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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

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