[QE-users] MPI in qe-6.5

[Pietro Delugas]

Dear Ian

I just compiled pw with gcc-4.8.5 and openmpi 1.10.7 and the test-suite 
tests are passing, so either it is a problem in someway related to your 
input, to some issue related to the way you compiled the program or to 
some feature of you system other than the compiler and the mpi library.

kind regards - Pietro

Could you send you input

On 20/12/19 16:23, Ian Shuttleworth wrote:
> 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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