[QE-users] SIGSEGV, segmentation fault occurred for ENVIRON patch

[Sayan Banerjee]

Dear QE experts,


I’m encountering some difficulties while doing the ENVIRON calculation in
QE-6.3. I’m attaching the error in the slurm file. The calculation stops
here for the scf with ENVIRON patch-


.out file


`

          iteration # 35     ecut=    50.00 Ry     beta= 0.70

     Davidson diagonalization with overlap

     ethr =  3.18E-04,  avg # of iterations =  1.4


     negative rho (up, down):  1.509E-01 0.000E+00


     total cpu time spent up to now is     1838.8 secs


     total energy              =   -6986.20109719 Ry

     Harris-Foulkes estimate   =   -6986.31969121 Ry

     estimated scf accuracy    <       1.49244555 Ry

     electrostatic embedding   =       0.00000000 Ry

     correction to one-el term =       0.00000000 Ry


     iteration # 36     ecut=    50.00 Ry     beta= 0.70

     Davidson diagonalization with overlap

     ethr =  2.69E-04,  avg # of iterations =  6.9


     negative rho (up, down):  1.411E-01 0.000E+00


     add environment contribution to local potential

`



The slurm file has the following error -


slurm file:


`

ModuleCmd_Switch.c(179):ERROR:152: Module 'PrgEnv-cray' is currently not
loaded

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image              PC                Routine            Line        Source

pw.x               0000000000DB1C93  Unknown               Unknown  Unknown

libpthread-2.26.s  00002AAAB2977360  Unknown               Unknown  Unknown

pw.x               00000000007D0D1A  compute_dipole_            88
compute_dipole.f90

pw.x               0000000000AE465A  correction_period         193
correction_periodic.f90

pw.x               0000000000AC0B31  problem_poisson_m         119
problem_poisson.f90

pw.x               0000000000AAE7D8  embedding_electro          90
embedding_electrostatic.f90

pw.x               000000000099D8CA  environ_main_mp_c         118
environ_main.f90

pw.x               0000000000527DEA  plugin_scf_potent          78
plugin_scf_potential.f90

pw.x               000000000040F3F3  electrons_scf_            726
electrons.f90

pw.x               0000000000408DE4  electrons_                146
electrons.f90

pw.x               000000000056D74E  run_pwscf_                132
run_pwscf.f90

pw.x               0000000000406985  MAIN__                     77
pwscf.f90

pw.x               0000000000406812  Unknown               Unknown  Unknown

libc-2.26.so       00002AAAB2EDBF8A  __libc_start_main     Unknown  Unknown

pw.x               000000000040672A  Unknown               Unknown  Unknown

forrtl: severe (174): SIGSEGV, segmentation fault occurred

`
Please let me know how to resolve the issue.

Regards,
Sayan

-- 
*Sayan Banerjee*
Graduate Student
Department of Chemistry *|* University of Pennsylvania,
Philadelphia, PA 19104-6323
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