
-
       SUBROUTINE juDFT_init()
       CALL signal_handler()
       END SUBROUTINE juDFT_init

juDFT/juDFT.F90

@@ -8,5 +8,6 @@
       USE m_juDFT_stop
       USE m_juDFT_time
       USE m_juDFT_init
+      USE m_judft_args
 
       END MODULE m_juDFT

juDFT/time.F90

@@ -4,23 +4,24 @@
 ! of the MIT license as expressed in the LICENSE file in more detail.
 !--------------------------------------------------------------------------------
 
-      MODULE m_juDFT_time
-!*****************************************************************
-!     DESC:Timer module for measuring the execution times of different
-!     parts of the code
-!     timestart and timestop should be
-!     called with suitable names for timers
-!     Daniel Wortmann, Fri Sep  6 11:53:08 2002
-!*****************************************************************
+MODULE m_juDFT_time
+  !*****************************************************************
+  !     DESC:Timer module for measuring the execution times of different
+  !     parts of the code
+  !     timestart and timestop should be
+  !     called with suitable names for timers
+  !     Daniel Wortmann, Fri Sep  6 11:53:08 2002
+  !*****************************************************************
   USE m_xmlOutput
   IMPLICIT NONE
-!     List of different timers
+  !     List of different timers
   PRIVATE
   INTEGER,PARAMETER         :: max_subtimer=5 ! blocks of subtimers are allocated in this size
   REAL                      :: min_time=0.02 ! minimal time to display in output (part of total)
+  LOGICAL                   :: l_debug  !write out each start& stop of timer
   TYPE t_p
      TYPE(t_timer),POINTER:: p
-      END TYPE
+  END TYPE t_p
 
   TYPE t_timer
      REAL                  :: starttime
@@ -29,7 +30,7 @@
      INTEGER               :: n_subtimers
      TYPE(t_p),ALLOCATABLE :: subtimer(:)
      TYPE(t_timer),POINTER :: parenttimer
-      END TYPE
+  END TYPE t_timer
 
   TYPE(t_timer),POINTER,SAVE:: globaltimer=>NULL()
   TYPE(t_timer),POINTER,SAVE:: current_timer=>NULL()
@@ -40,7 +41,7 @@
   PUBLIC resetIterationDependentTimers
   PUBLIC juDFT_time_lastlocation !should not be used
 
-      CONTAINS
+CONTAINS
 
 
 
@@ -61,16 +62,16 @@
     t%n_subtimers=0
     ALLOCATE(t%subtimer(max_subtimer))
 
-      IF (associated(current_timer)) THEN
+    IF (ASSOCIATED(current_timer)) THEN
        ALLOCATE(t%parenttimer)
        t%parenttimer=>current_timer
        !now add timer to list of subtimers of parenttimer
-         IF (current_timer%n_subtimers+1>size(current_timer%subtimer)) THEN
-                ALLOCATE(tmp(size(current_timer%subtimer)))
+       IF (current_timer%n_subtimers+1>SIZE(current_timer%subtimer)) THEN
+          ALLOCATE(tmp(SIZE(current_timer%subtimer)))
           tmp=current_timer%subtimer
           DEALLOCATE(current_timer%subtimer)
-                ALLOCATE(current_timer%subtimer(size(tmp)+max_subtimer))
-                current_timer%subtimer(:size(tmp))=tmp
+          ALLOCATE(current_timer%subtimer(SIZE(tmp)+max_subtimer))
+          current_timer%subtimer(:SIZE(tmp))=tmp
           DEALLOCATE(tmp)
        ENDIF
 
@@ -87,6 +88,7 @@
   !<-- S: timestart(timer)
 
   SUBROUTINE timestart(ttimer,file,line)
+    USE m_judft_args
     IMPLICIT NONE
     CHARACTER(LEN =*),INTENT(IN)          :: ttimer
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL  :: file
@@ -95,39 +97,30 @@
     INTEGER::n
 #ifdef CPP_MPI
     INTEGER::irank,ierr
-      include 'mpif.h'
+    INCLUDE 'mpif.h'
 #endif
-      IF (present(file)) lastfile=file
-      IF (present(line)) lastline=line
-      IF (.NOT.associated(current_timer)) THEN
+    IF (PRESENT(file)) lastfile=file
+    IF (PRESENT(line)) lastline=line
+    IF (.NOT.ASSOCIATED(current_timer)) THEN
        CALL priv_new_timer("Total Run")
+       l_debug=judft_was_Argument("-debugtime")
     ENDIF
 
     DO n=1,current_timer%n_subtimers
-        IF (trim(ttimer)==trim(current_timer%subtimer(n)%p%name)) THEN
+       IF (TRIM(ttimer)==TRIM(current_timer%subtimer(n)%p%name)) THEN
           current_timer=>current_timer%subtimer(n)%p
           IF (current_timer%starttime>0) THEN
              WRITE(*,*) "Timer already running:",ttimer
              STOP "BUG:starttime"
           ENDIF
           current_timer%starttime=cputime()
-#ifdef CPP_DEBUG
-#ifdef CPP_MPI
-           CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
-#endif
-           WRITE(*,"(i3,3a,i10)") irank," started: ",current_timer%name," at:",cputime()
-#endif
+          CALL priv_debug_output(" started ",current_timer%name)
           RETURN
        ENDIF
     ENDDO
     !new subtimer
     CALL priv_new_timer(ttimer)
-#ifdef CPP_DEBUG
-#ifdef CPP_MPI
-           CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
-#endif
-           WRITE(*,*) irank," started: ",current_timer%name
-#endif
+    CALL priv_debug_output(" started ",current_timer%name)
   END SUBROUTINE timestart
 
   !>
@@ -136,7 +129,7 @@
   SUBROUTINE timestop(ttimer)
     CHARACTER(LEN =*),INTENT(IN) :: ttimer
 
-      IF (.NOT.trim(ttimer)==trim(current_timer%name)) THEN
+    IF (.NOT.TRIM(ttimer)==TRIM(current_timer%name)) THEN
        WRITE(*,*)"Current timer:",current_timer%name," could not stop:",ttimer
        STOP "BUG:timestop"
     ENDIF
@@ -147,13 +140,27 @@
     current_timer%time=current_timer%time+cputime()-current_timer%starttime
     current_timer%starttime=-1
 
-#ifdef CPP_DEBUG
-      CALL priv_writetimes(current_timer,5,6)
-#endif
+    CALL priv_debug_output(" stopped ",current_timer%name)
+
     current_timer=>current_timer%parenttimer
   END SUBROUTINE timestop
 
   !>
+  SUBROUTINE priv_debug_output(startstop,name)
+    IMPLICIT NONE
+    CHARACTER(LEN=*),INTENT(IN):: startstop,name
+#ifdef CPP_MPI
+    INTEGER::irank,ierr
+    INCLUDE 'mpif.h'
+#endif
+    IF (.NOT.l_debug) RETURN
+#ifdef CPP_MPI
+    CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
+    WRITE(*,"(i3,3a,f10.3)") irank,startstop,name," at:",cputime()
+#else
+    WRITE(*,"(3a,f10.3)") startstop,name," at:",cputime()
+#endif      
+  END SUBROUTINE priv_debug_output
 
   RECURSIVE SUBROUTINE priv_writetimes_longest(timer,fid,timernames,timertimes)
     IMPLICIT NONE
@@ -164,10 +171,10 @@
 
     REAL,ALLOCATABLE              ::times(:)
     CHARACTER(LEN=60),ALLOCATABLE ::names(:)
-      real                          ::sum_time
+    REAL                          ::sum_time
 
