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qe [2020/03/06 22:23] root |
qe [2020/03/06 23:05] root |
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===qe/ | ===qe/ | ||
- | With version 6.5 from github: | + | With version 6.5 from github,building on trestles to use the oldest environment for xHOST: |
+ | < | ||
module load intel/ | module load intel/ | ||
+ | $ ./ | ||
+ | MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc | ||
+ | SCALAPACK_LIBS=" | ||
+ | LAPACK_LIBS=" | ||
+ | BLAS_LIBS=" | ||
+ | FFT_LIBS=" | ||
+ | FCFLAGS=" | ||
+ | CCFLAGS=" | ||
+ | -D__INTEL -D__GNUC__ -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK" | ||
+ | --with-hdf5=/ | ||
+ | --with-scalapack=intel --enable-openmp --enable-parallel \ | ||
+ | --prefix=/ | ||
+ | make pw | ||
+ | make all | ||
+ | </ | ||
+ | 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 16 / | ||
+ | OMP_NUM_THREADS=1 mpirun -np 16 / | ||
+ | OMP_NUM_THREADS=2 mpirun -np 8 / | ||
+ | </ | ||
+ | with results | ||
+ | <csv> | ||
+ | Run,System, OMP, MPI, npools, walltime | ||
+ | 1,trestles, 1, 32, 1, 867 | ||
+ | 2,trestles, 1, 32, 2, 837 | ||
+ | 3,razor, 1, 16, 1, 690 | ||
+ | 4,razor, 1, 16, 2, did not run | ||
+ | 5,razor, 2, 8, 1, 1073 | ||
+ | 6,razor qe 6.1, | ||
+ | </ | ||
+ | |||