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LAPACK problems with static vasp 4.6 Dec 2004 Ifort(IFC) 8.1, LAM-7.1.1 Furth. FFT

Hello all,

I'm getting the same error for all types of total energy calculations I'm running with the new build of VASP. Does anybody know what the problem might be?

I've used a makefile provided by the support specifically for IFC with minimal changes to point to our versions of MKL (7.0) and LAM (7.1.1) libraries.

Any insight would be appreciated, thanks!

Mike


>n-1<26031> ssibase:linear: booting n0
>n-1<26031> ssibase:linear: booting n1
>n-1<26031> ssibase:linear: booting n2
>n-1<26031> ssibase:linear: booting n3
>
>LAM 7.1.1/MPI 2 C++/ROMIO - Indiana University
>
>n-1<26031> ssibase:linear: finished
>26192 ./vasp.parallel.dec2004.lam-7.1.1.furth.fft running >on n0 (o)
>6676 ./vasp.parallel.dec2004.lam-7.1.1.furth.fft running on >n1
>16695 ./vasp.parallel.dec2004.lam-7.1.1.furth.fft running >on n2
>1427 ./vasp.parallel.dec2004.lam-7.1.1.furth.fft running on >n3
> running on 4 nodes
> distr: one band on 1 nodes, 4 groups
> vasp.4.6.26 15Dec04 complex
> POSCAR found : 3 types and 72 ions
>
> ------------------------------------------------------------------->----------
>| |
>| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR >YOUR MASTER'S VOICE ...): |
>| |
>| You have a (more or less) 'large supercell' and for >larger cells |
>| it might be more efficient to use real space projection >operators |
>| So try LREAL= Auto in the INCAR >file. |
>| Mind: If you want to do an extremely accurate >calculations keep the |
>| reciprocal projection scheme (i.e. >LREAL=.FALSE.) |
>| |
> ------------------------------------------------------------------->----------
>
> LDA part: xc-table for Ceperly-Alder, standard interpolation
> POSCAR, INCAR and KPOINTS ok, starting setup
> WARNING: wrap around errors must be expected
> FFT: planning ... 4
> reading WAVECAR
> LAPACK: Routine ZPOTRF failed! 3
> LAPACK: Routine ZPOTRF failed! 3
> LAPACK: Routine ZPOTRF failed! 3
> LAPACK: Routine ZPOTRF failed! 3
>
>LAM 7.1.1/MPI 2 C++/ROMIO - Indiana University

Have you read the previous post of "problem with lam-mpi and ifort" ? It seems similar problem.

One of the reasons for that crash may be the following:
the Intel compiler 80 and compiler81 releases of mpif77 seem to have problems with the memory handling in hamil.F for large jobs. The latest release of the code (version June27th, 2005) includes a work-around for this problem.

in any case, please check if the error really was due to that bug and not to
some error in the input:
to do so, generate an executable with ifc7 (mpif77, compiler release 7.1). If this executable runs, your input seems ok.