qe
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| - | 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/ | ||
| + | $ ./ | ||
| + | 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 / | ||
| + | mpirun -np 16 / | ||
| + | </ | ||
| + | with results showing 6.5 much improved over 6.1. | ||
| + | < | ||
| + | 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, | ||
| + | </ | ||
| - | module load intel/ | ||
qe.1583533397.txt.gz · Last modified: 2020/03/06 22:23 by root
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