[Wien] lapw2 error

[Anurag Chaudhry]

Hello Everyone,


I am trying to run spin polarized GGA(PBE) calculation for a doped system (SrI2 doped with Eu2+).  I have successfully done these calculations for a 24 atom cell.  Now I am trying to repeat them for a 96 atom supercell (with one Eu dopant ion).  We have Wien2K version 8.2 compiled with g95 compiler on a Intel Mac OS X 10.5.6 machine.  g95 works fine but unfortunately it is limited to 32 bit performance and when I try to use it for the 96 atom calculation I get an error related to memory allocation.

So I recently bought Intel Fortran compiler 10.0 for Mac OS X.  The math libraries for the MKL version 10.0 are as follows --

libguide.alibmkl_intel_lp64.alibmkl_solver_ilp64.a
libguide.dyliblibmkl_intel_lp64.dyliblibmkl_solver_ilp64_sequential.a
libiomp5.alibmkl_intel_thread.alibmkl_solver_lp64.a
libiomp5.dyliblibmkl_intel_thread.dyliblibmkl_solver_lp64_sequential.a
libmkl_core.alibmkl_lapack.dyliblibmkl_vml_mc.dylib
libmkl_core.dyliblibmkl_mc.dyliblibmkl_vml_mc2.dylib
libmkl_intel_ilp64.alibmkl_sequential.a
libmkl_intel_ilp64.dyliblibmkl_sequential.dylib

and I compiled the code with following options (no mpi parallelization)

Current settings:
 O   Compiler options:        -O -FR -mp1 -w -pc80 -pad -align -traceback -xO
 L   Linker Flags:            $(FOPT) -L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t -static-intel
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_ilp64 -lmkl_core -lguide -liomp5 -lmkl_lapack -lmkl_intel_thread -lpthread

 S   Save and Quit
 Q   Quit abandon changes



The code runs fine till lapw1 step (k-point parallelization is also working) but crashes as soon as it begins the lapw2.  

I have no idea why this happens and will be obliged if someone can suggest a solution.

thank you.

best regards,
Anurag

PS: the dayfile is attached.  .struct file is about 31KB and I can include it with this post.



      
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