Screening part of a GW calculation: optdriver 3
11 atom Zr2Y2O7/C1 crystalline structure [nband=2000, nelect=88, empty(active)=1956; 36 q-points]
Abinit version: 9.5.4
Fortran90 (and some C) parallelized with MPI with -O2 -xCORE-AVX512 -mtune=skylake Intel 2017.4 compilers and MPI libraries, with MKL BLAS/LAPACK & DFTI-FFT, NetCDF/HDF5
MareNostrum 4 on the highmem compute node (7928 MB per core) which has 2 sockets Intel Xeon Platinum 8160 CPU with 24 cores each @2.10GHz for a total of 48 cores per node. L1d 32K; L1i cache 32K; L2 cache 1024K; L3 cache 33792K. 100 Gbit/s Intel Omni-Path HFI Silicon 100 Series PCI-E adapter.
Ground-state calculation - self-consistent DFT with different diagonalization algorithms.
512 atoms of Ti with PAW pseudopotential [nband=4096]
Abinit version: 7.10
We used the Intel MKL library for BLAS and LAPACK dense linear algebra, and the ELPA library for the dense eigenproblem in the Rayleigh–Ritz step (in our tests, we found it was about twice as fast as ScaLAPACK).
Curie supercomputer with 16-core Intel Nehalem-EX X7560 @ 2.26 GHz processors per node.