You can also download a virtual machine ready to run, with QE
pre-compiled: https://www.materialscloud.org/work/quantum-mobile
nicola
On 13/02/2019 17:16, Will DeBenedetti wrote:
HI David,
Have you attempted to compile with MPICH or OpenMPI? If so, can you
provide the output files after running an example calculation?
Thanks,
On Feb 13, 2019, at 5:11 PM, DAVID BARCENE <[email protected]
<mailto:[email protected]>> wrote:
Hello, I'm new to quantum espresso and I'm having some issues while
running the examples. I installed QE in my laptop (Lenovo Thinkpad
E480, i7-8550U running Fedora 29) using intel mpi to take advantage of
the quad core cpu. I have compiled QE using the intel fortran compiler
and intel C compiler including the MKL provided by the Intel Paralell
Studio XE 2019 update 1 cluster edition. No warnings or errors were
shown during the compilation but when I run the example
~/qe-6.3/PW/examples/example01 it just aborts. A forum suggested to
set FI_LOG_LEVEL= debug to collect logs and this is the output I get:
********************************************************************************************************************************************
[dbarcene@NGC2501 example01]$ ./run_example
/home/dbarcene/qe-6.3/PW/examples/example01 : starting
This example shows how to use pw.x to calculate the total energy and
the band structure of four simple systems: Si, Al, Cu, Ni.
executables directory: /home/dbarcene/qe-6.3/bin
pseudo directory: /home/dbarcene/qe-6.3/pseudo
temporary directory: /home/dbarcene/qe-6.3/tempdir
checking that needed directories and files exist... done
running pw.x as: mpirun -np 4 /home/dbarcene/qe-6.3/bin/pw.x -nk 1
-nd 1 -nb 1 -nt 1
running the scf calculation for Si...Abort(1094543) on node 1 (rank 1
in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
MPIR_Init_thread(639)......:
MPID_Init(860).............:
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed
(ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
Abort(1094543) on node 2 (rank 2 in comm 0): Fatal error in PMPI_Init:
Other MPI error, error stack:
MPIR_Init_thread(639)......:
MPID_Init(860).............:
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed
(ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
Abort(1094543) on node 3 (rank 3 in comm 0): Fatal error in PMPI_Init:
Other MPI error, error stack:
MPIR_Init_thread(639)......:
MPID_Init(860).............:
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed
(ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
Abort(1094543) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init:
Other MPI error, error stack:
MPIR_Init_thread(639)......:
MPID_Init(860).............:
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed
(ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
[cli_1]: readline failed
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line
Source
pw.x 0000000001A5EAC4 Unknown Unknown
Unknown
libpthread-2.28.s 00007FE6FEB3B030 Unknown Unknown
Unknown
pw.x 00000000011BF2F0 Unknown Unknown
Unknown
pw.x 0000000000CBA309 Unknown Unknown
Unknown
pw.x 0000000000CB9D37 Unknown Unknown
Unknown
pw.x 0000000000407286 Unknown Unknown
Unknown
pw.x 0000000000407222 Unknown Unknown
Unknown
libc-2.28.so 00007FE6FADC0413 __libc_start_main Unknown
Unknown
pw.x 000000000040712E Unknown Unknown
Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line
Source
pw.x 0000000001A5EAC4 Unknown Unknown
Unknown
libpthread-2.28.s 00007F05A7AEF030 Unknown Unknown
Unknown
libpthread-2.28.s 00007F05A7AEDDC0 __read Unknown
Unknown
libmpi.so.12.0.0 00007F05A65D399F Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F05A65D2D32 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F05A4C158D0 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F05A4CC6613 MPIR_Err_return_c Unknown
Unknown
libmpi.so.12.0.0 00007F05A58AA299 MPI_Init Unknown
Unknown
libmpifort.so.12. 00007F05A40114EB MPI_INIT Unknown
Unknown
pw.x 0000000000CBA2F8 Unknown Unknown
Unknown
pw.x 0000000000CB9D37 Unknown Unknown
Unknown
pw.x 0000000000407286 Unknown Unknown
Unknown
pw.x 0000000000407222 Unknown Unknown
Unknown
libc-2.28.so 00007F05A3D74413 __libc_start_main Unknown
Unknown
pw.x 000000000040712E Unknown Unknown
Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line
Source
pw.x 0000000001A5EAC4 Unknown Unknown
Unknown
libpthread-2.28.s 00007F73A282A030 Unknown Unknown
Unknown
libpthread-2.28.s 00007F73A2828DC0 __read Unknown
Unknown
libmpi.so.12.0.0 00007F73A130E99F Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F73A130DD32 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F739F9508D0 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F739FA01613 MPIR_Err_return_c Unknown
Unknown
libmpi.so.12.0.0 00007F73A05E5299 MPI_Init Unknown
Unknown
libmpifort.so.12. 00007F739ED4C4EB MPI_INIT Unknown
Unknown
pw.x 0000000000CBA2F8 Unknown Unknown
Unknown
pw.x 0000000000CB9D37 Unknown Unknown
Unknown
pw.x 0000000000407286 Unknown Unknown
Unknown
pw.x 0000000000407222 Unknown Unknown
Unknown
libc-2.28.so 00007F739EAAF413 __libc_start_main Unknown
Unknown
pw.x 000000000040712E Unknown Unknown
Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line
Source
pw.x 0000000001A5EAC4 Unknown Unknown
Unknown
libpthread-2.28.s 00007F114000F030 Unknown Unknown
Unknown
libpthread-2.28.s 00007F114000DDC0 __read Unknown
Unknown
libmpi.so.12.0.0 00007F113EAF399F Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F113EAF2D32 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F113D1358D0 Unknown Unknown
Unknown
libmpi.so.12.0.0 00007F113D1E6613 MPIR_Err_return_c Unknown
Unknown
libmpi.so.12.0.0 00007F113DDCA299 MPI_Init Unknown
Unknown
libmpifort.so.12. 00007F113C5314EB MPI_INIT Unknown
Unknown
pw.x 0000000000CBA2F8 Unknown Unknown
Unknown
pw.x 0000000000CB9D37 Unknown Unknown
Unknown
pw.x 0000000000407286 Unknown Unknown
Unknown
pw.x 0000000000407222 Unknown Unknown
Unknown
libc-2.28.so 00007F113C294413 __libc_start_main Unknown
Unknown
pw.x 000000000040712E Unknown Unknown
Unknown
Error condition encountered during test: exit status = 179
Aborting
***************************************************************************************************************************************
Thanks in advance for any help you may provide.
All the best
David Barcene
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William DeBenedetti
Cornell University
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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