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.
Abinit 8.0.8b kpoints - core dump in parallel mode
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
Re: Abinit 8.0.8b kpoints - core dump in parallel mode
Could you please provide an input file?
Re: Abinit 8.0.8b kpoints - core dump in parallel mode
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