Commit fe9e9e36 authored by Matthias Redies's avatar Matthias Redies

merge & cleanup

parents b42d9ff1 efbb4037
......@@ -13,7 +13,6 @@ build-gfortran-hdf5:
- build
script:
- cd /builds/fleur/fleur; ./configure.sh GITLAB; cd build; make -j 4
allow_failure: true
# only:
# - schedules
# - triggers
......@@ -27,7 +26,6 @@ test-gfortran-hdf5:
- build
script:
- ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";export OMP_NUM_THREADS=4;cd /builds/fleur/fleur/build;ctest
allow_failure: true
artifacts:
when: on_failure
paths:
......@@ -54,10 +52,10 @@ pages:
artifacts:
paths:
- public
# only:
# - schedules
# - triggers
# - web
only:
- schedules
- triggers
- web
doxygen:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
......
......@@ -65,24 +65,26 @@ CONTAINS
logical :: parallel_ok
real :: summe, t_omp, t_seq
integer :: rank, size, ierr
integer :: i, omp_threads
integer :: i, j, omp_threads
integer, parameter :: loop_end = 300000000
summe = 0.0
t_omp=0.0
!$omp parallel reduction(+: t_omp)
t_omp = 0.0
!$omp parallel reduction(+: t_omp)
omp_threads = OMP_GET_NUM_THREADS()
t_omp = OMP_GET_WTIME()
!$omp do reduction(+:summe)
do i = 1, loop_end*omp_threads
summe = summe + 1.0
!$omp do schedule(static) reduction(+:summe)
do i = 1, loop_end
do j = 1, omp_threads
summe = summe + 1.0
enddo
enddo
!$omp end do
t_omp = OMP_GET_WTIME() - t_omp
!$omp end parallel
t_omp = t_omp / omp_threads
summe = summe / omp_threads
t_seq = OMP_GET_WTIME()
......
......@@ -215,7 +215,7 @@ CONTAINS
IF (TRIM(message)=="") STOP ! simple stop if no end message is given
if(present(irank)) then
is_root = irank == 0
is_root = (irank == 0)
else
is_root = .True.
endif
......@@ -241,7 +241,11 @@ CONTAINS
END IF
ENDIF
#endif
STOP 'OK'
if(is_root) then
STOP 'OK'
else
STOP
endif
END SUBROUTINE juDFT_END
!this is a private subroutine that stops the calculations
......
......@@ -43,17 +43,6 @@ CONTAINS
#endif
END SUBROUTINE calc_kinEnergyDen_mt
SUBROUTINE dump_array(array, filename)
implicit none
real, intent(in) :: array(:,:)
character(len=*), intent(in) :: filename
open(69, file=filename)
write (69,'(ES17.10)') array
close(69)
END SUBROUTINE
SUBROUTINE calc_EnergyDen(eig_id, mpi, kpts, noco, input, banddos, cell, atoms, enpara, stars, &
vacuum, DIMENSION, sphhar, sym, vTot, oneD, results, EnergyDen)
......
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