15.04.2021, 15:45, "Paolo Giannozzi" <p.gianno...@gmail.com>:
On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <giovanni.cant...@spin.cnr.it> wrote:I’m trying to compile the latest QE version"latest stable" or "latest development"? GPU support is work in progress (or maybe "in regress"): don't count on the stable version to support the latest compiler.I can tell you for sure that with a correct nvidia hpc_sdk 21.3 installation + all needed environment variables defined + all needed configure options (+ MKL libraries: I don't trust too much blas and lapack from the nvidia compiler) the latest development version compiles and works.
blas from nvidia compiler is actually OpenBLAS now, and scalapack is distributed as well. On Power9, for example, there are not much choice - no MKL, of course, ESSL is missing some lapack functions needed for QE, plus FFT from ESSL library (-D__LINUX_ESSL) crashes on several runs, while FFTW works.
Sergey
,--PaoloPaolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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