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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
