[QE-users] MPI in qe-6.5

Vinson, John T. (Fed) john.vinson at nist.gov
Fri Dec 20 17:28:59 CET 2019 

Hi Ian,

Can you include what the FFT and linear algebra flags were set to for your compilation? (e.g., scalapack, blas, etc). Did you set any command line flags like -nd when running?

John

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Ian Shuttleworth <shuttleworth.ian at gmail.com>
Reply-To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Date: Friday, December 20, 2019 at 10:59 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] MPI in qe-6.5

I've attached "test.in<https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftest.in&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805045449&sdata=6MhdnfIg9tQ2YmKTC6bye%2BaAaGnYStkcSCZ3flJgRrc%3D&reserved=0>" the input file - the pseudos just come directly from the QE web-site

With thanks

Ian

On Fri, Dec 20, 2019 at 3:47 PM Pietro Delugas <pdelugas at sissa.it<mailto:pdelugas at sissa.it>> wrote:

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<https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805055443&sdata=0gEwitsOMxujynLItOAJe4Q8n3AUD97ZuXiEzjrMvd0%3D&reserved=0>",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote<https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805055443&sdata=Uxu67hdAKo%2Fh2TGa%2FXA9EWLXx7v0QDFTfV07marSZX8%3D&reserved=0>
     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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