Hi...
I'm using NWChem-6.6 and I have applied all 20 patch in order as they appeared. Then, I done a simple b3lyp optimization for tartaric acid and this is what I got
INPUT FILE:
echo
start molecule
title "Tartaric Acid"
charge 0
geometry units angstroms print xyz autosym
O -2.62014 -0.94784 0.24280
C -2.46312 0.24289 0.00934
C -1.15883 0.84386 -0.49410
C -0.01246 0.26157 0.34196
C 1.29193 0.86272 -0.16104
O 1.44858 2.05331 -0.39548
O 2.25658 -0.07054 -0.34014
H 1.85536 -0.95279 -0.13882
O 0.12523 -1.16790 0.20133
H -0.75972 -1.56248 0.38148
H -0.10589 0.49775 1.40729
O -1.29640 2.27336 -0.35357
H -0.41151 2.66785 -0.53421
H -1.06561 0.60754 -1.55942
O -3.42756 1.17628 0.18891
H -3.02624 2.05849 -0.01236
end
basis
* library 6-31G*
end
dft
xc b3lyp
mult 1
end
task dft optimize
OUTPUT FILE:
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 94.38 94384542
Stack Space remaining (MW): 123.37 123366596
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -607.3859414149 -1.18D+03 5.59D-05 4.26D-05 577.7
d= 0,ls=0.0 2 NaN NaN 2.53D-03 582.7
d= 0,ls=0.0 3 -607.3759831778 NaN 2.82D-03 587.3
d= 0,ls=0.0,diis 4 -607.3844754988 -8.49D-03 5.73D-04 1.27D-02 592.1
d= 0,ls=0.0,diis 5 -607.3859506493 -1.48D-03 1.31D-05 1.71D-06 597.0
d= 0,ls=0.0,diis 6 -607.3859504144 2.35D-07 7.78D-06 4.98D-06 602.3
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.722163 3.965332 -0.096206 -0.000242 0.000026 NaN
2 C -0.446187 3.626429 -0.151085 0.000184 0.000036 NaN
3 C 0.710903 1.039053 -0.747258 -0.000400 0.000557 -0.000091
4 C -0.710903 -1.039053 0.747258 0.000400 -0.000557 0.000091
5 C 0.446187 -3.626429 0.151085 NaN NaN NaN
6 O 2.722163 -3.965332 0.096206 NaN NaN NaN
7 O -1.211068 -5.462902 -0.290552 -0.000279 -0.000203 0.000299
8 H -2.895660 -4.683507 -0.283496 0.000333 -0.000066 -0.000046
9 O -3.301454 -1.143834 0.124106 0.000086 0.000459 0.000076
10 H -3.915921 0.608361 0.051944 -0.000107 -0.000061 -0.000155
11 H -0.420588 -0.683736 2.779197 -0.000385 0.000178 -0.000100
12 O 3.301454 1.143834 -0.124106 -0.000086 -0.000459 -0.000076
13 H 3.915921 -0.608361 -0.051944 0.000107 0.000061 0.000155
14 H 0.420588 0.683736 -2.779197 0.000385 -0.000178 0.000100
15 O 1.211068 5.462902 0.290552 0.000279 0.000203 -0.000299
16 H 2.895660 4.683507 0.283496 -0.000333 0.000066 0.000046
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 4.04 |
----------------------------------------
| WALL | 0.05 | 4.13 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -607.38596631 -2.4D-05 NaN NaN 0.00724 0.01978 1358.3
AT THE END OUTPUT FILE SHOW:
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21802 NaN
2 Stretch 2 3 1.53268 NaN
3 Stretch 2 15 1.32972 NaN
4 Stretch 3 4 1.54947 NaN
5 Stretch 3 12 1.41105 NaN
6 Stretch 3 14 1.10233 NaN
7 Stretch 4 5 1.53268 NaN
8 Stretch 4 9 1.41105 NaN
9 Stretch 4 11 1.10233 NaN
10 Stretch 5 6 1.21802 NaN
11 Stretch 5 7 1.32972 NaN
12 Stretch 7 8 0.98224 NaN
13 Stretch 9 10 0.98333 NaN
14 Stretch 12 13 0.98333 NaN
15 Stretch 15 16 0.98224 NaN
16 Bend 1 2 3 122.10493 NaN
17 Bend 1 2 15 122.70731 NaN
18 Bend 2 3 4 109.57005 NaN
19 Bend 2 3 12 107.75300 NaN
