possible FAILURE:  check mdout.lig.min.dif
/cygdrive/c/Users/Xiongwu/programs/home/Xiongwu/ambers/amber12/test/sander_pbsa_ligand
3292c3292
<   NB-update: atom-based nb list   750454
>   NB-update: atom-based nb list   750719
### Maximum absolute error in matching lines = 2.65e+02 at line 3292 field 5
### Maximum relative error in matching lines = 3.53e-04 at line 3292 field 5
---------------------------------------
possible FAILURE:  check ntpverlet.pmemd.dif
/cygdrive/c/Users/Xiongwu/programs/home/Xiongwu/ambers/amber12/test/amoeba_wat2
31,218d30
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =     843 NTYPES =       1 NBONH =       0 MBONA  =       0
<  NTHETH =       0 MTHETA =       0 NPHIH =       0 MPHIA  =       0
<  NHPARM =       0 NPARM  =       0 NNB   =     843 NRES   =     281
<  NBONA  =       0 NTHETA =       0 NPHIA =       0 NUMBND =       0
<  NUMANG =       0 NPTRA  =       0 NATYP =       1 NPHB   =       0
<  IFBOX  =       1 NMXRS  =       0 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: RECTILINEAR
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< octahedral waterbox
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =    1000
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       1, ntb     =       2, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
<      scnb    =   2.00000, scee    =   1.20000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        10, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.00100, vlimit  =  10.00000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.00000, tempi   = 300.00000, gamma_ln=   5.00000
< Pressure regulation:
<      ntp     =       1
<      pres0   =   1.00000, comp    =  44.60000, taup    =   2.00000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   22.206   Box Y =   22.206   Box Z =   22.206
<      Alpha =  109.471   Beta  =  109.471   Gamma =  109.471
<      NFFT1 =   30       NFFT2 =   30       NFFT3 =   30
<      Cutoff=    8.000   Tol   =0.445E-7
<      Ewald Coefficient =  0.45000
<      Interpolation order =    5
<      Setting ifbox to 3 for non-orthogonal unit cell
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< octahedral waterbox
<  begin time read from input coords =   110.010 ps
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000.0 points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        1   TIME(PS) =     110.011  TEMP(K) =   299.43  PRESS =  1522.0
<  Etot   =     -1761.7073  EKtot   =       752.4065  EPtot      =     -2514.1137
<  BOND   =       222.4414  ANGLE   =       115.1251  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1249.6114
<  EELEC  =     -2877.1987  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       752.4065  VIRIAL  =       943.5259  VOLUME     =      8429.2808
<  EPOLZ  =     -1224.0929
<  Dipole convergence: rms =  0.895E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =        2   TIME(PS) =     110.012  TEMP(K) =   299.34  PRESS =  1695.5
<  Etot   =     -1750.9359  EKtot   =       752.1925  EPtot      =     -2503.1284
<  BOND   =       225.4712  ANGLE   =       120.4741  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1245.6154
<  EELEC  =     -2872.7491  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       752.1925  VIRIAL  =       879.0647  VOLUME     =      8429.5757
<  EPOLZ  =     -1221.9400
<  Dipole convergence: rms =  0.893E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =        3   TIME(PS) =     110.013  TEMP(K) =   299.96  PRESS =  1309.2
<  Etot   =     -1743.1700  EKtot   =       753.7476  EPtot      =     -2496.9175
<  BOND   =       228.3024  ANGLE   =       124.3632  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1242.4462
<  EELEC  =     -2870.7261  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       753.7476  VIRIAL  =      1024.6261  VOLUME     =      8429.9042
<  EPOLZ  =     -1221.3033
<  Dipole convergence: rms =  0.892E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =     110.014  TEMP(K) =   302.43  PRESS =   572.2
<  Etot   =     -1735.0787  EKtot   =       759.9523  EPtot      =     -2495.0310
<  BOND   =       231.9125  ANGLE   =       125.7187  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1240.3573
<  EELEC  =     -2871.2305  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       759.9523  VIRIAL  =      1308.8509  VOLUME     =      8430.1578
<  EPOLZ  =     -1221.7890
