I've attached "test.in" 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 <[email protected]> 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";, > 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) > > > _______________________________________________ > 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 > > _______________________________________________ > 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
test.in
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