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Compile with OpenMP #7

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charnley opened this issue Apr 1, 2024 · 1 comment
Closed

Compile with OpenMP #7

charnley opened this issue Apr 1, 2024 · 1 comment
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@charnley
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charnley commented Apr 1, 2024

          To compile with OpenMP I edited several lines in `_compile.py` as follows:
COMPILER_FLAGS = ["-O3", "-fopenmp", "-m64", "-march=native", "-fPIC",
                     "-Wno-maybe-uninitialized", "-Wno-unused-function", "-Wno-cpp"]
extra_flags = ["-lgomp", "-lpthread", "-lm", "-ldl"] + COMPILER_FLAGS

flags = ["-L/usr/lib/", "-lblas", "-llapack"] + extra_flags

After compiling the code I compared its performance on a test problem to performance of the qml fork with the same fascf.f90 file. qmllib never seemed to use more than one core, as supported by the timings:
OMP_NUM_THREADS=1:
qml: 0.7533 mins
qmllib: 0.8178 mins
OMP_NUM_THREADS=20:
qml: 0.1390 mins
qmllib: 0.8145 mins

Originally posted by @kvkarandashev in #6 (comment)

@charnley charnley self-assigned this Apr 1, 2024
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charnley commented Nov 8, 2024

Openmp and numpy2 compilation is fixed now

@charnley charnley closed this as completed Nov 8, 2024
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