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

[lplokijuhygt at tutanota.com]

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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