<  Dipole convergence: rms =  0.893E-2 iters =   4.00
<                                                     Density    =         0.9969
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =     110.015  TEMP(K) =   304.28  PRESS =  -527.8
<  Etot   =     -1726.0822  EKtot   =       764.5856  EPtot      =     -2490.6678
<  BOND   =       241.6091  ANGLE   =       124.8877  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1240.8706
<  EELEC  =     -2874.4299  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       764.5856  VIRIAL  =      1723.8598  VOLUME     =      8430.2686
<  EPOLZ  =     -1223.6053
<  Dipole convergence: rms =  0.893E-2 iters =   4.00
<                                                     Density    =         0.9969
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =     110.016  TEMP(K) =   307.23  PRESS = -1492.6
<  Etot   =     -1718.6622  EKtot   =       772.0212  EPtot      =     -2490.6834
<  BOND   =       247.7631  ANGLE   =       123.0184  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1243.1183
<  EELEC  =     -2878.8452  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       772.0212  VIRIAL  =      2094.5417  VOLUME     =      8430.1661
<  EPOLZ  =     -1225.7380
<  Dipole convergence: rms =  0.892E-2 iters =   4.00
<                                                     Density    =         0.9969
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =     110.017  TEMP(K) =   310.64  PRESS = -1712.0
<  Etot   =     -1711.3277  EKtot   =       780.5712  EPtot      =     -2491.8989
<  BOND   =       249.5331  ANGLE   =       120.8853  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1245.8335
<  EELEC  =     -2881.4685  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       780.5712  VIRIAL  =      2192.5630  VOLUME     =      8429.8765
<  EPOLZ  =     -1226.6823
<  Dipole convergence: rms =  0.891E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =     110.018  TEMP(K) =   313.91  PRESS = -1016.7
<  Etot   =     -1700.3065  EKtot   =       788.7995  EPtot      =     -2489.1060
<  BOND   =       251.9857  ANGLE   =       117.8698  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1247.7494
<  EELEC  =     -2881.0009  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       788.7995  VIRIAL  =      1952.5749  VOLUME     =      8429.5443
<  EPOLZ  =     -1225.7099
<  Dipole convergence: rms =  0.891E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =     110.019  TEMP(K) =   317.70  PRESS =   107.0
<  Etot   =     -1689.9192  EKtot   =       798.3126  EPtot      =     -2488.2319
<  BOND   =       249.8503  ANGLE   =       114.4149  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1248.3277
<  EELEC  =     -2877.5914  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       798.3126  VIRIAL  =      1557.1807  VOLUME     =      8429.3470
<  EPOLZ  =     -1223.2333
<  Dipole convergence: rms =  0.890E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =     110.020  TEMP(K) =   321.11  PRESS =  1114.7
<  Etot   =     -1685.6908  EKtot   =       806.8775  EPtot      =     -2492.5683
<  BOND   =       242.3646  ANGLE   =       110.2555  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1247.1387
<  EELEC  =     -2872.1645  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       806.8775  VIRIAL  =      1202.6668  VOLUME     =      8429.3676
<  EPOLZ  =     -1220.1626
<  Dipole convergence: rms =  0.887E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      10 S T E P S
<  NSTEP =       10   TIME(PS) =     110.020  TEMP(K) =   307.60  PRESS =   157.1
<  Etot   =     -1722.2881  EKtot   =       772.9466  EPtot      =     -2495.2347
<  BOND   =       239.1233  ANGLE   =       119.7013  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =      1245.1069
<  EELEC  =     -2875.7405  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =       772.9466  VIRIAL  =      1487.9454  VOLUME     =      8429.7489
<  EPOLZ  =     -1223.4257
<  Dipole convergence: rms =  0.892E-2 iters =   4.00
<                                                     Density    =         0.9970
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       10   TIME(PS) =     110.020  TEMP(K) =     7.51  PRESS =  1212.9
<  Etot   =        24.4790  EKtot   =        18.8813  EPtot      =         7.5366
<  BOND   =        10.5544  ANGLE   =         4.8919  DIHED      =         0.
