| Hi, 
    I am trying to run a qmmm dft dynamics and it is finished. But when I checked the .out file I found “**********” about  dft energy gradients.part of the .out file is here.
 
 
 
  ======================== echo of input deck ======================== start Li4Wmemory 5000 mb
 permanent_dir /tmp/perm
 scratch_dir /tmp/data
 print medium
 ECHO
 
 
  charge 1prepare
 source Li4W.pdb
 new_top new_seq
 new_rst
 modify segment 1  quantum
 modify segment 2  quantum
 modify segment 3  quantum
 modify segment 4  quantum
 modify segment 5  quantum
 center
 orient
 solvate box 3.0
 update lists
 ignore
 write Li4W_qmmm.pdb
 write Li4W_qmmm.rst
 end
 task prepare
 
 
  mdsystem Li4W_qmmm
 step 0.001 equil 20000 data 10000
 cutoff 0.9
 mwm 3000
 isotherm
 isobar
 
 
   print step 10 stat 100print step 10 stat 100
 update pairs 10
 record rest 100
 record prop 100 sync 10 times 0
 record coord 100
 profile
 load pairs 10 size 0.75
 test 10
 end
 
 
  basisLi library "6-31G"
 O library "6-31G"
 H library "6-31G"
 end
 dft
 xc b3lyp
 mult 1
 direct
 iterations 600
 print medium
 end
 
 
  qmmmregion    qm solvent
 maxiter   25    3000
 ncycles   50
 density   espfit
 xyz foo
 link_atoms hydrogen
 end
 
 
  task qmmm dft energy...........task qmmm dft optimize
 task qmmm dft dynamics
 
 
 
                            NWChem DFT Gradient Module--------------------------
 
 
 
 
  charge          =   1.00wavefunction    = closed shell
 
 
 
 
                         DFT ENERGY GRADIENTS
 
    atom               coordinates                        gradientx          y          z           x          y          z
 1 Li     -4.475640  -8.284437   5.230146    0.020383  -0.008359  -0.000110
 2 O      -3.967871  -1.228513  -8.847790   -0.006356   0.001474   0.000454
 3 H     ********** **********  18.456001    0.000000   0.000000   0.000000
 4 H     110.878117 653.045873 **********    0.000000   0.000000   0.000000
 5 O      -0.955485  63.404394  41.959452   -0.054171  -0.046236  -0.046649
 6 H     ********** ********** **********    0.000000   0.000000   0.000000
 7 H       1.158792  65.209798  43.780103    0.054168   0.046242   0.046656
 8 O       1.853687  -3.822455 -15.868814    0.065222   0.017756  -0.049402
 9 H       1.601139  -3.325501 -13.972917   -0.027496   0.003151   0.065014
 10 H       3.173129  -3.358243 -16.976428   -0.042934  -0.020353  -0.001204
 11 O      -2.486859  -1.646881 -19.571390   -0.018765   0.019700  -0.019822
 12 H      -1.113905  -2.940998 -18.930303    0.032108  -0.049201   0.003566
 13 H      -2.368873   0.061577 -18.651385   -0.003497   0.033988   0.031490
 
 
                 ----------------------------------------................|  Time  |  1-e(secs)   |  2-e(secs)   |
 ----------------------------------------
 |  CPU   |       0.04   |       0.03   |
 ----------------------------------------
 |  WALL  |       0.05   |       0.03   |
 ----------------------------------------
 Bq nuclear interaction energy =  0.121898254914254
 Total number of active Bq charges                     0
 frozen_density,esp T T
 disabling frozen_density,esp due to active qm atoms
 
 Any suggestion is appreciated. Thanks.
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