[phenixbb] reduce hangs

Andreas Förster docandreas at gmail.com
Tue Dec 3 05:11:44 PST 2013

Dear all,

I'm refining a structure with 11 molecules in the asymmetric unit.

Recently I took out NCS (data are to 2.2A and differences between 
molecules of interest).  Refinement now stalls halfway through with two 
reduce jobs running at 100% CPU.  The current job has been sitting like 
this for four days.  The last entry in the log file are a few XYZ 
individual lines.

Refinement includes XYZ, TLS, individual B, weight optimization.  I 
launched 8 cycles.  Phenix hangs after 4_bss.  I've observed this twice 
in a row.

Any suggestions to overcome this, short of going back to using NCS?

This is with Phenix dev-1538 on RHEL 6.3.



                   Andreas Förster
      Crystallization and Xray Facility Manager
            Centre for Structural Biology
               Imperial College London

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