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         3.0676
<  EELEC  =         3.8028  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =        18.8813  VIRIAL  =       462.1717  VOLUME     =         0.3535
<  EPOLZ  =         2.0426
<  Dipole convergence: rms =  0.203E-4 iters =   0.
<                                                     Density    =         0.
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check mdout.amoeba_gb1.pmemd.dif
/cygdrive/c/Users/Xiongwu/programs/home/Xiongwu/ambers/amber12/test/amoeba_gb1
31,187d30
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    9555 NTYPES =       1 NBONH =       0 MBONA  =       0
<  NTHETH =       0 MTHETA =       0 NPHIH =       0 MPHIA  =       0
<  NHPARM =       0 NPARM  =       0 NNB   =   15910 NRES   =    2956
<  NBONA  =       0 NTHETA =       0 NPHIA =       0 NUMBND =       0
<  NUMANG =       0 NPTRA  =       0 NATYP =       1 NPHB   =       0
<  IFBOX  =       1 NMXRS  =       0 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: RECTILINEAR
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< protein G, fragment B1
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =   10000
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       1, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
<      scnb    =   2.00000, scee    =   1.20000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        10, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.00100, vlimit  =  10.00000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   40.450   Box Y =   49.394   Box Z =   47.791
<      Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
<      NFFT1 =   72       NFFT2 =   72       NFFT3 =   72
<      Cutoff=    8.000   Tol   =0.445E-7
<      Ewald Coefficient =  0.45000
<      Interpolation order =    5
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< protein G, fragment B1
<  begin time read from input coords =    19.530 ps
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000.0 points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        1   TIME(PS) =      19.531  TEMP(K) =   301.34  PRESS =     0.
<  Etot   =    -19600.0373  EKtot   =      8581.6435  EPtot      =    -28181.6808
<  BOND   =      2769.4858  ANGLE   =      1860.1922  DIHED      =         1.6084
<  1-4 NB =       458.7986  1-4 EEL =         0.  VDWAALS    =     12939.2955
<  EELEC  =    -33004.4673  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13206.5940
<  Dipole convergence: rms =  0.756E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        2   TIME(PS) =      19.532  TEMP(K) =   303.24  PRESS =     0.
<  Etot   =    -19608.9534  EKtot   =      8635.8822  EPtot      =    -28244.8356
<  BOND   =      2713.4868  ANGLE   =      1869.2908  DIHED      =         1.8476
<  1-4 NB =       459.5001  1-4 EEL =         0.  VDWAALS    =     12937.2516
<  EELEC  =    -33016.3368  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13209.8755
<  Dipole convergence: rms =  0.753E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        3   TIME(PS) =      19.533  TEMP(K) =   303.67  PRESS =     0.
<  Etot   =    -19609.3742  EKtot   =      8647.9321  EPtot      =    -28257.3063
<  BOND   =      2718.2309  ANGLE   =      1870.6077  DIHED      =         2.1881
<  1-4 NB =       460.4874  1-4 EEL =         0.  VDWAALS    =     12943.0591
<  EELEC  =    -33034.1676  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13217.7119
<  Dipole convergence: rms =  0.749E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =      19.534  TEMP(K) =   302.23  PRESS =     0.
<  Etot   =    -19601.3364  EKtot   =      8607.1535  EPtot      =    -28208.4899
<  BOND   =      2787.0285  ANGLE   =      1867.6805  DIHED      =         2.5480
<  1-4 NB =       461.6975  1-4 EEL =         0.  VDWAALS    =     12956.3704
<  EELEC  =    -33055.2883  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13228.5266
<  Dipole convergence: rms =  0.746E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =      19.535  TEMP(K) =   301.98  PRESS =     0.