-      integer :: n,i
-      IF (.NOT.present(timernames)) THEN
+    INTEGER :: n,i
+    IF (.NOT.PRESENT(timernames)) THEN
        ALLOCATE(times(10),names(10))
        times=0.0
        names=""
@@ -178,9 +185,9 @@
        WRITE(fid,*) "most relevant subroutines:"
        sum_time=0.0
        DO n=1,10
-                IF (maxval(times)<1E-4) exit
-                i=maxloc(times,dim=1)
-                WRITE(fid,"(a,T7,a,T46,a)") " ",trim(names(i)),timestring(times(i),timer%time,2)
+          IF (MAXVAL(times)<1E-4) EXIT
+          i=MAXLOC(times,dim=1)
+          WRITE(fid,"(a,T7,a,T46,a)") " ",TRIM(names(i)),timestring(times(i),timer%time,2)
           sum_time=sum_time+times(i)
           times(i)=0.0
        ENDDO
@@ -196,16 +203,16 @@
        CALL priv_writetimes_longest(timer%subtimer(n)%p,timernames=timernames,timertimes=timertimes)
        sum_time=sum_time-timer%subtimer(n)%p%time
     ENDDO
-      IF (sum_time>minval(timertimes)) THEN
-            i=minloc(timertimes,dim=1)
-            if (associated(timer%parenttimer)) THEN
-                  write(timernames(i),"(a18,'->',a40)") timer%parenttimer%name,timer%name
-            else
+    IF (sum_time>MINVAL(timertimes)) THEN
+       i=MINLOC(timertimes,dim=1)
+       IF (ASSOCIATED(timer%parenttimer)) THEN
+          WRITE(timernames(i),"(a18,'->',a40)") timer%parenttimer%name,timer%name
+       ELSE
           timernames(i)=timer%name
-            endif
+       ENDIF
        timertimes(i)=sum_time
     ENDIF
-      END SUBROUTINE
+  END SUBROUTINE priv_writetimes_longest
 
   RECURSIVE SUBROUTINE priv_writetimes(timer,level,fid,debug)
     IMPLICIT NONE
@@ -217,7 +224,7 @@
     REAL             :: time
     CHARACTER(LEN=30):: timername,indentstring
     WRITE(timername,"(i0)") level-1
-      WRITE(indentstring,"(100a)") (" ",n=2,(min(level,5))),trim(timername)
+    WRITE(indentstring,"(100a)") (" ",n=2,(MIN(level,5))),TRIM(timername)
     IF (timer%starttime>0) THEN
        time=timer%time+cputime()-timer%starttime
        timername=timer%name//" not term."
@@ -226,16 +233,16 @@
        timername=timer%name
     ENDIF
     IF (time<min_time*globaltimer%time) RETURN !do not print parts that take less than min_time
-      WRITE(fid,"(a,T7,a,T46,a)") trim(indentstring),trim(timername),timestring(time,globaltimer%time,level)
-      flush(fid)
-      IF (present(debug).OR.timer%n_subtimers==0) RETURN
+    WRITE(fid,"(a,T7,a,T46,a)") TRIM(indentstring),TRIM(timername),timestring(time,globaltimer%time,level)
+    FLUSH(fid)
+    IF (PRESENT(debug).OR.timer%n_subtimers==0) RETURN
 
     time=0
     DO n=1,timer%n_subtimers
        time=time+timer%subtimer(n)%p%time
     ENDDO
-      WRITE(fid,"(a,a,T46,a)") trim(indentstring)," measured in submodules:",timestring(time,-.1,level)
-      flush(fid)
+    WRITE(fid,"(a,a,T46,a)") TRIM(indentstring)," measured in submodules:",timestring(time,-.1,level)
+    FLUSH(fid)
     DO n=1,timer%n_subtimers
        CALL priv_writetimes(timer%subtimer(n)%p,level+1,fid)
     ENDDO
@@ -249,11 +256,11 @@
     IMPLICIT NONE
     TYPE(t_timer),INTENT(IN),OPTIONAL::location
 
