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qe [2020/03/06 22:34] root |
qe [2020/03/06 23:05] root |
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Line 12: | Line 12: | ||
FFT_LIBS=" | FFT_LIBS=" | ||
FCFLAGS=" | FCFLAGS=" | ||
- | CCFLAGS=" | + | CCFLAGS=" |
+ | -D__INTEL -D__GNUC__ -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK" | ||
--with-hdf5=/ | --with-hdf5=/ | ||
- | --with-scalapack=intel --enable-openmp --enable-parallel --prefix=/ | + | --with-scalapack=intel --enable-openmp --enable-parallel |
+ | --prefix=/ | ||
make pw | make pw | ||
make all | make all | ||
</ | </ | ||
- | Using the AUSURF112 benchmark, running on trestles and razor: | + | Using the AUSURF112 benchmark, running on single nodes of trestles and razor, and last a comparison run with qe 6.1: |
< | < | ||
OMP_NUM_THREADS=1 mpirun -np 32 / | OMP_NUM_THREADS=1 mpirun -np 32 / | ||
OMP_NUM_THREADS=1 mpirun -np 32 / | OMP_NUM_THREADS=1 mpirun -np 32 / | ||
OMP_NUM_THREADS=1 mpirun -np 16 / | OMP_NUM_THREADS=1 mpirun -np 16 / | ||
+ | OMP_NUM_THREADS=1 mpirun -np 16 / | ||
OMP_NUM_THREADS=2 mpirun -np 8 / | OMP_NUM_THREADS=2 mpirun -np 8 / | ||
</ | </ | ||
with results | with results | ||
<csv> | <csv> | ||
- | System, OMP, MPI, npools, walltime | + | Run,System, OMP, MPI, npools, walltime |
- | trestles, 1, 32, 1, xxx | + | 1,trestles, 1, 32, 1, 867 |
- | trestles, 1, 32, 2, xxx | + | 2,trestles, 1, 32, 2, 837 |
- | reazor, 1, 16, 1, xxx | + | 3,razor, 1, 16, 1, 690 |
- | razor, 1, 16, 2, did not run | + | 4,razor, 1, 16, 2, did not run |
- | razor, 2, 8, 1, xx | + | 5,razor, 2, 8, 1, 1073 |
- | </csv? | + | 6,razor qe 6.1, |
+ | </csv> | ||