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 <[email protected]<mailto:[email protected]>> 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 [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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