Commit 280e33f1 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix for last commit, reniced output to STDOUT

parent 65fa9db2
...@@ -164,7 +164,7 @@ ...@@ -164,7 +164,7 @@
ENDDO ENDDO
CALL ylmnorm_init(atoms%lmaxd) CALL ylmnorm_init(atoms%lmaxd)
! IF (mod(lmaxd,2).NE.0) lmaxd = lmaxd + 1 ! IF (mod(lmaxd,2).NE.0) lmaxd = lmaxd + 1
IF (2*DIMENSION%neigd.LT.MAX(5,input%zelec)) THEN IF (2*DIMENSION%neigd.LT.MAX(5.0,input%zelec)) THEN
WRITE(6,*) dimension%neigd,' states estimated in dimen7 ...' WRITE(6,*) dimension%neigd,' states estimated in dimen7 ...'
DIMENSION%neigd = MAX(5,NINT(0.75*input%zelec)) DIMENSION%neigd = MAX(5,NINT(0.75*input%zelec))
WRITE(6,*) 'changed dimension%neigd to ',dimension%neigd WRITE(6,*) 'changed dimension%neigd to ',dimension%neigd
......
...@@ -61,7 +61,7 @@ CONTAINS ...@@ -61,7 +61,7 @@ CONTAINS
ALLOCATE (gsk3(stars%ng3),INDEX(stars%ng3),index3(stars%ng3),kv3rev(stars%ng3,3)) ALLOCATE (gsk3(stars%ng3),INDEX(stars%ng3),index3(stars%ng3),kv3rev(stars%ng3,3))
! !
WRITE (*,*) ' stars are always ordered ' !WRITE (*,*) ' stars are always ordered '
l_xcExtended = xcpot%igrd.NE.0 l_xcExtended = xcpot%igrd.NE.0
!---> read in information if exists !---> read in information if exists
......
...@@ -272,6 +272,7 @@ MODULE m_fleur ...@@ -272,6 +272,7 @@ MODULE m_fleur
CALL resetIterationDependentTimers() CALL resetIterationDependentTimers()
CALL timestart("Iteration") CALL timestart("Iteration")
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
WRITE(*,"(a,i3)",advance="no") "Iteration:",it
!-t3e !-t3e
WRITE (6,FMT=8100) it WRITE (6,FMT=8100) it
WRITE (16,FMT=8100) it WRITE (16,FMT=8100) it
...@@ -432,7 +433,7 @@ MODULE m_fleur ...@@ -432,7 +433,7 @@ MODULE m_fleur
IF (.NOT.obsolete%pot8) THEN IF (.NOT.obsolete%pot8) THEN
CALL timestart("generation of potential") CALL timestart("generation of potential")
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") " * Potential generation "
CALL vgen(reap,input,xcpot,dimension,& CALL vgen(reap,input,xcpot,dimension,&
atoms,sphhar,stars,vacuum,& atoms,sphhar,stars,vacuum,&
sym,obsolete,cell,& sym,obsolete,cell,&
...@@ -508,6 +509,7 @@ MODULE m_fleur ...@@ -508,6 +509,7 @@ MODULE m_fleur
CALL timestart("generation of hamiltonian and diagonalization (total)") CALL timestart("generation of hamiltonian and diagonalization (total)")
! WRITE(6,fmt='(A)') 'Starting 1st variation ...' ! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
CALL timestart("eigen") CALL timestart("eigen")
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Eigenvalue problem "
CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,& CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
sym,kpts,dimension,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,& sym,kpts,dimension,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
it,eig_id, results) it,eig_id, results)
...@@ -570,6 +572,7 @@ MODULE m_fleur ...@@ -570,6 +572,7 @@ MODULE m_fleur
END IF END IF
! WRITE(6,fmt='(A)') 'Starting 2nd variation ...' ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* SOC "
CALL eigenso(eig_id,mpi,dimension,stars,vacuum,atoms,sphhar,& CALL eigenso(eig_id,mpi,dimension,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco,input,kpts, oneD) obsolete,sym,cell,noco,input,kpts, oneD)
...@@ -603,6 +606,7 @@ MODULE m_fleur ...@@ -603,6 +606,7 @@ MODULE m_fleur
! !
! ----> fermi level and occupancies ! ----> fermi level and occupancies
! !
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Fermi-energy "
IF (input%eigvar(3).AND.(.NOT.(noco%l_soc.AND.noco%l_ss))) THEN IF (input%eigvar(3).AND.(.NOT.(noco%l_soc.AND.noco%l_ss))) THEN
IF (jij%l_J) THEN IF (jij%l_J) THEN
...@@ -742,7 +746,7 @@ MODULE m_fleur ...@@ -742,7 +746,7 @@ MODULE m_fleur
!-Wannier !-Wannier
CALL timestart("generation of new charge density (total)") CALL timestart("generation of new charge density (total)")
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* New Charge "
CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,& CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
dimension,kpts,atoms,sphhar,stars,sym,obsolete,& dimension,kpts,atoms,sphhar,stars,sym,obsolete,&
enpara,cell,noco,jij,results,oneD) enpara,cell,noco,jij,results,oneD)
...@@ -847,13 +851,17 @@ MODULE m_fleur ...@@ -847,13 +851,17 @@ MODULE m_fleur
! ----> mix input and output densities ! ----> mix input and output densities
! !
CALL timestart("mixing") CALL timestart("mixing")
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Mixing distance: "
CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,results) CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,results)
CALL timestop("mixing") CALL timestop("mixing")
WRITE (6,FMT=8130) it WRITE (6,FMT=8130) it
WRITE (16,FMT=8130) it WRITE (16,FMT=8130) it
IF (mpi%irank==0) THEN
WRITE(*,"(f11.7)",advance='no') results%last_distance
WRITE(*,*)
ENDIF
8130 FORMAT (/,5x,'******* it=',i3,' is completed********',/,/) 8130 FORMAT (/,5x,'******* it=',i3,' is completed********',/,/)
WRITE(*,*) "Iteration:", it, " Distance:", results%last_distance
CALL timestop("Iteration") CALL timestop("Iteration")
!+t3e !+t3e
END IF ! mpi%irank.EQ.0 END IF ! mpi%irank.EQ.0
......
...@@ -21,6 +21,7 @@ CONTAINS ...@@ -21,6 +21,7 @@ CONTAINS
!$ omp=omp_get_max_threads() !$ omp=omp_get_max_threads()
if (mpi%irank==0) THEN if (mpi%irank==0) THEN
!print INFO on parallelization !print INFO on parallelization
WRITE(*,*) "--------------------------------------------------------"
#ifdef CPP_MPI #ifdef CPP_MPI
write(*,*) "Number of MPI-tasks: ",mpi%isize write(*,*) "Number of MPI-tasks: ",mpi%isize
!$ write(*,*) "Number of OMP-threads:",omp !$ write(*,*) "Number of OMP-threads:",omp
...@@ -53,6 +54,7 @@ CONTAINS ...@@ -53,6 +54,7 @@ CONTAINS
!generate the MPI communicators !generate the MPI communicators
CALL priv_create_comm(nkpt,mpi) CALL priv_create_comm(nkpt,mpi)
if (mpi%irank==0) WRITE(*,*) "--------------------------------------------------------"
END SUBROUTINE setupMPI END SUBROUTINE setupMPI
......
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