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
EDWAV and LAPACK errors
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cchang
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EDWAV and LAPACK errors
Last edited by cchang on Mon Jun 24, 2013 11:04 pm, edited 1 time in total.
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support_vasp
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Re: EDWAV and LAPACK errors
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