[gpaw-users] general comment on memory leaks.

[Marcin Dulak]

Hi,

are you one this cluster?
https://doc.itc.rwth-aachen.de/display/CC/r_memusage
https://doc.itc.rwth-aachen.de/display/CC/Resource+limitations+on+dialog+systems
It may be that the batch system (LSF) kills your jobs that exceed given resident memory.
The two links above may help you to diagnose that.
I recall GPAW's memory estimate is not very accurate for standard ground-state, PW or GRID mode jobs 
(~20%) and may be very inaccurate (order of magnitude) for VDW or LCAO jobs (Ask correct me if this is not the case anymore).

Best regards,

Marcin