[CPMD-list] density calculation: memory errors

[Christian Tuma]

Hello Wolfgang,

it is just this combination of cell size and planewave cutoff that requires
some more memory. As you can see from the last line, a little more than
2 GB of memory have been requested for allocation. BTW, you need to compile
a 64bit-binary (-DPOINTER8 -DMALLOC8) to get such a large chunk of memory
within a single memory request.
However, if there are only 500 MB available, you should try to run the job
in parallel on at least 5-6 CPUs to reduce the memory needed in the individual
MPI threads.

Good luck,
Christian.

--
Christian Tuma             Humboldt-Universitaet zu Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer