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Fix handling of OpenMP. #77

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merged 3 commits into from
Jun 25, 2022
Merged

Fix handling of OpenMP. #77

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fc2c852
Fix handling of OpenMP.
susilehtola Jun 25, 2022
cc58cbf
Switch to target-based compiler options
godotalgorithm Jun 25, 2022
1610c3d
Adjust case on CMake variable for OMP status
godotalgorithm Jun 25, 2022
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5 changes: 4 additions & 1 deletion CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -166,7 +166,10 @@ endif()
# Use OpenMP API in MOPAC for "THREADS" keyword
option(THREADS_KEYWORD "Enable THREADS keyword using OpenMP API" ON)
if(THREADS_KEYWORD)
add_definitions(-DOMP_ENABLED)
find_package(OpenMP)
if(OpenMP_FOUND)
target_compile_options(mopac-core PUBLIC ${OpenMP_Fortran_FLAGS})
endif()
endif()

# Additional link line
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2 changes: 1 addition & 1 deletion src/input/wrtkey.F90
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Expand Up @@ -1871,7 +1871,7 @@ subroutine wrtwor (allkey)
i = Index (keywrd, " THREADS")
i = nint(reada(keywrd, i))
i = max(i,1)
#ifdef OMP_ENABLED
#ifdef _OPENMP
if (i == 1) then
write (iw,'(" * THREADS=1 - MULTI-THREADING NOT USED")')
else if (i < 10) then
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4 changes: 2 additions & 2 deletions src/run_mopac.F90
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Expand Up @@ -67,7 +67,7 @@ subroutine run_mopac
logical :: exists, opend, sparkles_available, l_OLDDEN
double precision, external :: C_triple_bond_C, reada, seconds
character :: nokey(20)*10
#ifdef OMP_ENABLED
#ifdef _OPENMP
integer :: num_threads, default_num_threads
integer, external :: omp_get_max_threads
#endif
Expand Down Expand Up @@ -246,7 +246,7 @@ subroutine run_mopac
if (moperr .and. numcal == 1 .and. index(keywrd_txt," GEO_DAT") == 0) goto 100
if (moperr) goto 101
! Adjust maximum number of threads using the OpenMP API
#ifdef OMP_ENABLED
#ifdef _OPENMP
if (numcal == 1) default_num_threads = omp_get_max_threads()
i = index(keywrd, " THREADS")
if (i > 0) then
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