[gpaw-users] Segmentation fault with scalapack diagonalization

[Carrie Farberow]

Dear gpaw-users,

When running the scalapack diagonalization test on the GPAW installation webpage:

mpirun -np 2 gpaw-python ~/gpaw/test/CH4.py --sl_diagonalize=1,2,2

The run crashes and I get the following segmentation fault:

[eu095:06249] Signal: Segmentation fault (11)
[eu095:06249] Signal code: Address not mapped (1)
[eu095:06249] Failing at address: 0xf3
[eu095:06249] [ 0] /lib64/libpthread.so.0 [0x3e3420e7c0]
[eu095:06249] [ 1] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(MPI_Comm_size+0x52) [0xc530c2]
[eu095:06249] [ 2] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(blacs_pinfo_+0x9d) [0xc24481]
[eu095:06249] [ 3] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(sl_init_+0x22) [0xa10032]
[eu095:06249] [ 4] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python [0x45fb2a]
[eu095:06249] [ 5] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(PyCFunction_Call+0x110) [0x4dd0f0]
...

Without the --sl_diagonalize=1,2,2 the CH4.py script produces the correct results.

In addition and possibly related, when running the testsuite the following segmentation fault prints:

[eu095:30534] Signal: Segmentation fault (11)
[eu095:30534] Signal code:  (128)
[eu095:30534] Failing at address: (nil)
[eu095:30534] [ 0] /lib64/libpthread.so.0 [0x3e3420e7c0]
[eu095:30534] [ 1] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(mkl_lapack_zladiv+0x25) [0x910add]
[eu095:30534] [ 2] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(ZLADIV+0x6) [0xadc85a]
[eu095:30534] [ 3] /usr/lib64/atlas/liblapack.so.3(zlahqr_+0x1224) [0x2aaab6c69bf4]
[eu095:30534] [ 4] /usr/lib64/atlas/liblapack.so.3(zhseqr_+0x8d3) [0x2aaab6c5b9a3]
[eu095:30534] [ 5] /usr/lib64/atlas/liblapack.so.3(zgeev_+0x695) [0x2aaab6bfc0a5]
[eu095:30534] [ 6] /usr/lib64/python2.4/site-packages/numpy/linalg/lapack_lite.so [0x2aaab66f36c8]
[eu095:30534] [ 7] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python(PyCFunction_Call+0x110) [0x4dd0f0]
[eu095:30534] [ 8] /home/cfarberow/opt/gpaw-0.6.5147/build/bin.linux-x86_64-2.4/gpaw-python [0x54c7b0]
...

Simple scripts for slab calculations don't throw any errors, but I'd like to do some scaling tests for large clusters and its my understanding that this is best with scalapack enabled.  I've tried multiple releases of GPAW and continue to get the same errors.  I'm currently working with gpaw-0.6.5147.tar.gz.  I'm using Intel_MKL (which I've also tried multiple versions of - currently using 10.0.4.023).  I'm also using Python 2.4.4, numpy-1.2.1 and openmpi-1.4.1.

Any recommendations would be greatly appreciated.

Best regards,
Carrie