[Wien] force minimization

Yundi Quan quanyundi at gmail.com
Sun Apr 8 07:30:27 CEST 2012


I am running WIEN2k on a cluster. I requested 32 cores and 32 G
memory. I tried to do structure minimization by changing the case.inm
into MSR1a (updating both structure and electron density at the same
time). The program can run without any error message. However, in the
output files, it says that:
/WIEN2k_11/pairhess: error while loading shared libraries:
libmkl_intel_thread.so: failed to map segment from shared object:
Cannot allocate memory


I can still get a minimized structure though. I just want to know what
prompted this message.


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