[Octopus-users] error in response calculations

[Fernando Nogueira]

Hi,

I am trying to get some hyperpolarizabilities (em_resp calculation mode) but all jobs crash. I tried with different systems, with octopus 3.1.1 and 3.2.0. The result is always the same. I reduced the system size and I am now getting all these errors with the water molecule. Any idea why? Ill-compiled octopus? Ill-behaved compiler (ifort 11.1, with mkl and mpich 2.1)? Silly mistake?

The inp file is:

********************
DebugLevel = 10000
FromScratch = yes

CalculationMode = em_resp

%Coordinates
 'O'  |  0.000000  | -0.553586  |  0.000000
 'H'  |  1.429937  |  0.553586  |  0.000000
 'H'  | -1.429937  |  0.553586  |  0.000000
%

Spacing = 0.25
********************

The tail of the output file is:


LR SCF Iteration:   1
Frequency:             0.000000 Eta :             0.000000
   ik  ist                norm   iters            residual



and the tail of the error file is:

* I     27.857707   1268672752.155336  145536 | ..|..|sternheimer_inc.Xsternheimer_solve
* I     27.860211   1268672752.157700  145536 | ..|..|..|mix.mix_init
* O     27.865314            0.010576  147952 | ..|..|..|mix.mix_init
* I     27.870886   1268672752.168445  149776 | ..|..|..|linear_response_inc.Xlr_orth_response
* I     27.873321   1268672752.170818  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.875700   1268672752.173317  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.878907            0.007959  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.883711            0.014339  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.887700   1268672752.187333  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.892215   1268672752.189931  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.898428            0.009800  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.902059            0.016966  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.904707   1268672752.202986  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.907864   1268672752.207478  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.922425            0.019400  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.927310            0.028613  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.933361   1268672752.234869  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* I     27.939765   1268672752.238679  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.944266            0.008353  149776 | ..|..|..|..|..|states_calc_inc.Xstates_gram_schmidt
* O     27.948159            0.018390  149776 | ..|..|..|..|linear_response_inc.Xlr_orth_vector
* O     27.951792            0.084028  149776 | ..|..|..|linear_response_inc.Xlr_orth_response
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
octopus_mpi        0000000000462215  Unknown               Unknown  Unknown
octopus_mpi        0000000000446093  Unknown               Unknown  Unknown
octopus_mpi        0000000000442D0C  Unknown               Unknown  Unknown
octopus_mpi        00000000004438E5  Unknown               Unknown  Unknown
octopus_mpi        000000000041F8DC  Unknown               Unknown  Unknown
libc.so.6          0000003BD541C3FB  Unknown               Unknown  Unknown
octopus_mpi        000000000041F80A  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
octopus_mpi        0000000000462215  Unknown               Unknown  Unknown
octopus_mpi        0000000000446093  Unknown               Unknown  Unknown
octopus_mpi        0000000000442D0C  Unknown               Unknown  Unknown
octopus_mpi        00000000004438E5  Unknown               Unknown  Unknown
octopus_mpi        000000000041F8DC  Unknown               Unknown  Unknown
libc.so.6          0000003BD541C3FB  Unknown               Unknown  Unknown
octopus_mpi        000000000041F80A  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
octopus_mpi        0000000000462215  Unknown               Unknown  Unknown
octopus_mpi        0000000000446093  Unknown               Unknown  Unknown
octopus_mpi        0000000000442D0C  Unknown               Unknown  Unknown
octopus_mpi        00000000004438E5  Unknown               Unknown  Unknown
octopus_mpi        000000000041F8DC  Unknown               Unknown  Unknown
libc.so.6          0000003BD541C3FB  Unknown               Unknown  Unknown
octopus_mpi        000000000041F80A  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
octopus_mpi        0000000000462215  Unknown               Unknown  Unknown
octopus_mpi        0000000000446093  Unknown               Unknown  Unknown
octopus_mpi        0000000000442D0C  Unknown               Unknown  Unknown
octopus_mpi        00000000004438E5  Unknown               Unknown  Unknown
octopus_mpi        000000000041F8DC  Unknown               Unknown  Unknown
libc.so.6          0000003BD541C3FB  Unknown               Unknown  Unknown
octopus_mpi        000000000041F80A  Unknown               Unknown  Unknown
mpipbsexec: Warning: tasks 0-3 exited with status 174.


Thanks!

Fernando



Fernando Nogueira
Centre for Computational Physics and
Physics Department
University of Coimbra
Rua Larga
3004-516 COIMBRA
PORTUGAL

Phone: + 351 239410114
Fax: + 351 239829158
email: fnog at fis.uc.pt
URL: http://nautilus.fis.uc.pt/~fnog/