CCL: Errors for QMMM in GAMESS(QUANPOL)



 Sent to CCL by: "Jim Kress" [jimkress35*gmail.com]
 Why do you have MAXIT=10?  That is far too small a value.  It is no wonder
 the SCF did not converge.
 Change MAXIT to 50 or whatever number you need to get convergence.
 Jim
 -----Original Message-----
 > From: owner-chemistry+jimkress35==gmail.com:ccl.net
 [mailto:owner-chemistry+jimkress35==gmail.com:ccl.net] On
 Behalf Of SM
 Bargeen Alam Turzo smbargeen.turzo.2016+*+owu.edu
 Sent: Monday, December 11, 2017 11:51 AM
 To: Kress, Jim  <jimkress35:gmail.com>
 Subject: CCL: Errors for QMMM in GAMESS(QUANPOL)
 Sent to CCL by: "SM Bargeen Alam Turzo"
 [smbargeen.turzo.2016]_[owu.edu] Hi,
 I am new to GAMESS and I am trying to optimize two residues in QM/MM using
 QUANPOL in GAMESS. I have selected one residue(GLY) in QM part and the
 other(ILE) in MM part, however my calculation is failing and I am getting
 this error " NO GRADIENT, SCF DID NOT CONVERGE" consistently.
 Below the dashed line are inputs for GAMESS, I have selected for this
 calculation
 ----------------------------------------------------------------------------
 -------------------------------------------
 ! GLY_ILE With Gly as the QM PART
  $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=10 MULT=1 $END  $BASIS GBASIS=N31
 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END  $SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END
 $STATPT OPTTOL=1e-05 NSTEP=10 $END  $SYSTEM TIMLIM=997920 MWORDS=125000
 MEMDDI=125000 $END  $QUANPO LJQMMM=1 NSTEP=10 JOUT=10 KOUT=10 ITYPWAT=500
          NFFTYP=20000 NFFFILE=2 MXFFAT=50000
          TOPFILE= '/Users/smturzo/Desktop/fold/top_all36_prot.rtf'
          PARFILE= '/Users/smturzo/Desktop/fold/par_all36_prot.prm'
  $END
  $DATA
 Title
 C1
 N  7   -73.940 -21.914  63.348
 C  6   -73.047 -23.060  63.411
 C  6   -71.865 -22.880  62.476
 O  8   -71.905 -22.023  61.596
 H  1   -72.715 -23.168  64.316
 H  1   -73.527 -23.864  63.156
 HX 1   -70.820 -23.680  62.645
  $END
  $FFPDB
 ATOM      1  N   GLY A  53     -73.940 -21.914  63.348  1.00 77.98
 N
 ATOM      2  CA  GLY A  53     -73.047 -23.060  63.411  1.00 77.62
 C
 ATOM      3  C   GLY A  53     -71.865 -22.880  62.476  1.00 76.19
 C
 ATOM      4  O   GLY A  53     -71.905 -22.023  61.596  1.00 75.83
 O
 ATOM      7  H   GLY A  53     -74.152 -21.704  62.383  1.00 77.98
 H
 ATOM      5  HA2 GLY A  53     -72.715 -23.168  64.316  1.00 93.14
 H
 ATOM      6  HA3 GLY A  53     -73.527 -23.864  63.156  1.00 93.14
 H
 ATOM      7  N   ILE A  54     -70.820 -23.680  62.645  1.00 74.33
 N
 ATOM      8  CA  ILE A  54     -69.598 -23.557  61.853  1.00 71.59
 C
 ATOM      9  C   ILE A  54     -69.660 -24.585  60.725  1.00 69.42
 C
 ATOM     10  O   ILE A  54     -69.793 -25.781  61.009  1.00 72.38
 O
 ATOM     11  CB  ILE A  54     -68.343 -23.757  62.715  1.00 70.24
 C
 ATOM     12  CG1 ILE A  54     -68.302 -22.679  63.806  1.00 68.68
 C
 ATOM     13  CG2 ILE A  54     -67.082 -23.738  61.838  1.00 69.21
 C
 ATOM     14  CD1 ILE A  54     -66.984 -22.546  64.537  1.00 67.02
 C
 ATOM     15  H   ILE A  54     -70.793 -24.316  63.223  1.00 89.19
 H
 ATOM     16  HA  ILE A  54     -69.559 -22.672  61.459  1.00 85.91
 H
 ATOM     17  HB  ILE A  54     -68.403 -24.625  63.145  1.00 84.29
 H
 ATOM     18 HG12 ILE A  54     -68.496 -21.821  63.397  1.00 82.42
 H
 ATOM     19 HG13 ILE A  54     -68.982 -22.884  64.467  1.00 82.42
 H
 ATOM     20 HG21 ILE A  54     -66.303 -23.866  62.402  1.00 83.05
 H
 ATOM     21 HG22 ILE A  54     -67.140 -24.455  61.186  1.00 83.05
 H
 ATOM     22 HG23 ILE A  54     -67.026 -22.882  61.385  1.00 83.05
 H
 ATOM     23 HD11 ILE A  54     -67.061 -21.843  65.201  1.00 80.42
 H
 ATOM     24 HD12 ILE A  54     -66.777 -23.389  64.970  1.00 80.42
 H
 ATOM     25 HD13 ILE A  54     -66.290 -22.323  63.898  1.00 80.42
 H
  $END
 ----------------------------------------------------------------------------
