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 Li4W
memory 5000 mb
permanent_dir /tmp/perm
scratch_dir /tmp/data
print medium
ECHO
charge 1
prepare
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
md
system Li4W_qmmm
step 0.001 equil 20000 data 10000
cutoff 0.9
mwm 3000
isotherm
isobar
print step 10 stat 100
print 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
basis
Li library "6-31G"
O library "6-31G"
H library "6-31G"
end
dft
xc b3lyp
mult 1
direct
iterations 600
print medium
end
qmmm
region 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 = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x 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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