[QE-users] MPI in qe-6.5

[Ian Shuttleworth]

Dear all

I encounter MPI communication errors when running 6.5 compiled
both with gcc-4.8.5 and openMPI 1.10.7, and also - on another HPC -
compiled with gcc 6.4.0 and open  OpenMPI 2.1.2.


The code starts correctly with statements:

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote
     Parallel version (MPI), running on    16 processors



The execution stops with the statement:

     Starting wfcs are  192 randomized atomic wfcs




and the following error messages then appear:

[node44:20988] *** An error occurred in MPI_Comm_free
[node44:20988] *** reported by process [140653000785921,140724603453442]
[node44:20988] *** on communicator MPI_COMM_WORLD
[node44:20988] *** MPI_ERR_COMM: invalid communicator
[node44:20988] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
will now abort,
[node44:20988] ***    and potentially your MPI job)



Compiling 6.4.1 using exactly the same gcc/openmpi's doesn't produce the
same problem, and the execution in fact completes without error. So my
question is: what differences are there in the MPI between 6.5 and 6.4.1,
and are there any 'tweaks' that could be applied to the compile script to
remove the problems I'm seeing with 6.5?

With thanks

Ian Shuttleworth
(Nottingham Trent University)
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