-      IF (.NOT.present(location)) THEN
-         IF (associated(current_timer)) CALL writelocation(current_timer)
+    IF (.NOT.PRESENT(location)) THEN
+       IF (ASSOCIATED(current_timer)) CALL writelocation(current_timer)
     ELSE
        WRITE(*,*) "Timer:",location%name
-        IF (associated(location%parenttimer)) CALL writelocation(location%parenttimer)
+       IF (ASSOCIATED(location%parenttimer)) CALL writelocation(location%parenttimer)
     ENDIF
   END SUBROUTINE writelocation
 
@@ -265,14 +272,14 @@
     INTEGER :: fn,irank=0
     LOGICAL :: l_out
 #ifdef CPP_MPI
-      include "mpif.h"
+    INCLUDE "mpif.h"
     INTEGER::err,isize
 
     CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,err)
 #endif
-      IF (.NOT.associated(globaltimer)) RETURN !write nothing if no timing recorded
+    IF (.NOT.ASSOCIATED(globaltimer)) RETURN !write nothing if no timing recorded
     l_out=.FALSE.
-      IF (present(stdout)) l_out=stdout
+    IF (PRESENT(stdout)) l_out=stdout
     IF (l_out) THEN
        fn=6
     ELSE
@@ -285,11 +292,11 @@
        globaltimer%time=cputime()-globaltimer%starttime
        globaltimer%starttime=-1
     ENDIF
-      write(fn,"('Total execution time: ',i0,'sec')") int(globaltimer%time)
+    WRITE(fn,"('Total execution time: ',i0,'sec')") INT(globaltimer%time)
     CALL priv_writetimes_longest(globaltimer,fid=fn)
 
     WRITE(fn,"('Total execution time: ',i0,'sec, minimal timing printed:',i0,'sec')") &
-                  int(globaltimer%time),int(min_time*globaltimer%time)
+         INT(globaltimer%time),INT(min_time*globaltimer%time)
 #ifdef CPP_MPI
     CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,err)
     WRITE(fn,*) "Program used ",isize," PE"
@@ -304,7 +311,7 @@
     WRITE(fn,*) "Total timings:"
     min_time=0.0
     CALL priv_writetimes(globaltimer,1,fn)
-      flush(fn)
+    FLUSH(fn)
     IF (.NOT.l_out) CLOSE(2)
 
   END SUBROUTINE writetimes
@@ -318,13 +325,13 @@
     LOGICAL                :: l_out
     TYPE(t_timer), POINTER :: timer
 #ifdef CPP_MPI
-         include "mpif.h"
+    INCLUDE "mpif.h"
     INTEGER::err,isize
 
     CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,err)
 #endif
     IF (irank.NE.0) RETURN
-         IF (.NOT.associated(globaltimer)) RETURN !write nothing if no timing recorded
+    IF (.NOT.ASSOCIATED(globaltimer)) RETURN !write nothing if no timing recorded
 
     timer => globaltimer
     DO WHILE (TRIM(ADJUSTL(timer%name)).NE.'Iteration')
@@ -375,10 +382,10 @@
     WRITE(attributes(2),'(f12.3)') time
     IF(timer%n_subtimers.EQ.0) THEN
        CALL writeXMLElementForm('timer',(/'name ','value'/),attributes,&
-                                         reshape((/14+20-3*level,55-timerNameLength,timerNameLength,12/),(/2,2/)))
+            RESHAPE((/14+20-3*level,55-timerNameLength,timerNameLength,12/),(/2,2/)))
     ELSE
        CALL openXMLElementForm('compositeTimer',(/'name ','value'/),attributes,&
-                                        reshape((/5+20-3*level,55-timerNameLength,timerNameLength,12/),(/2,2/)))
+            RESHAPE((/5+20-3*level,55-timerNameLength,timerNameLength,12/),(/2,2/)))
        DO n = 1, timer%n_subtimers
           CALL privWriteTimesXML(timer%subtimer(n)%p,level+1)
        END DO
@@ -394,13 +401,13 @@
     LOGICAL                :: l_out
     TYPE(t_timer), POINTER :: timer, parenttimer
 #ifdef CPP_MPI
-         include "mpif.h"
+    INCLUDE "mpif.h"
     INTEGER::err,isize
 
     CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,err)
 #endif
     IF (irank.NE.0) RETURN
-         IF (.NOT.associated(globaltimer)) RETURN !write nothing if no timing recorded
+    IF (.NOT.ASSOCIATED(globaltimer)) RETURN !write nothing if no timing recorded
 
     timer => globaltimer
     DO WHILE (TRIM(ADJUSTL(timer%name)).NE.'Iteration')
@@ -437,23 +444,23 @@
     REAL,INTENT(IN)    :: time,ttime
     CHARACTER*(90)     :: timestring
     INTEGER,INTENT(IN) ::level
-!     .. Local Scalars ..
+    !     .. Local Scalars ..
     REAL :: rest,seconds
     INTEGER :: ihours,iminutes
     CHARACTER(LEN=90)::formatstring
     rest = time
 
-      ihours = int(rest/3600.0)
-      rest = rest - real(ihours)*3600
+    ihours = INT(rest/3600.0)
+    rest = rest - REAL(ihours)*3600
 
-      iminutes = int(rest/60.0)
-      seconds = rest - real(iminutes)*60
+    iminutes = INT(rest/60.0)
+    seconds = rest - REAL(iminutes)*60
     IF (ttime<0) THEN
        formatstring="(f9.2,'sec = ',i3,'h ',i2,'min ',i2,'sec')"
-        WRITE (timestring,FMT = formatstring) time,ihours,iminutes,int(seconds)
+       WRITE (timestring,FMT = formatstring) time,ihours,iminutes,INT(seconds)
     ELSE
        WRITE(formatstring,"(a,i0,a)") "(f9.2,'sec= ',i3,'h ',i2,'min ',i2,'sec ->',",(2*level-1),"x,f5.1,'%')"
-        WRITE (timestring,FMT = formatstring) time,ihours,iminutes,int(seconds),time/ttime*100.0
+       WRITE (timestring,FMT = formatstring) time,ihours,iminutes,INT(seconds),time/ttime*100.0
     ENDIF
 
   END FUNCTION timestring
@@ -462,7 +469,7 @@
   !<-- F: cputime()
   !Private function to return the cpu_time in sec
   FUNCTION cputime()
-!$    use omp_lib
+    !$    use omp_lib
 #ifdef __INTEL_COMPILER
     USE ifport
 #endif
@@ -472,7 +479,7 @@
 #endif
     REAL::cputime
 
-!TRY TO USE mpi OR openmp wall-clock functions
+    !TRY TO USE mpi OR openmp wall-clock functions
 #ifdef CPP_MPI
     cputime=MPI_WTIME()
 #elif __INTEL_COMPILER
@@ -481,7 +488,7 @@
     cputime = omp_get_wtime ( )
 #else
     !use f95 intrinsic function
-      CALL cpu_time(cputime)
+    CALL CPU_TIME(cputime)
 #endif
   END FUNCTION cputime
   !>
@@ -489,9 +496,9 @@
     CHARACTER(LEN=4),INTENT(IN):: PE
     IF (lastline>0) THEN
        WRITE(0,*) PE,"Last kown location:"
-          WRITE(0,*) PE,"File:",trim(lastfile),":",lastline
+       WRITE(0,*) PE,"File:",TRIM(lastfile),":",lastline
        WRITE(0,*) PE,"*****************************************"
     ENDIF
   END SUBROUTINE juDFT_time_lastlocation
-      END MODULE m_juDFT_time
+END MODULE m_juDFT_time