Page 1 of 1

EDWAV and LAPACK errors

Posted: Mon Jun 24, 2013 11:04 pm
by cchang
I am building VASP 5.3.3 with Intel MPI 4.1 and Composer XE 2013.3.163 (ifort version 13.1.1), and MKL BLAS/LAPACK/Scalapack/FFT.

I consistently get one of the following messages, depending on the random number wavefunction guess:

LAPACK: Routine ZPOTRF failed! 118 1 1
and an immediate termination, or
EDWAV: internal error, the gradient is not orthogonal
and a job hang until the wallclock limit is hit.

I have gotten the code to build and run successfully without Scalapack and with OpenMPI 1.6.4, so I know the job is fine as configured.

Is there a known issue with Intel MPI and the latest versions of VASP?

In case it helps, my pre-processor flags were

= $(CPP_) -DMPI -Davoidalloc -DMPI_BLOCK=64000 \ -Duse_collective -CACHE_SIZE=32000 -Dtbdyn -DIFC -DPGF90 \
-DNGZhalf -DscaLAPACK

Thanks for the help,

Chris

Re: EDWAV and LAPACK errors

Posted: Tue Sep 10, 2024 2:30 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP