Dear SIESTA users.
I face a problem with VDW DRSLL functional (siesta-trunk-408). For a small
number of C atoms (let's say 72) everything goes fine. However, if I
increase the number of atoms to 128, siesta crashes just after
initliaziation of the density matrix with the message:
"rank 2 in job 1 ... caused collective abort of all ranks
exit status of rank: killed by signal 11"
This never happens for a fewer atom system. Note that LDA calculations
with large number of atoms also go fine.
It seems this is not related to the memory, since 72-atom system works
with 0.5 GB, while 128 - doesn't work even with 64 GB.
System: Xeon quad core cluster, ifort 11.1, mkl 10.2, impi 3.2.
Thanks in advance for any suggestion.
All the best.
Mariusz.
