Running Quantum Espresso with Intel MPI

Running Quantum Espresso with Intel MPI

Dear experts

I'm having some issues while running the Quantum Espresso 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 Parallel 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. I was able to find some topics in this forum with similar issues but with no concrete solutions, it was suggested to set FI_LOG_LEVEL= debug to collect logs and this is the output I get when I run example01 for Si:

 

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[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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