another "Sub-Space-Matrix is not hermitian" MPI-problem

[GeorgE]

Dear VASP users,

I compiled VASP 5.3 using INTEL MPI and MKL. The resulting executable will run just fine when using less than 20 cores for mpirun. But as soon as I specify more than 20 (say 24 with 4 nodes in my .hosts file) I obtain the warning

"Sub-Space-Matrix is not hermitian"

and the job will never complete.

I DID search the forums and found some older posts on this but none of the suggested solutions did the trick for me .
My lib-versions are consistent AFAICS:

Code: Select all

$?ldd?vasp
	linux-vdso.so.1?=>??(0x00007fff343f8000)
	libdl.so.2?=>?/lib/libdl.so.2?(0x00007f6b6ed1c000)
	libmkl_intel_lp64.so?=>?/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_intel_lp64.so?(0x00007f6b6e5f5000)
	libmkl_sequential.so?=>?/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_sequential.so?(0x00007f6b6df4f000)
	libmkl_core.so?=>?/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_core.so?(0x00007f6b6ccec000)
	libmkl_scalapack_lp64.so?=>?/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_scalapack_lp64.so?(0x00007f6b6c43d000)
	libmkl_blacs_intelmpi_lp64.so?=>?/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so?(0x00007f6b6c202000)
	libmpigf.so.4?=>?/opt/intel/impi/4.1.0.030/intel64/lib/libmpigf.so.4?(0x00007f6b6bfd2000)
	libmpi.so.4?=>?/opt/intel/impi/4.1.0.030/intel64/lib/libmpi.so.4?(0x00007f6b6b9a6000)
	librt.so.1?=>?/lib/librt.so.1?(0x00007f6b6b79e000)
	libpthread.so.0?=>?/lib/libpthread.so.0?(0x00007f6b6b582000)
	libm.so.6?=>?/lib/libm.so.6?(0x00007f6b6b2ff000)
	libc.so.6?=>?/lib/libc.so.6?(0x00007f6b6af9d000)
	libgcc_s.so.1?=>?/lib/libgcc_s.so.1?(0x00007f6b6ad87000)
	/lib64/ld-linux-x86-64.so.2?(0x00007f6b6ef34000)

Thanks for any help!

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP