ABINIT Discussion Forums

Dear all,

I have compiled the abinit 6.6.1 with ifort and mkl and the compilation process is successful. But when I run the calculation, it would stop and show:
"normev : BUG
Starting xnorm should be close to one (tol is 0.001).
However, for state number 2, xnorm= 1.010688E+00
It might be that your LAPACK library has not been correctly installed.
Action : contact ABINIT group. "

And the configuration is :

../configure --prefix=/home/aaa/bin/abi FC=mpiifort CC=mpiicc CXX=mpiicpc MPI_RUNNER=mpiexec enable_mpi_io=yes enable_mpi=yes enable_64bit_flags=yes with_mpi_incs="-I/opt/intel/impi/4.0.0.025/intel64/include" with_mpi_libs="-L/opt/intel/impi/4.0.0.025/intel64/lib -lmpi" with_linalg_flavor="mkl" with_linalg_incs="-I/opt/intel/Compiler/11.1/046/mkl/include" with_linalg_libs="-L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_lapack -lmkl_intel_thread -lmkl_core -liomp5 -lpthread"

and I had also added the envionment variables of MKL.

Anyone can give some suggestion? Thanks a lot!

MKL that comes with Intel 11.1.046 is buggy - use version 11.1.073. To be sure, could you please attach config.log, config.mk and src/98_main/Makefile to your post.

Kind regards,

Alain