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ELPA

Created Tuesday 23 August 2016

http://setosa.io/ev/eigenvectors-and-eigenvalues/

Webpage

Compilation

Precompiled binaries and library in Theta can be found here:
/home/avazquez/public/ELPA-AVX-MIC-AVX512-cray2

Theta KNL/Cray computer

This is a copy of a make.sys to compile with Intel compilers using Cray wrappers and cray-libsci library with Scalapack/lapack/blas functions.

# Please set the variables below according to your system!
# ========================================================
# Choose ELPA2 kernels.
# Possible choices for ARCHITECTURE include:
# Generic, Simple, SSE, AVX, BlueGeneQ.
# See ./src/elpa2_kernels/README_elpa2_kernels.
ARCHITECTURE = AVX
# For AVX, uncomment and set the following variables.
BLOCK_REAL = 2
BLOCK_COMPLEX = 1
# ========================================================
# Switch on/off OpenMP.
# Set OPENMP to yes/no.

OPENMP = yes

# ========================================================
# Set compilers and flags.
# Only Fortran compiler and flags are necessary,
# unless using AVX kernels and/or OpenMP.

PRE      =AVX-MIC-AVX512-cray2
MPIFC    = ftn
FFLAGS_E  = -O3 -fpe0 -fpp -g -fopenmp -qopt-report=5 -xMIC-AVX512  -check bounds -check uninit -check pointers -traceback -lstdc++
MPICC    = cc
CFLAGS_E  =  -O3 -g -fopenmp -qopt-report=5 -xMIC-AVX512 -traceback
MPICXX   = CC
CXXFLAGS_E = -O3 -g -fopenmp -xMIC-AVX512 -traceback
# Set XLF to yes if using IBM XF compilers.
XLF = no
# ========================================================
# Location of BLAS/LAPACK/BLACS/ScaLAPACK.
#BLAS      =
#LAPACK    =
#BLACS     = 
#SCALAPACK = 
# ========================================================
# Archive tools.
ARCH = ar
ARCHFLAGS = cr
RANLIB = ranlib

Run

This is an example of how to run test_real2 in 8 nodes 64 processors per node and 1 openmp thread.

#!/bin/bash -x
#COBALT -t 30
#COBALT -n 8
#COBALT -q cache-quad
#COBALT -A HybridPV_tesp
bin=/home/avazquez/public/ELPA-AVX-MIC-AVX512-cray2/bin/test_real2
proc=64
thr=1
size=8
export  OMP_NUM_THREADS=$thr
na=$((size*1024))
ntot=$(($COBALT_PARTSIZE*$proc))
aprun  -n $ntot -N $proc -cc depth -d $thr    $bin $na $na 16 >& test_rank-$ntot-$proc-omp-$thr-$na-16-out-$COBALT_JOBID

Notes

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