How to turn off mask optimization
Hi, Is there a way to turn off the mask optimization step in 393? I tried 'main.optimize_mask = False' but that does not work. The program spends a substantial amount of time in repeated mask optimizations and I am trying to shave off a couple minutes for each run... Cheers, Carsten
Hi Carsten, It should be fast, if not then it's a bug. main.optimize_mask = False works for me, I just tried. Which version are you using? Pavel. On 5/26/10 12:49 PM, Schubert, Carsten [PRDUS] wrote:
Hi,
Is there a way to turn off the mask optimization step in 393? I tried 'main.optimize_mask = False' but that does not work. The program spends a substantial amount of time in repeated mask optimizations and I am trying to shave off a couple minutes for each run...
Cheers,
Carsten
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Hi Pavel, I'm using 1.6.1 r393. The logfile shows 10 "Mask optimization: start' entries in 1 macrocycle total composed of rigid_body (2 zones), individual positions and adp refinement. I'll try the latest built tomorrow and see if that makes a difference. Carsten From: [email protected] [mailto:[email protected]] On Behalf Of Pavel Afonine Sent: Wednesday, May 26, 2010 3:57 PM To: PHENIX user mailing list Subject: Re: [phenixbb] How to turn off mask optimization Hi Carsten, It should be fast, if not then it's a bug. main.optimize_mask = False works for me, I just tried. Which version are you using? Pavel. On 5/26/10 12:49 PM, Schubert, Carsten [PRDUS] wrote: Hi, Is there a way to turn off the mask optimization step in 393? I tried 'main.optimize_mask = False' but that does not work. The program spends a substantial amount of time in repeated mask optimizations and I am trying to shave off a couple minutes for each run... Cheers, Carsten ________________________________ _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
Hi Carsten,
I'm using 1.6.1 r393. The logfile shows 10 "Mask optimization: start' entries in 1 macrocycle total composed of rigid_body (2 zones), individual positions and adp refinement.
I see. Yes, the bulk solvent model gets updated during rigid body refinement but the mask should not be optimized. Looks like it's not the case. I'm fixing it now and it will be in the next available nightly build. Thanks for finding this! Pavel.
participants (2)
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Pavel Afonine -
Schubert, Carsten [PRDUS]