Block after " Adding QM/MM electrostatic....."

Luca bellu... at unisi.it
Sun Nov 4 09:44:54 UTC 2007
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Hi all,
when i run my MD i have strange behavior after 94 steps of MD.
It seems infinite loop in
" Adding QM/MM electrostatic potential to the Kohn-Sham potential.."
in SCF procedure (see output).
I tried some check but nothing to do.
I noted the similar behavior on GEOP_OPT with CG procedure(not
reported).
The minimization with LBFGS  is ok.
Follows input section and latest step
Thanks in advance.
Luca

&FORCE_EVAL
 METHOD QMMM
 &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &MGRID
      COMMENSURATE
      CUTOFF 300

    &QS
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      MAX_SCF 150
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
    &END SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC

 &END DFT

 &MM
   &FORCEFIELD
     PARM_FILE_NAME  ./par_amber2charmm.inp
     PARMTYPE   CHM
     EI_SCALE14 0.8333
     VDW_SCALE14 1.0
     &SPLINE
       UNIQUE_SPLINE T
       RCUT_NB  10.0
     &END SPLINE
   &END FORCEFIELD

   &POISSON
     &EWALD
       EWALD_TYPE NONE
       ALPHA 0.44
       GMAX   64
       O_SPLINE 6
     &END EWALD
     PERIODIC NONE
   &END POISSON

 &END MM

 &QMMM
    MM_POTENTIAL_FILE_NAME MM_POTENTIAL
    &CELL
     UNITS ANGSTROM
     ABC 12.0 12.0 18.0
     PERIODIC NONE
    &END CELL
    NOCOMPATIBILITY T
    E_COUPL GAUSS
    USE_GEEP_LIB 10

    &MM_KIND H
       RADIUS     0.44
    &END MM_KIND
    &MM_KIND HO
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND HS
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND HC
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND H1
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND H2
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND H3
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND HP
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND HA
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND H4
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND H5
        RADIUS    0.44
    &END MM_KIND
    &MM_KIND HW
        RADIUS    0.44
    &END MM_KIND

    &MM_KIND O
        RADIUS   0.73
    &END MM_KIND
    &MM_KIND O2
        RADIUS   0.73
    &END MM_KIND
    &MM_KIND OW
        RADIUS   0.73
    &END MM_KIND
    &MM_KIND OH
        RADIUS   0.73
    &END MM_KIND
    &MM_KIND OS
        RADIUS   0.73
    &END MM_KIND

    &MM_KIND CT
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CA
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND C
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CM
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CS
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CB
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CC
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CN
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CK
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CQ
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CW
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CV
         RADIUS   0.77
     &END MM_KIND
    &MM_KIND CR
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CX
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CY
         RADIUS   0.77
    &END MM_KIND
    &MM_KIND CD
         RADIUS   0.77
    &END MM_KIND

    &MM_KIND N
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND NA
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND NB
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND NC
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND N2
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND N3
         RADIUS  0.75
    &END MM_KIND
    &MM_KIND NS
         RADIUS  0.75
    &END MM_KIND

    &MM_KIND S
         RADIUS 1.02
    &END MM_KIND
    &MM_KIND SH
         RADIUS 1.02
    &END MM_KIND

    &QM_KIND C
        MM_INDEX  4631  4632  4635
        MM_INDEX  4636  4637  4638
        MM_INDEX  4639  4640  4641  4642  4643 4644
        MM_INDEX  1297
        MM_INDEX  4099  4104  4106
    &END QM_KIND

    &QM_KIND H
        MM_INDEX  4645 4646 4647 4648 4649 4650
        MM_INDEX  4651 4652 4653 4654 4655
        MM_INDEX  4656 4657 4658 4659 4660
        MM_INDEX  1301 1298 1299
        MM_INDEX  4105 4098 4107
    &END QM_KIND

