dft energy gradients error in qm/mm dft dynamics

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Posts 8
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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Posts 8
I have changed my .nw and "**********" disappeared . But another error is produced.
Here is the error.

failed qmmm_energy_gradient 0
qmmm_main                       failed qmmm_energy_gradient        0
...

This error has not yet been assigned to a category
qmmm_main                       failed qmmm_energy_gradient        0
...

For further details see manual section: No section for this category                                                                                                              
12:12:qmmm_main failed qmmm_energy_gradient:: 0
(rank:12 hostname:node2 pid:16008):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
...

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


Last System Error Message from Task 0:: Inappropriate ioctl for device
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 2:: Numerical result out of range
Last System Error Message from Task 3:: Numerical result out of range
Last System Error Message from Task 4:: Numerical result out of range
Last System Error Message from Task 5:: Numerical result out of range
Last System Error Message from Task 6:: Numerical result out of range
Last System Error Message from Task 7:: Numerical result out of range
Last System Error Message from Task 8:: Numerical result out of range
Last System Error Message from Task 9:: Numerical result out of range
Last System Error Message from Task 10:: Numerical result out of range
Last System Error Message from Task 11:: Numerical result out of range
Last System Error Message from Task 12:: Numerical result out of range
Last System Error Message from Task 13:: Numerical result out of range
Last System Error Message from Task 14:: Numerical result out of range
Last System Error Message from Task 15:: Numerical result out of range
Last System Error Message from Task 16:: Numerical result out of range
Last System Error Message from Task 17:: Numerical result out of range
Last System Error Message from Task 18:: Numerical result out of range
Last System Error Message from Task 19:: Numerical result out of range
Last System Error Message from Task 20:: Numerical result out of range
Last System Error Message from Task 21:: Numerical result out of range
Last System Error Message from Task 22:: Numerical result out of range
Last System Error Message from Task 23:: Numerical result out of range
...

mpirun has exited due to process rank 21 with PID 16017 on
node node2 exiting without calling "finalize". This may
have caused other processes in the application to beterminated by signals sent by mpirun (as reported here).


[node2:15995] 19 more processes have sent help message help-mpi-api.txt / mpi-abort
[node2:15995] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

Could someone give me some suggestions? Each advice will be highly appreciated.


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