[Wien] problem in executing lapw2

[Peter Blaha]

It's hard to guess. We can only see that for every second case the 
k-indices are nonsense.

As far as I see, you do k-parallel and mpi-parallel simultaneously. 
While this is fine in principle, I do not see how this will work with

MPIRUN:mpiexec _EXEC_

Where/how do you specify on how much cores do you parallelize ?
Usually, mpiexec is called automatically by mpirun, but one needs to 
specify   -np XXX somewhere ?

Does it work when you do NOT use k-parallel, but only mpi-parallel ?


Am 28.09.2012 13:31, schrieb Lionel Calmels:
> Dear Wien2k developers and users,We have tried to compile Wien2k (version 12.1) on a supercomputer (with Intel ifort 12.0.013 +mkl) The compilation didn’t display any errors.Here are the options we choosed :current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML –tracebackcurrent:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -tracebackcurrent:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthreadcurrent:DPARALLEL:'-DParallel'current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthreadcurrent:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/software/SGI/fftw/3.3a/lib -lfftw3_mpi -lfftw3 $(R_LIBS) -lmpicurrent:MPIRUN:mpiexec _EXEC_
> When we tried to test a calculation that works well on other computers, we got the following error :severe (41): Insufficient virtual memorysevere(179): Cannot allocate array - overflow on array size calculationWe suppose it happens due to unusually high (iff1,iff2,iff3) and max k indices.Fe3O4.output2up_1: max k indices: 12 12 12Fe3O4.output2up_2: max k indices: 196607 196607 196607Fe3O4.output2up_3: max k indices: 12 12 12Fe3O4.output2up_4: max k indices: 262143 262143 262143Fe3O4.output2up_5: max k indices: 196608 196608 196608Fe3O4.output2up_6: max k indices: 196607 196607 196607Fe3O4.output2up_7: max k indices: 13 13 13Fe3O4.output2up_8: max k indices: 196608 196608 196608Fe3O4.output2up_1: n,iff1,iff2,iff3 2085 54 54 54Fe3O4.output2up_2: n,iff1,iff2,iff3 2095 787320 787320 787320Fe3O4.output2up_3: n,iff1,iff2,iff3 2097 54 54 54Fe3O4.output2up_4: n,iff1,iff2,iff3 2085 1049760 1049760 1049760Fe3O4.output2up_5: n,iff1,iff2,iff3 2126 787320 787320 787320Fe3O4.output2up_6!
 : n,iff1
,iff2,iff3 2108 787320 787320 787320Fe3O4.output2up_7: n,iff1,iff2,iff3 2102 60 60 60Fe3O4.output2up_8: n,iff1,iff2,iff3 2114 787320 787320 787320This only happens when running a k-points parallelization (and not for a sequential calculation on 1 core).
> If somebody has any suggestions to solve this problem, it would be really appreciate.
> Best wishes
> Lionel CalmelsCEMES-Toulouse
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
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