[Pw_forum] Segmentation fault on relaxed structure in vc-relax on QE4.3.1

[Marino Vetuschi Zuccolini]

Hello to all,
I'm doing a cell relaxation on a structure with LDA+U (with openmpi-1.3.4 without -openmp flag, ifort 12).
Comparing the final structure obtained with QE 4.1.1 (same configuration) the result is absolutely similar but during the computation of the last SCF cycle *on relaxed structure* this segmentation fault error (repeated for each process) happens

....
nsum =  12.0000000
 exit write_ns
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are   58 atomic +   32 random wfc
forrtl: severe (174): SIGSEGV, segmentation fault occurred
pw.x               000000000066D631  vhpsi_                     51  vhpsi.f90
pw.x               0000000000616146  h_psi_                     70  h_psi.f90
pw.x               000000000064D26A  protate_wfc_gamma         222  rotate_wfc_gamma.f90
pw.x               0000000000647F42  rotate_wfc_                50  rotate_wfc.f90
pw.x               00000000005580B8  wfcinit_                  124  wfcinit.f90
pw.x               00000000004593B4  init_run_                 103  init_run.f90
pw.x               0000000000477ABC  move_ions_                293  move_ions.f90
pw.x               000000000043CCDC  MAIN__                    176  pwscf.f90
pw.x               000000000043C87C  Unknown               Unknown  Unknown
libc.so.6          00002B78F09A2BFD  Unknown               Unknown  Unknown
pw.x               000000000043C779  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
...

Making a similar computation on calcite (clearly without LDA+U), the computation is smooth til the end.

Have you some ideas about that?

Thank you very much for your help

m.


*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse - Università  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy