CCL: Minimizations stopped without convergence

 Sent to CCL by: "Giorgio  Maccari" [giorgio.maccari##email.it]
 Hi
 I am Giorgio Maccari from the University of Siena (Italy). I have a problem with
 the minimization with macromodel.
 I have tried to minimize a big protein. I have setuped my job for stop after
 50000 iterations and with a convergence threshold based on the gradient. Then I
 have started the minimization from the linux shell with the comand 'bmin'. After
 some iterations (less than the maximum) the minimization stop without any error
 message and without that the convergence treshold has been caught up.
 For more clarity I enclose also the com file and the last rows of the log file
 and the machid file.
 Thanks
 COM file:
 pI_txl_mini6.mae
 pI_txl_mini6-out.mae
  MMOD       0      1      0      0     0.0000     0.0000     0.0000     0.0000
  FFLD       3      1      0      0     1.0000     0.0000     0.0000     0.0000
  SOLV       3      1      0      0     0.0000     0.0000     0.0000     0.0000
  BDCO       0      0      0      0    41.5692 99999.0000     0.0000     0.0000
  READ       0      0      0      0     0.0000     0.0000     0.0000     0.0000
  CONV       2      0      0      0     0.0300     0.0000     0.0000     0.0000
  MINI       1      0 500000      0     0.0000     0.0000     0.0000     0.0000
 last rows of the LOG file:
 Iter=  1830  Move(A)=  0.014655 E(kJ/mol)=  -308677.2     Grad=   1.050711
 Iter=  1840  Move(A)=  0.006781 E(kJ/mol)=  -308679.8     Grad=  0.3149876
 Iter=  1850  Move(A)=  0.006795 E(kJ/mol)=  -308682.0     Grad=  0.5379291
 Iter=  1860  Move(A)=  0.000557 E(kJ/mol)=  -308682.3     Grad=  0.2615195
 Iter=  1870  Move(A)=  0.000002 E(kJ/mol)=  -308682.3     Grad=  0.2595331
                    Total Energy =  -308675.0625 kJ/mol
                         Stretch =    10237.7920 kJ/mol
                            Bend =     7214.5508 kJ/mol
                         Torsion =    57681.2422 kJ/mol
                Improper Torsion =     2272.0823 kJ/mol
                             VDW =   -39296.4414 kJ/mol
                   Electrostatic =  -167802.2500 kJ/mol
         Explicit Hydrogen Bonds =        0.0000 kJ/mol
                     Cross Terms =        0.0000 kJ/mol
                     Solvation =  -178982.0312 kJ/mol
  T.E. for cross-checking:   -308675.0625 kJ/mol
  Iterations =        1874  out of       500000
  Conf    1 E =-99999.000 (  0.260) kJ/mol
  Total number of structures processed =           1
 BatchMin: normal termination                           19-Jun-2007 20:12:14
 real    161m43.825s
 user    152m41.667s
 sys     8m37.178s
 MACHID file:
 SCHRODINGER:   /home/bin/schrodinger
 uname -a :     Linux hydra.smin.unisi.it 2.4.21-4.ELsmp 1 SMP Fri Oct 3 17:52:56
 EDT 2003 i686 i686 i386 GNU/Linux
 Machine name:  hydra
 IP address:    172 16 83 7
 Machine id:    244154412
 lmutil - Copyright (c) 1989-2004 by Macrovision Corporation. All rights
 reserved.
 The FLEXlm host ID of this machine is "000d60d5beac"
 OS:            LINUX 2.4.21-4.ELsmp
 Distribution:  Red Hat Linux 3.2.3-20
 CPU:           i686
 Processors:    2
 perl:          5.008
 glibc:         2.3.2
 Product:       macromodel-v86009-Linux-x86
 Product:       macromodel-v90016-Linux-x86
 Product:       macromodel-v91111-Linux-x86
 Product:       maestro-v65008-Linux-x86
 Product:       mmshare-v13007-Linux-x86
 Product:       mmshare-v14018-Linux-x86
 Product:       mmshare-v15112-Linux-x86