This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
quantum_espresso [2020/11/20 22:25] root |
quantum_espresso [2022/07/01 20:57] (current) root |
||
---|---|---|---|
Line 1: | Line 1: | ||
===== Quantum Espresso ===== | ===== Quantum Espresso ===== | ||
- | Version 5.1 | ||
- | ** Compilation ** | ||
- | With Intel compiler and either OpenMPI or MVAPICH2: | + | Versions 6.8/7.1 |
- | < | + | |
- | OpenMPI: | + | |
- | DFLAGS | + | |
- | IFLAGS | + | |
- | MPIF90 | + | |
- | CFLAGS | + | |
- | F90FLAGS | + | |
- | FFLAGS | + | |
- | FFLAGS_NOOPT | + | |
- | FFLAGS_NOMAIN | + | |
- | LD = mpif90 | + | |
- | LDFLAGS | + | |
- | SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 | + | |
- | FFT_LIBS | + | |
- | MVAPICH2: same except | + | ** Compilation ** |
- | SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 | + | With Intel compiler, Intel MPI, and MKL |
- | trestles: same except | ||
- | no -axavx (though an " | ||
- | </ | ||
- | |||
- | ** Benchmarks ** | ||
- | |||
- | We run AUSURF112 from [[http:// | ||
- | '' | ||
- | but it does so fairly repeatably so may be timed. | ||
< | < | ||
- | OpenMPI: | + | # |
- | module load intel/14.0.3 mkl/14.0.3 openmpi/1.8.8 | + | # |
- | mpirun | + | COMPUTER=bulldozer |
- | /share/apps/espresso/espresso-5.1-intel-openmpi/bin/pw.x -npools 1 < | + | OPT=" |
- | MVAPICH2: | + | VERSION=7.1 |
- | module load intel/14.0.3 mkl/14.0.3 mvapich2/2.1 | + | HDF5=1.12.0 |
- | mpirun | + | module purge |
- | / | + | module load intel/19.0.5 mkl/20.0.4 impi/17.0.4 |
+ | OMP="--enable-openmp" | ||
+ | make clean | ||
+ | ./install/configure MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc \ | ||
+ | SCALAPACK_LIBS=" | ||
+ | LAPACK_LIBS=" | ||
+ | BLAS_LIBS=" | ||
+ | FFT_LIBS=" | ||
+ | FFLAGS=" | ||
+ | CFLAGS=" | ||
+ | --with-hdf5=/ | ||
+ | $OMP --prefix=/ | ||
+ | make depends | ||
+ | make all | ||
+ | make install | ||
</ | </ | ||
- | The tables shows Lockwood' | ||
- | <csv> | ||
- | Walltime, | ||
- | Lockwood Gordon E5-2670, | ||
- | Lockwood Trestles AMD6136, | ||
- | Our E5-2650V2, | ||
- | Our E5-2670, | ||
- | Our Trestles AMD6136, | ||
- | Our Trestles AMD6136, | ||
- | </ | ||
- | (1) Fails with error [[http:// | ||
- | |||
- | ** Notes ** | ||
- | |||
- | Each run fails with error messages (depending on MPI type) and RC 1 after terminating normally according to the log. This appears harmless: | ||
+ | Runtime: | ||
< | < | ||
- | This run was terminated on: 13: 2:44 11Nov2015 | + | module load intel/18.0.2 impi/17.0.4 mkl/20.0.4 {qe/ |
- | =------------------------------------------------------------------------------= | + | trestles:module load intel/ |
- | JOB DONE. | + | |
- | =------------------------------------------------------------------------------= | + | |
- | ------------------------------------------------------- | + | |
- | Primary job terminated normally, but 1 process returned | + | |
- | a non-zero exit code.. Per user-direction, | + | |
- | ------------------------------------------------------- | + | |
- | ------------------------------------------------------------ | + | |
- | A process | + | |
- | to another process: | + | |
- | etc. | + | |
</ | </ | ||
- | ** Continuing Work ** | + | The performance |
- | + | ||
- | ELPA in newer versions of Espresso | + | |
- | + | ||
- | OpenMPI threading. | + | |
- | + | ||
- | MKL threading. | + | |
- | + | ||
- | FFTW fft vs. Intel fft on AMD. | + | |
- | + | ||
- | === 2020 Update q-e 6.6=== | + | |
- | On Trestles with Intel tools. | + | |
+ | The AUSURF112 benchmark is used for comparison with "-nk 2" and both CPUs on one node | ||
< | < | ||
- | module load intel/18.0.2 mkl/19.0.5 impi/17.0.4 | + | System |
- | MKL_NUM_THREADS=# | + | Pinnacle II-AMD7543 |
+ | Pinnacle II-AMD7543 | ||
+ | Pinnacle I-Intel6130 7.1 32 | ||
+ | Pinnacle I-Intel6130 7.1 16 | ||
+ | Trestles-AMD6136 | ||
+ | Trestles-AMD6136 | ||
</ | </ | ||
- | |||
- | q-e appears to be a code that does not like mpi threads x OMP threads > physical cores. | ||
- | Performance on two trestles nodes is better than the previous 5.1 benchmarks, but it doesn' | ||
- | |||
- | < | ||
- | cores Node type #mpi # | ||
- | 32 Trestles AMD 32 | ||
- | 32 Trestles AMD 32 | ||
- | 32 Trestles AMD 32 | ||
- | 32 Trestles AMD 16 | ||
- | 32 Trestles AMD 64 | ||
- | 32 Trestles AMD | ||
- | |||
- | </ | ||
- | |||
- | Install script | ||
- | < | ||
- | OMP=" | ||
- | ./ | ||
- | </ | ||
- | |||