<  Etot   =    -19601.0594  EKtot   =      8599.8853  EPtot      =    -28200.9447
<  BOND   =      2816.8883  ANGLE   =      1858.7151  DIHED      =         2.8715
<  1-4 NB =       463.0206  1-4 EEL =         0.  VDWAALS    =     12973.3654
<  EELEC  =    -33076.1590  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13239.6465
<  Dipole convergence: rms =  0.743E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =      19.536  TEMP(K) =   303.33  PRESS =     0.
<  Etot   =    -19604.0260  EKtot   =      8638.4573  EPtot      =    -28242.4833
<  BOND   =      2793.9039  ANGLE   =      1843.6237  DIHED      =         3.1396
<  1-4 NB =       464.3190  1-4 EEL =         0.  VDWAALS    =     12988.7954
<  EELEC  =    -33089.9111  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13246.3537
<  Dipole convergence: rms =  0.741E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =      19.537  TEMP(K) =   304.55  PRESS =     0.
<  Etot   =    -19607.0326  EKtot   =      8673.0643  EPtot      =    -28280.0970
<  BOND   =      2757.9740  ANGLE   =      1828.3559  DIHED      =         3.3545
<  1-4 NB =       465.4397  1-4 EEL =         0.  VDWAALS    =     12998.0531
<  EELEC  =    -33088.8928  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13244.3813
<  Dipole convergence: rms =  0.739E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =      19.538  TEMP(K) =   304.12  PRESS =     0.
<  Etot   =    -19606.7012  EKtot   =      8660.7370  EPtot      =    -28267.4383
<  BOND   =      2747.2977  ANGLE   =      1821.8654  DIHED      =         3.5099
<  1-4 NB =       466.2341  1-4 EEL =         0.  VDWAALS    =     12998.1694
<  EELEC  =    -33070.7025  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13233.8123
<  Dipole convergence: rms =  0.738E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =      19.539  TEMP(K) =   302.37  PRESS =     0.
<  Etot   =    -19602.6161  EKtot   =      8611.1064  EPtot      =    -28213.7225
<  BOND   =      2760.8157  ANGLE   =      1826.7052  DIHED      =         3.5830
<  1-4 NB =       466.5747  1-4 EEL =         0.  VDWAALS    =     12989.0035
<  EELEC  =    -33041.0860  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13219.3186
<  Dipole convergence: rms =  0.738E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =      19.540  TEMP(K) =   301.59  PRESS =     0.
<  Etot   =    -19599.8099  EKtot   =      8588.8978  EPtot      =    -28188.7077
<  BOND   =      2749.8402  ANGLE   =      1834.2521  DIHED      =         3.5378
<  1-4 NB =       466.4434  1-4 EEL =         0.  VDWAALS    =     12974.2927
<  EELEC  =    -33010.5299  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13206.5440
<  Dipole convergence: rms =  0.738E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      10 S T E P S
<  NSTEP =       10   TIME(PS) =      19.540  TEMP(K) =   302.84  PRESS =     0.
<  Etot   =    -19604.0946  EKtot   =      8624.4760  EPtot      =    -28228.5706
<  BOND   =      2761.4952  ANGLE   =      1848.1289  DIHED      =         2.8188
<  1-4 NB =       463.2515  1-4 EEL =         0.  VDWAALS    =     12969.7656
<  EELEC  =    -33048.7541  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =    -13225.2765
<  Dipole convergence: rms =  0.744E-2 iters =   5.00
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       10   TIME(PS) =      19.540  TEMP(K) =     1.04  PRESS =     0.
<  Etot   =         3.4748  EKtot   =        29.5557  EPtot      =        32.5947
<  BOND   =        30.5964  ANGLE   =        18.2909  DIHED      =         0.6965
<  1-4 NB =         2.8296  1-4 EEL =         0.  VDWAALS    =        22.9148
<  EELEC  =        30.5374  EHBOND  =         0.  RESTRAINT  =         0.
<  EPOLZ  =        14.5911
<  Dipole convergence: rms =  0.625E-4 iters =   0.
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
