[QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

[Husak Michal]

Hi


Thank you for your advice.

I do not thing my environment is wrong - I was able to compile similar code (CASTEP) with same environment ....

in both MPI, and OpenMP version and it is 100% functional with all test passed ...


I am able to build serial and OpenMP version of QE and they pass my tests, only OpenMPI version

fails ...

The OpenMPI fails when built from 2 totally different environments in identical way  = sound like no issue in my environment.


It look like current Qunatum-Espresso testsuite can not be launched,

it generate following error:

USER at USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite
$ make run-tests
Download of O.pz-rrkjus.UPF FAILED, do it manually -- Testing aborted!
make: *** [Makefile:35: pseudo] Error 255


Sound like the server with pseudopotential is down (I am fully connected - no block).


Any more advice is strongly appreciated ...


Michal Husak



________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Husak Michal <Michal.Husak at vscht.cz>
Sent: Thursday, February 3, 2022 10:26 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

Hi

I am trying to find why the MPI build (gfortan + OpenMP) does not work for QE 6.6-7.0
The code stops in the routine
good_fft_order (in fft_support.f90)
on following statement
 IF (np <= 0 .OR. np > nr) & ....

This is called from
realspace_grid_init (in fft_types.f90) ...

Following command generate nonsense input generating code stop (np=2,nr=1)
 dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1)

I am not an Fortran expert not familiar with the QE architecture so tracing this issue more deeply is
behind my knowledge ....

Any advice I can try ?
Run some test, debug mode ?

Michal Husak
UCT Prague ...








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