    &QM_KIND O
        MM_INDEX  4633  4634
        MM_INDEX  1300
    &END QM_KIND

    &QM_KIND N
        MM_INDEX  4097 4103
    &END QM_KIND

    &LINK
      ALPHA 1.20
      LINK_TYPE IMOMM
      MM_INDEX  1295
      QM_INDEX  1297
    &END LINK

    &LINK
      ALPHA 1.20
      LINK_TYPE IMOMM
      MM_INDEX  4100
      QM_INDEX  4099
    &END LINK
  &END QMMM

  &SUBSYS

    &CELL
      ABC  64.000 64.0 57.000
      UNIT ANGSTROM
      PERIODIC NONE
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME   As_THI_T2.pdb
      COORDINATE PDB
      CONN_FILE_NAME     As.psf
      CONNECTIVITY PSF
    &END TOPOLOGY

    &KIND H
      BASIS_SET                   TZV2P-GTH  # DZVP-GTH   #
      POTENTIAL    GTH-BLYP-q1
    &END KIND

    &KIND
O
      BASIS_SET                   TZV2P-GTH  # DZVP-GTH   #
      POTENTIAL    GTH-BLYP-q6
    &END
KIND

    &KIND
C
      BASIS_SET                   TZV2P-GTH  # DZVP-GTH   #
      POTENTIAL    GTH-BLYP-q4
    &END
KIND

    &KIND
N
      BASIS_SET                   TZV2P-GTH  # DZVP-GTH   #
      POTENTIAL    GTH-BLYP-q5
    &END
KIND

    &KIND
S
      BASIS_SET                   TZV2P-GTH  # DZVP-GTH   #
      POTENTIAL    GTH-BLYP-q6
    &END KIND

    &COLVAR
      &DISTANCE
       ATOMS  4632 1300
      &END DISTANCE
    &END COLVAR

    &COLVAR
      &DISTANCE
       ATOMS  4634 4103
      &END DISTANCE
    &END COLVAR

    &COLVAR
      &DISTANCE
       ATOMS  1300 1301
      &END DISTANCE
    &END COLVAR

    &COLVAR
      &DISTANCE
       ATOMS  1300 4103
      &END DISTANCE
    &END COLVAR

   &END SUBSYS
 &END FORCE_EVAL

&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT        AS_THI_T2
  RUN_TYPE MD
  SAVE_MEM F
&END GLOBAL

&MOTION

  &GEO_OPT
    OPTIMIZER CG
    MAX_ITER          125
    RMS_DR            1.0E-02
    MAX_DR            1.0E-02
    RMS_FORCE      1.0E-02
    MAX_FORCE      1.0E-02
  &END GEO_OPT

  &MD
    ENSEMBLE NVE
    STEPS  1000
    TIMESTEP 0.20
    TEMPERATURE    20.0
    TEMP_TOL        1.0
    ANNEALING       1.0
  &END MD

  &PRINT
    &RESTART OFF
    &END
    &RESTART_HISTORY OFF
    &END

    &TRAJECTORY
      EACH 1
      FORMAT XMOL
    &END

    &VELOCITIES OFF
    &END
  &END PRINT

  &CONSTRAINT

#   &COLLECTIVE
#      COLVAR 1
#      INTERMOLECULAR T
#      TARGET    [angstrom] 1.46
#   &END COLLECTIVE

#   &COLLECTIVE
#      COLVAR 2
#      INTERMOLECULAR T
#      TARGET     [angstrom] 3.22
#   &END COLLECTIVE

#   &COLLECTIVE
#      COLVAR 3
#      INTERMOLECULAR T
#      TARGET     [angstrom] 2.34
#   &END COLLECTIVE

#   &COLLECTIVE
#      COLVAR 4
#      INTERMOLECULAR T
#      TARGET     [angstrom] 3.16
#   &END COLLECTIVE


     &FIXED_ATOMS
# Residues within 5 ang. to QM region are free to move,
# other residues are
# fixed
      LIST   1
      LIST   2
      LIST   3
      LIST   4
    ......
......