 -------------------------------------------
 Error from output file below this line
 ----------------------------------------------------------------------------
 -------------------------------------------
           --------------------------
                  RHF SCF CALCULATION
           --------------------------
      DENSITY MATRIX CONV=  2.00E-05
  DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=F,  DIRTHR=  0.00E+00 NITDIR=10
 NONZERO     BLOCKS
  ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
 INTEGRALS    SKIPPED
    1  0  0     -204.6093928614  -204.6093928614   0.974119062   0.000000000
 3840849       4591
    2  1  0     -204.0315387403     0.5778541211   1.453863915   0.271164962
 3845337       4645
    3  2  0     -201.0079738094     3.0235649309   3.424406550   0.529332320
 3844532       4613
    4  3  0     -190.5681527818    10.4398210276   4.413679269   0.817651875
 3845979       4618
    5  0  0     -152.8392204384    37.7289323434   4.187779153   1.582005329
 3847701       4556
           ---------------START SECOND ORDER SCF---------------
    6  1  0     -205.5232543417   -52.6840339033   0.574058761   0.165257435
 3842246       4669
    7  2  0     -205.6986574985    -0.1754031568   0.281033895   0.151449524
 3846402       4582
    8  3  0     -206.0121596151    -0.3135021166   0.227352673   0.097533123
 3845841       4594
    9  4  0     -206.0477344691    -0.0355748540   0.385335242   0.093198904
 3843374       4644
   10  5  0     -206.1895925714    -0.1418581023   0.295811821   0.035760975
 3844689       4630
  SCF IS UNCONVERGED, TOO MANY ITERATIONS
      TIME TO FORM FOCK OPERATORS=       2.1 SECONDS (       0.2 SEC/ITER)
      FOCK TIME ON FIRST ITERATION=       0.2, LAST ITERATION=       0.2
      TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
  FINAL RHF ENERGY IS        0.0000000000 AFTER  10 ITERATIONS
  FINAL ENERGY INCLUDES QUANPOL FORCE FIELD TERMS:
  BOND STRETCH     ENERGY =                  0.1221684194
  BOND ANGLE BEND  ENERGY =                  0.0024525871
  STRETCH BEND     ENERGY =                  0.0000000000
  DIHEDRAL ROT     ENERGY =                  0.0081316269
  DIHEDRAL BEND    ENERGY =                  0.0000000172
  CMAP             ENERGY =                  0.0000000000
  WAGGING          ENERGY =                  0.0000000000
  UMBRELLA BIAS    ENERGY =                  0.0000000000
  LJ REPULSION     ENERGY =                  0.0230861550
  LJ DISPERSION    ENERGY =                 -0.0182148604
  CHARGE           ENERGY =                 -0.0094734664
  INDUCED DIPOLE   ENERGY =                  0.0000000000
  SPHSOL           ENERGY =                  0.0000000000
  FIXSOL           ENERGY =                  0.0000000000
  QM CENTER        ENERGY =                  0.0000000000
  SPHERE           ENERGY =                  0.0000000000
  AND QM-MM INTERACTION ENERGY (NOT SHOWN).
  ...... END OF RHF CALCULATION ......
  STEP CPU TIME =     2.08 TOTAL CPU TIME =       16.5 (    0.3 MIN)
  TOTAL WALL CLOCK TIME=       18.6 SECONDS, CPU UTILIZATION IS  88.77%
  NO GRADIENT, SCF DID NOT CONVERGE
  EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Dec 11 11:30:10 2017
            2531141772  WORDS OF DYNAMIC MEMORY USED
  STEP CPU TIME =     0.37 TOTAL CPU TIME =       16.9 (    0.3 MIN)
  TOTAL WALL CLOCK TIME=       19.0 SECONDS, CPU UTILIZATION IS  88.99%
  DDI Process 0: error code 911
  ddikick.x: application process 0 quit unexpectedly.
  ddikick.x: Fatal error detected.
  The error is most likely to be in the application, so check for  input
 errors, disk space, memory needs, application bugs, etc.
  ddikick.x will now clean up all processes, and exit...
  DDI Process 1: terminated upon request.
  ddikick.x: Sending kill signal to DDI processes.
  ddikick.x: Execution terminated due to error(s).
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