ABINIT Discussion Forums

Posted: **Tue Oct 25, 2016 11:54 am**

Dear all,

I am experiencing difficulties with a recent compilation of Abinit 8.0.8b on a HPC (amd_opteron) with OpenMPI 1.8.8, MPI-IO and RDMA support against the Intel compiler suite. The code runs fine with a standard grid only defined by ngkpt, but dumps when running it with the nshiftk and shiftk parameters (even when they are set to the standard values). I also observed a difference when the flag autoparal is set (which only works with the standard settings) or unset (which appears to allow the use of nshiftk and shiftk in ground state calculations). This appears to me as if there may be a problem with parallelism in the k-point routine, which may come from MPI or abinit? I will try a couple of modifications (serial compilation, gcc) to trace down the problem, but I wonder if someone has encountered a similar problem?

Thanks and Best Wishes,
Joachim.

Posted: **Tue Oct 25, 2016 12:10 pm**

Could you please provide an input file?

Posted: **Tue Oct 25, 2016 4:10 pm**

I do apologise, while rerunning the calculation, it appears the error is of more fundamental nature, i.e. I must have given a wrong introduction as it is now running through smoothly. See the model input file below.

Code: Select all

# Structural parameters
autoparal 1
acell    11.187182273032 12.872855217200 10.487520634820

rprim    1.000000000000000   0.000000000000000   0.000000000000000
         0.000000000000000   1.000000000000000   0.000000000000000
         0.000000000000000   0.000000000000000   1.000000000000000

natom    16
ntypat   3
typat    1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3
znucl    50 30 7
xred   0.087064747777      0.124979147628     -0.000722736079
       0.912935252223      0.875020852372      0.499277263921
       0.412935252223      0.624979147628      0.499277263921
       0.587064747777      0.375020852372     -0.000722736079
       0.082660103950      0.624939187631     -0.001085789409
       0.917339896050      0.375060812369      0.498914210591
       0.417339896050      0.124939187631      0.498914210591
       0.582660103950      0.875060812369     -0.001085789409
       0.083208864565      0.126775853272      0.378926742424
       0.916791135435      0.873224146728      0.878926742424
       0.416791135435      0.626775853272      0.878926742424
       0.583208864565      0.373224146728      0.378926742424
       0.080037368360      0.623125840343      0.372881781063
       0.919962631640      0.376874159657      0.872881781063
       0.419962631640      0.123125840343      0.872881781063
       0.580037368360      0.876874159657      0.372881781063

ecut 34
kptopt 1
ngkpt 2 2 3
nshiftk 1
shiftk 0 0 0
prtdos 2

diemac 12.0
nstep 50
toldfe 1.0d-10

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Abinit 8.0.8b kpoints - core dump in parallel mode

Abinit 8.0.8b kpoints - core dump in parallel mode

Re: Abinit 8.0.8b kpoints - core dump in parallel mode

Re: Abinit 8.0.8b kpoints - core dump in parallel mode