Dear CCP4ler, I have a strange fortran error attached below when I started a restrained refinement with Refmac. I tried also for the beginning a simple rigid body refinmet for comparison and except that it complains about the Hessian B Array, which ist too big, it runs to completion. Has anyone a suggestion what might be the problem.
Thanks in advance Christian * Information from CCP4Interface script *************************************************************************** The program run with command: /software/linuxsoft/ccp4/ccp4-6.1.3/bin/refmac5 XYZIN "/homes/roth/CLCFDATA/clcfgeneral/clcf012c5_refine_19_modified_refmac1.pdb" XYZOUT "/homes/roth/CLCFDATA/clcfgeneral/clcf012c5_refine_19_modified_refmac2.pdb" HKLIN "/homes/roth/CLCFDATA/clcf012c2sync/scala/shellsetE_sftools1.mtz" HKLOUT "/homes/roth/CLCFDATA/clcfgeneral/shellsetE_refmac2.mtz" LIBOUT "/homes/roth/CLCFDATA/clcfgeneral/clcfgenerals_36_lib.cif" has failed with error message At line 2759 of file make_CIF.f Fortran runtime error: Bad value during integer read *************************************************************************** #CCP4I TERMINATION STATUS 0 At line 2759 of file make_CIF.f Fortran runtime error: Bad value during integer read #CCP4I TERMINATION TIME 27 May 2011 18:26:28 #CCP4I MESSAGE Task failed
