[modeller_usage] problem

[vivek sharma <>]

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


-- 
VIVEK SHARMA
"You must be the change you wish to see in the world."
                                                   MKG