runtime error with specific input in 5.4.4

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum

Moderators: Global Moderator, Moderator

Posts: 2
Joined: Fri Apr 15, 2011 3:16 pm
License Nr.: 5-863

runtime error with specific input in 5.4.4

#1 Post by un2 » Thu Nov 02, 2017 12:20 pm

Dear Vasp users and developers,
there is a strange issue with vasp5.4.4:
I compiled with ifort, mkl, gcc-4.9.2 and openmpi-2.1.2 (the same behaviour occurs with ompi-3.0.0).
A SCF calculation with the attached input INCAR-scf finished successfully. The following BANDS calculation
with the attached input INCAR-bands finished successfully with NBANDS <= 20 and gives a segfault for any
larger value of NBANDS.

Compiling the code with gcc/gfortran-4.9.2, opmpi-2.1.2 and scalapack-2.0.2 all calculations finished successfully
even with a large value of NBANDS (tested with 32).

1) Is it perhaps a bug in your code which can be fixed?
2) I would like to get a binary compiled with mkl and ifort from performance reason. Which ifort version is
recommended by the developers (I know about other issues with ifort 15 and like to avoid checking each version

Please let me know if you need further information.

Many thanks in advance and best regards,

Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: runtime error with specific input in 5.4.4

#2 Post by admin » Mon Jul 23, 2018 12:00 pm

no, if the job finished successfully with a different version of openmpi,
this indicates that it is not a bug in vasp, but a bug in the openmpi version you use