[QE-users] Problems with scf calculation in qe 7.1 and 7.2

[Paolo Giannozzi]

Please have a look in this page: https://gitlab.com/QEF/q-e/-/wikis/home 
at this: "Segfault with gfortran and WSL", 
https://gitlab.com/QEF/q-e/-/wikis/Support/Segfault-with-gfortran-and-WSL

Paolo

On 07/04/2023 19:18, Serhi via users wrote:
> Dear experts,
> 
> 
> I installed qe-7.2 with intel oneapi on ubuntu 22-04 running under wsl. 
> When I run 
> 'delta at LAPTOP-650A6EI8:~/qe-7.2/wannier90-3.1.0/examples/example08$ 
> mpirun -np 2 pw.x <iron.scf > scf.out'       I got the next message:
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> 
> Image              PC                Routine            Line        Source
> 
> _libc.so 
> <http://libc.so/>_.6          00007FC441C12520  Unknown               Unknown  Unknown
> 
> Unknown            00007FFFFBFE27B8  Unknown               Unknown  Unknown
> 
> --------------------------------------------------------------------------
> 
> Primary job  terminated normally, but 1 process returned
> 
> a non-zero exit code. Per user-direction, the job has been aborted.
> 
> --------------------------------------------------------------------------
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> 
> Image              PC                Routine            Line        Source
> 
> _libc.so 
> <http://libc.so/>_.6          00007F0E2AE12520  Unknown               Unknown  Unknown
> 
> Unknown            00007FFFD05B2538  Unknown               Unknown  Unknown
> 
> --------------------------------------------------------------------------
> 
> mpirun detected that one or more processes exited with non-zero status, 
> thus causing
> 
> the job to be terminated. The first process to do so was:
> 
>    Process name: [[16591,1],0]
> 
>    Exit code:    174
> 
> 
> 
> When I run 
> simply delta at LAPTOP-650A6EI8:~/qe-7.2/wannier90-3.1.0/examples/example08$ pw.x < iron.scf > scf.out  I got
> 
> 'pw.x:19850 terminated with signal 11 at PC=7fffc97b2b38 
> SP=7fffc97b29d8.  Backtrace:
> 
> [0x7fffc97b2b38]'
> 
> 
> The same problem was 
> with delta at LAPTOP-650A6EI8:~/qe-7.2/wannier90-3.1.0/examples/example06$ 
> mpirun -np 2 pw.x < copper.scf > scf.out and also  without mpirun. But 
> no problems turned out with silicon and diamond.  In case of iron and 
> copper scf.out information  ended after the first iteration.
> 
> 
> I compiled qe 7.2 with ./configure F90=mpiifort MPIF90=mpiifort CC=mpicc 
> CXX=icc F77=mpiifort LAPACK_LIBS="-L${MKLROOT}/lib/intel64 
> -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
> -lmkl_blacs_intelmpi_lp64 -lpthread -lm 
> -ldl"BLAS_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 
> -lpthread -lm -ldl"SCALAPACK_LIBS="-L${MKLROOT}/lib/intel64 
> -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
> -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"
> 
> taken from _High Performance Computing • Quantum Espresso Tutorial 
> (pranabdas.github.io)_ 
> <https://pranabdas.github.io/espresso/setup/hpc>.
> 
> The same output was with qe 7.1.
> 
> 
> Could you kindly help me to resolve this issue,
> 
> 
> Regards,
> 
> 
> Serhi.
> 
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216