Dear Sir,
I am a regular user of MODELER and I use 6v2.
But now when I was generating 50 structures of a target using some templates, program ran fine till generating first 28 structures but died in 29 structure generation with the error mentioned below (please see below). For, the first time I have observed this error. What can be the problem. In the last statements of optimization schedule in log file you can see the current value of energy is mentioned by 'NaN'. What does this mean, looks like 'energy' has gone out of certain limits.
31 Non-bonded restraints : 1.0000 32 Atomic accessibility restraints : 1.0000 33 Atomic density restraints : 1.0000 Initial value of energy before optimization : 35818.9410 Current energy : NaN Symmetry term within energy : 0.0000 Optimizer exit status : 1 Number of iterations : 1 Number of calls to energy function : 201 Number of updates of dynamic contacts : 1 Number of non-updates of dynamic contacts : 201 Final maximal atomic shift : 0.000
TOP_________> 7609 235 IF ARGUMENTS = WRITE_INTERMEDIATES 1, OPERATION = 'EQ', ; THEN = 'WRITE_MODEL FILE = default, FILE_EXT = P; DB_EXT, FILE_ID = .B'
TOP_________> 7610 236 IF ARGUMENTS = ERROR_STATUS 0, OPERATION = 'GT', ; THEN = 'GO_TO __ABORT'
TOP_________> 7611 237 IF ARGUMENTS = MOLPDF MAX_MOLPDF, OPERATION = 'GT', ; THEN = 'GO_TO __ABORT'
TOP_________> 7612 238 END_DO
TOP_________> 7613 232 OPERATE ARGUMENTS = ID1 1, OPERATION = 'SUM', RESULT = ID; 1
TOP_________> 7614 233 PICK_RESTRAINTS ADD_RESTRAINTS = OFF
pick_re_612_> Number of MODEL atoms, selected restraints; 3854 49753 TOP_________> 7615 234 OPTIMIZE
getcell_247E> Internal error: recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1
Dynamically allocated memory at finish [B,kB,MB]: 55660213 54355.680 53.082 Starting time : 2005/01/28 14:43:47.350 Closing time : 2005/01/28 18:09:34.578 Total CPU time [seconds] : 12315.51
Please have a look to the error, and suggest what can be the reason. I am first time facing such strange error, otherwise MODELER has worked fine always.
Regards,
Vivek