Hi,

i am refining a neutron structure and i keep having this error:


  File "/usr/local/phenix-dev-1129/build/intel-linux-2.6/../../phenix/phenix/command_line/refine.py", line 11, in <module>
    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
  File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/command_line.py", line 146, in run
    call_back_handler=call_back_handler)
  File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/driver.py", line 1533, in run
    ncs_manager             = self.ncs_manager)
  File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/strategies.py", line 1109, in refinement_machine
    h_params               = h_params)
  File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 212, in __init__
    nproc                 = nproc)
  File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 315, in __init__
    result = self.try_weight(weight, print_stats=True)
  File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 401, in try_weight
    minimized = self.minimize()
  File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 470, in minimize
    self.model.set_refine_individual_adp()
  File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/model.py", line 1231, in set_refine_individual_adp
    iselection = selection_iso.iselection())
RuntimeError: cctbx Internal Error: /net/longnose/scratch2/phenix/phenix-dev-1129/cctbx_project/cctbx/xray/scatterer_flags.h(417): CCTBX_ASSERT(f.use_u_iso()) failure.

i see the last line is already a known issue as it was already posted in phenixbb in 2010 but was perhaps solved offline.

thanks in advance for any help (as i am really stuck)

--
Dr. Maxime Cuypers
Institut Laue Langevin (ILL), Deuteration lab
Rue Jules Horowitz, 6, BP 156
38042 Grenoble cedex 9
France