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Possible solutions:
- increase the amount of RAM you are authorized to use (which may
be much smaller than the available RAM). Ask your system
administrator if you don't know what to do.
- reduce nbnd to the strict minimum, or reduce the cutoffs, or the
cell size
- use conjugate-gradient (diagonalization='cg': slow but very
robust): it requires less memory than the default Davidson
algorithm.
- in parallel execution, use more processors, or use the same
number of processors with less pools. Remember that parallelization
with respect to k-points (pools) does not distribute memory:
parallelization with respect to R- (and G-) space does.
- IBM only (32-bit machines): if you need more than 256 MB you
must specify it at link time (option -bmaxdata).
- buggy or weird-behaving compiler. Some versions of the Portland
and Intel compilers on Linux PCs or clusters have this problem. For
Intel ifort 8.1 and later, the problem seems to be due to the
allocation of large automatic arrays that exceeds the available
stack. Increasing the stack size (with commands limits or ulimit)
may (or may not) solve the problem. Versions > 3.2
try to avoid this
problem by removing the stack size limit at startup. See:
http://www.democritos.it/pipermail/pw_forum/2007-September/007176.html,
http://www.democritos.it/pipermail/pw_forum/2007-September/007179.html
Next: 7.12 pw.x crashes in
Up: 7 Troubleshooting
Previous: 7.10 pw.x crashes with
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Paolo Giannozzi
2009-10-01