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

[Nattino Francesco]

Dear Sayan,

 This issue could be due to the use of the incorrect version of the patch. In order to patch QE version 6.3 with ENVIRON, please make sure you are using the 'qe-6.3' branch of ENVIRON, which you can download from here: https://gitlab.com/olivieroandreussi/Environ/tree/qe-6.3

Best regards,

Francesco Nattino,
EPFL

On Aug 22, 2019, at 4:31 AM, Sayan Banerjee <sayanban at sas.upenn.edu<mailto:sayanban at sas.upenn.edu>> wrote:

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<http://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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190822/8cc5aa5b/attachment.html>