I'm trying to reproduce the results reported for the recently reported code benchmarking using MgB2 on OLCF Summit ((https://docs.epw-code.org/doc/Benchmarks.html) in order to optimize my current build of the code. Could you please share some insight into how EPW v6.0alpha was compiled there (e.g., was it compiled with gcc? which libraries/modules?)
So far, I have compiled the code with the following:
Code: Select all
Currently Loaded Modules: 1) gcc/9.1.0 2) spectrum-mpi/10.4.0.3-20210112 3) hdf5/1.10.7 4) netlib-lapack/3.9.1 5) essl/6.3.0 export BLAS_LIBS="-L$OLCF_ESSL_ROOT/lib64 -lessl" export LAPACK_LIBS="-L$OLCF_ESSL_ROOT/lib64 -lessl $OLCF_NETLIB_LAPACK_ROOT/lib64/liblapack.a" export F90=gfortran CC=gcc CXX=g++ ./configure --enable-openmp --with-hdf5=$OLCF_HDF5_ROOT sed -i "/DFLAGS/s/__FFTW/__LINUX_ESSL/" make.inc sed -i "/CFLAGS/s/= /= -c11 /" make.inc make -j32 all
I have also attempted to compile with the NVHPC instead, but the error persists.