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 <[email protected]> on behalf of Ian Shuttleworth <[email protected]> Reply-To: Quantum ESPRESSO users Forum <[email protected]> Date: Friday, December 20, 2019 at 10:59 AM To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]<mailto:[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<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) _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805065437&sdata=1RmTscxQZflZOy0rA2mt1B%2FuDIIYt79fUX0ZN5AnOxs%3D&reserved=0>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://gcc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805065437&sdata=Byr38ph91oRMhfIUZkMGB0vosBDrKuqtZb%2Fc5CN%2F%2FXY%3D&reserved=0> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805075434&sdata=%2BhVcfRsTvDVMzSRQwthUjUk7bTu1UGhA3WmxnnSJ%2Bh4%3D&reserved=0>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://gcc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805075434&sdata=L5bIozKD3Aqs8Z1Y%2B7y2hBlZxLBMDIqCxANwcJZaONI%3D&reserved=0>
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