20 Bend 2 3 14 107.30628 NaN
21 Bend 2 15 16 106.91872 NaN
22 Bend 3 2 15 115.18741 NaN
23 Bend 3 4 5 109.57005 NaN
24 Bend 3 4 9 112.35556 NaN
25 Bend 3 4 11 108.00757 NaN
26 Bend 3 12 13 107.05434 NaN
27 Bend 4 3 12 112.35556 NaN
28 Bend 4 3 14 108.00757 NaN
29 Bend 4 5 6 122.10493 NaN
30 Bend 4 5 7 115.18741 NaN
31 Bend 4 9 10 107.05434 NaN
32 Bend 5 4 9 107.75300 NaN
33 Bend 5 4 11 107.30628 NaN
34 Bend 5 7 8 106.91872 NaN
35 Bend 6 5 7 122.70731 NaN
36 Bend 9 4 11 111.71909 NaN
37 Bend 12 3 14 111.71909 NaN
38 Torsion 1 2 3 4 -44.85103 NaN
39 Torsion 1 2 3 12 -167.37631 NaN
40 Torsion 1 2 3 14 72.17665 NaN
41 Torsion 1 2 15 16 175.09818 NaN
42 Torsion 2 3 4 5 -180.00000 NaN
43 Torsion 2 3 4 9 60.25711 NaN
44 Torsion 2 3 4 11 -63.41412 NaN
45 Torsion 2 3 12 13 164.41952 NaN
46 Torsion 3 2 15 16 -5.11401 NaN
47 Torsion 3 4 5 6 44.85103 NaN
48 Torsion 3 4 5 7 -135.35975 NaN
49 Torsion 3 4 9 10 -43.62507 NaN
50 Torsion 4 3 2 15 135.35975 NaN
51 Torsion 4 3 12 13 43.62507 NaN
52 Torsion 4 5 7 8 5.11401 NaN
53 Torsion 5 4 3 12 -60.25711 NaN
54 Torsion 5 4 3 14 63.41412 NaN
55 Torsion 5 4 9 10 -164.41952 NaN
56 Torsion 6 5 4 9 167.37631 NaN
57 Torsion 6 5 4 11 -72.17665 NaN
58 Torsion 6 5 7 8 -175.09818 NaN
59 Torsion 7 5 4 9 -12.83447 NaN
60 Torsion 7 5 4 11 107.61258 NaN
61 Torsion 9 4 3 12 180.00000 NaN
62 Torsion 9 4 3 14 -56.32877 NaN
63 Torsion 10 9 4 11 77.95091 NaN
64 Torsion 11 4 3 12 56.32877 NaN
65 Torsion 11 4 3 14 180.00000 NaN
66 Torsion 12 3 2 15 12.83447 NaN
67 Torsion 13 12 3 14 -77.95091 NaN
68 Torsion 14 3 2 15 -107.61258 NaN
!! There are insufficient internal variables: expected 56 got 42
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
geom_binvr: #indep variables incorrect 5600042
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
2:2:geom_binvr: #indep variables incorrect:: 5600042
Last System Error Message from Task 2:: Numerical result out of range
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 5600042
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
36: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:geom_binvr: #indep variables incorrect:: 5600042
Last System Error Message from Task 0:: Numerical result out of range
geom_binvr: #indep variables incorrect 5600042
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
1:1:geom_binvr: #indep variables incorrect:: 5600042
Last System Error Message from Task 1:: Numerical result out of range
MPI_ABORT was invoked on rank 2 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 5600042.
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.
geom_binvr: #indep variables incorrect 5600042
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
3:3:geom_binvr: #indep variables incorrect:: 5600042
Last System Error Message from Task 3:: Numerical result out of range
mpirun has exited due to process rank 2 with PID 2240 on
node pc-0 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
[pc-0:02237] 3 more processes have sent help message help-mpi-api.txt / mpi-abort
[pc-0:02237] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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