*******************************************************************************
 ENSEMBLE TYPE
=                                              nve
 STEP NUMBER
=                                               94
 TIME [FS]                    =
18.800000
 CONSERVED QNTY               =
-0.184128334053E+03

                                         INSTANTANEOUS        AVERAGES
 CPU [S]                      =
138.16                87.80
 {E-E0}/{k_b*N_at}            =          0.176474183833E+01
0.139196951545E+01
 POTENTIAL ENERGY[hartree]    =         -0.184159882198E+03
-0.184167340405E+03
 MM KINETIC ENERGY[hartree]   =          0.315481442922E-01
0.328358730418E-01
 QM KINETIC ENERGY[hartree]   =          0.397864210092E-02
0.434631302514E-02
 MM TEMPERATURE[K]            =
19.139               19.921
 QM TEMPERATURE[K]            =
18.613               20.333
 
*******************************************************************************


  Translating the system in order to center the QM fragment in the QM
box.
 QMMM| Information on the QM/MM Electrostatic Potential:
 QMMM| QM/MM Coupling computed collocating the Gaussian Potential
Functions.
 MM DIPOLE BERRY PHASE ( A.U.)|                   6.055006
4.833916   8.639664
 MM DIPOLE BERRY PHASE (Debye)|                  15.390288  12.286586
21.959832
 MM DIPOLE (NON BERRY PHASE) DERIVATIVE (A.U.)|  -0.000156
0.000728   0.000320


 DISTRIBUTION OF THE NEIGHBOR LISTS

  Process   Number of particle pairs   Number of matrix elements

        0                        112                       28351
        1                        107                       28856
        2                        149                       29242
        3                        143                       28990
        4                        105                       29968
        5                        100                       29953
        6                        146                       27725
        7                        140                       29319

      Sum                       1002                      232404


 DISTRIBUTION OF THE OVERLAP MATRIX

  Process    Number of matrix blocks   Number of matrix elements

        0                        112                       28351
        1                        107                       28856
        2                        149                       29242
        3                        143                       28990
        4                        105                       29968
        5                        100                       29953
        6                        146                       27725
        7                        140                       29319

      Sum                       1002                      232404

       of                       1035 ( 96.8 % occupation)

  Number of electrons:               116
  Number of occupied orbitals:        58
  Number of orbital functions:       678

  Number of independent orbital functions:       678

  Extrapolation method: PS Nth order


 SCF WAVEFUNCTION OPTIMIZATION

  Step  Update method              Time         Convergence
Total energy
 
-----------------------------------------------------------------------------

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     1  Mixing/Diag.   0.40E+00    3.30        0.0011843927
-148.2380772731

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     2  Mixing/Diag.   0.40E+00    4.32        0.0007784460
-148.2380772937

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     3  DIIS/Diag.     0.89E-05    4.28        0.0004309770
-148.2380773033

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     4  DIIS/Diag.     0.24E-04    4.31        0.0003538427
-148.2380773182

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     5  DIIS/Diag.     0.48E-05    4.31        0.0001920630
-148.2380773201

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     6  DIIS/Diag.     0.73E-05    4.30        0.0000690038
-148.2380773203

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     7  DIIS/Diag.     0.28E-05    4.31        0.0000307216
-148.2380773202

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     8  DIIS/Diag.     0.24E-05    4.30        0.0000463294
-148.2380773204

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
     9  DIIS/Diag.     0.40E-05    4.29        0.0000398251
-148.2380773200

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
    10  DIIS/Diag.     0.40E-05    4.36        0.0000346356
-148.2380773204

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
    11  DIIS/Diag.     0.15E-05    4.33        0.0000183436
-148.2380773204

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
    12  DIIS/Diag.     0.37E-06    4.31        0.0000119746
-148.2380773205

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
    13  DIIS/Diag.     0.21E-06    4.33        0.0000075848
-148.2380773205

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
    14  DIIS/Diag.     0.71E-06    4.30        0.0000112294
-148.2380773205

  Total electronic density (r-space):       -116.0000001201
-0.0000001201
  Total core charge density (r-space):       115.9999999999
-0.0000000001
  Total charge density (r-space):
-0.0000001202
  Total charge density (g-space):
-0.0000001202
  Adding QM/MM electrostatic potential to the Kohn-Sham potential..
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