Re: [phenixbb] ensemble refinement crash.

24 Nov 2016

      Dear all,

Is  is possible to save all the structures generated in ensemble refinement
before Ensemble reducer stage?

Thanks in advance.
Raji

*Rajendra SharmaResearch Scholar, PhD.*
*Centro Nacional de Biotecnología http://www.cnb.csic.es/,*

*Universidad Autónoma de Madrid,*

*Madrid, Spain.Mobile No. +31-656688390*

On Tue, Nov 22, 2016 at 12:26 PM, Rajendra Sharma 
wrote:
...
Dear all,
I am running  ensemble refinement using phenix-1.10. The calculations are
running good until the Ensemble reducer where the jobs get killed  in some
cases automatically without giving output pdb. I am using default setting
to run the jobs.
pdb_stored_per_block is 50 totaling 500 towards the end. Is the crash
happening because of memory? Will reducing the number of pdb per block help?
Secondly, how can I restart the killed runs?
thanks in advance.
Raji
*Rajendra SharmaResearch Scholar, PhD.*
*Centro Nacional de Biotecnología http://www.cnb.csic.es/,*
*Universidad Autónoma de Madrid,*
*Madrid, Spain.Mobile No. +31-656688390 <%2B31-656688390>*