I am playing around with phenix.refine which comes with Phenix distro 1.6-289 for Mac-Intel. When running a normal refinement job
(ind site + grouped ADPs + ncs+TorsionSimulatedAnnealing) phenix.refine gets stuck after bulk solvent modelling and scaling.
====================== bulk solvent modeling and scaling ======================
|--(resolution: 3.50 - 58.55 A; n_refl. = 55140)------------------------------|
| |
| r_work= 0.2687 r_free= 0.2800 ksol= 0.38 Bsol= 10.09 scale= 1.148 |
| |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.67,-2.67,5.34,0.00,0.00,-0.00); trace/3= 0.00 |
| |
| maximum likelihood estimate for coordinate error: 0.41 A |
| x-ray target function (ml) for work reflections: 7.216427 |
|-----------------------------------------------------------------------------|
========================== Target weights: x-ray data =========================
and that's it. For completeness, I must report that I changed the defaults of wxc_scale and wxu_scale (but surely that cannot be the problem...).
Switching off the TorsionSimAnnealing does not help.
Additionally, if I click on the abort button on the bottom-left of the page nothing happens. On the other hand
if I click on the abort icon at the top of the page I get the message
"You are not currently running any calculations. Do you want to close this window?"
If I say Ok the following message appears:
"There is at least one process running; are you sure you want to exit before it is finished"
Other tasks (phenix.xtriage for example) seem to run fine.
Any suggestion?
Best
Roberto