[QE-users] R: QE compilation for Mac with Intel processor

[Pietro Davide Delugas]

It looks like a problem with the initialization of the MPI library.

Try to compile a toy program with mpif90 and see if it runs with 2 or more ranks.

Pietro

________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Kliavinek, Sergei <skliavin at caltech.edu>
Inviato: mercoledì 13 settembre 2023 19:17
A: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Oggetto: [QE-users] QE compilation for Mac with Intel processor

Dear QE developers,

I compile QE inside Docker, which I run on several computers, including a Mac with an Intel processor. I manage to configure and compile pw.x, however, I get the following on running it:

forrtl: severe (168): Program Exception - illegal instruction
Image              PC                Routine            Line        Source
libc.so.6          00007F8B5581A520  Unknown               Unknown  Unknown
libmpi.so.12.0.0   00007F8B565EE77F  MPL_wtime_init        Unknown  Unknown
libmpi.so.12.0.0   00007F8B565DDDFA  MPL_dbg_pre_init      Unknown  Unknown
libmpi.so.12.0.0   00007F8B55EA1315  Unknown               Unknown  Unknown
libmpi.so.12.0.0   00007F8B55EA0D1B  MPI_Init              Unknown  Unknown
libmpifort.so.12.  00007F8B574EC85B  PMPI_INIT             Unknown  Unknown
pw.x               0000000000AAD538  Unknown               Unknown  Unknown
pw.x               0000000000AACFF6  Unknown               Unknown  Unknown
pw.x               0000000000407AB5  Unknown               Unknown  Unknown
pw.x               0000000000407A5D  Unknown               Unknown  Unknown
libc.so.6          00007F8B55801D90  Unknown               Unknown  Unknown
libc.so.6          00007F8B55801E40  __libc_start_main     Unknown  Unknown
pw.x               0000000000407975  Unknown               Unknown  Unknown

Here is the configuration command I am using:

./configure CFLAGS=-O3 FFLAGS=-O3 F90=ifort MPIF90=mpiifort --with-hdf5="/opt/hdf5"
I've also tried to add arguments  -host=mac686, ARCH="mac686", and this command:
./configure CFLAGS=-O3 FFLAGS=-O3

But also obtained the same result.

However, If directly disable parallelizaton:

./configure CFLAGS=-O3 FFLAGS=-O3 --disable-parallel

Everything works fine.
What could be the problem?

P.S. I use intel toolkit as a base image:
FROM intel/oneapi-hpckit:2023.0.0-devel-ubuntu22.04

Best,
Sergei
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