Job Stopped

Clicked A Few Times

3:23:44 PM PDT - Sun, Jul 21st 2013

Dear all,
I ran a job in NWCHEM and part of it is done only as the following

echo
start ptfe1

geometry units angstrom

  C      0.00000000    0.00000000    0.00000000

  H     -0.32600000   -0.86100000    0.39000000

  H     -0.32600000    0.09300000   -0.94100000

  H     -0.32600000    0.76800000    0.55100000

  C      1.50000000    0.00000000    0.00000000

  H    1.87200000   -0.10300000    1.04200000

  H      1.89900000   -0.85200000   -0.59200000

  C      2.05200000    1.27500000   -0.56500000

  H      1.70200000    1.40000000   -1.61300000

  H      1.70400000    2.15400000    0.01900000

  C      3.55200000    1.27100000   -0.57500000

  H      3.91700000    0.41500000   -1.18200000

  H      3.95100000    2.20500000   -1.02600000

  H     3.96700000    1.16700000   0.451000000

end
basis

library 6-31G

end
dft
xc b3lyp
disp vdw 3
end
task dft optimize

I think that there is something wrong in the disp vdw 3 (the job stopped here), because the optimized geometry id done successfully.
I appreciate your inputs.

Forum Vet

11:37:19 AM PDT - Mon, Jul 22nd 2013
Grad, It is not clear to me what kind of error message you are getting. Could you please post the last 50 lines for error/output file(s)? Thanks, Edo

Clicked A Few Times

8:49:47 AM PDT - Mon, Jul 29th 2013

Units are Angstrom for bonds and degrees for angles



     Type          Name      I     J     K     L     M      Value     Gradient

     ----------- --------  ----- ----- ----- ----- ----- ---------- ----------

   1 Stretch                  1     2                       0.99985        NaN

   2 Stretch                  1     3                       1.00020        NaN

   3 Stretch                  1     4                       0.99985        NaN

   4 Stretch                  1     5                       1.50000        NaN

   5 Stretch                  5     6                       1.11120        NaN

   6 Stretch                  5     7                       1.11156        NaN

   7 Stretch                  5     8                       1.49985        NaN

   8 Stretch                  8     9                       1.11195        NaN

   9 Stretch                  8    10                       1.11122        NaN

  10 Stretch                  8    11                       1.50004        NaN

  11 Stretch                 11    12                       1.11104        NaN

  12 Stretch                 11    13                       1.11129        NaN

  13 Stretch                 11    14                       1.11163        NaN

  14 Bend                     1     5     6               109.55882        NaN

  15 Bend                     1     5     7               111.03600        NaN

  16 Bend                     1     5     8               111.59457        NaN

  17 Bend                     2     1     3               109.92376        NaN

  18 Bend                     2     1     4               109.88811        NaN

  19 Bend                     2     1     5               109.02916        NaN

  20 Bend                     3     1     4               109.92396        NaN

  21 Bend                     3     1     5               109.02216        NaN

  22 Bend                     4     1     5               109.02913        NaN

  23 Bend                     5     8     9               109.55782        NaN

  24 Bend                     5     8    10               111.05126        NaN

  25 Bend                     5     8    11               111.60905        NaN

  26 Bend                     6     5     7               107.95092        NaN

  27 Bend                     6     5     8               107.98895        NaN

  28 Bend                     7     5     8               108.59312        NaN

  29 Bend                     8    11    12               109.52445        NaN

  30 Bend                     8    11    13               111.06939        NaN

  31 Bend                     8    11    14               111.55617        NaN

  32 Bend                     9     8    10               107.92839        NaN

  33 Bend                     9     8    11               107.98520        NaN

  34 Bend                    10     8    11               108.58888        NaN

  35 Bend                    12    11    13               107.93042        NaN

  36 Bend                    12    11    14               108.03061        NaN

  37 Bend                    13    11    14               108.61246        NaN

  38 Torsion                  1     5     8     9         -60.00880        NaN

  39 Torsion                  1     5     8    10          59.11984        NaN

  40 Torsion                  1     5     8    11        -179.55781        NaN

  41 Torsion                  2     1     5     6         -59.98604        NaN

  42 Torsion                  2     1     5     7          59.16166        NaN

  43 Torsion                  2     1     5     8        -179.53121        NaN

  44 Torsion                  3     1     5     6        -179.99902        NaN

  45 Torsion                  3     1     5     7         -60.85132        NaN

  46 Torsion                  3     1     5     8          60.45581        NaN

  47 Torsion                  4     1     5     6          59.98779        NaN

  48 Torsion                  4     1     5     7         179.13548        NaN

  49 Torsion                  4     1     5     8         -59.55739        NaN

  50 Torsion                  5     8    11    12          58.99956        NaN

  51 Torsion                  5     8    11    13         178.12066        NaN

  52 Torsion                  5     8    11    14         -60.55076        NaN

  53 Torsion                  6     5     8     9         179.52199        NaN

  54 Torsion                  6     5     8    10         -61.34938        NaN

  55 Torsion                  6     5     8    11          59.97298        NaN

  56 Torsion                  7     5     8     9          62.70646        NaN

  57 Torsion                  7     5     8    10        -178.16490        NaN

  58 Torsion                  7     5     8    11         -56.84255        NaN

  59 Torsion                  9     8    11    12         -61.47481        NaN

  60 Torsion                  9     8    11    13          57.64628        NaN

  61 Torsion                  9     8    11    14         178.97486        NaN

  62 Torsion                 10     8    11    12        -178.25940        NaN

  63 Torsion                 10     8    11    13         -59.13831        NaN

  64 Torsion                 10     8    11    14          62.19027        NaN



ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   28: task dft optimize

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This error has not yet been assigned to a category

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ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

------------------------------------------------------------------------

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

ATOMS   1   5   8 ARE COLLINEAR. RUN STOPPED.

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

For further details see manual section: 

No section for this category

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

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------------------------------------------------------------------------

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 current input line :

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

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 current input line : 

    0: 

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    0: 

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This error has not yet been assigned to a category

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For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

------------------------------------------------------------------------

                              JOB STOPPED

PROGRAM STOP IN -TORS  -

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

4:4: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:4 hostname:teal129 pid:23476):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 CALLS IT QUIT FROM HND_HNDERR         0

------------------------------------------------------------------------

0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:teal129 pid:23472):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

 current input line : 

    0: 

------------------------------------------------------------------------

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------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at

1:1: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:1 hostname:teal129 pid:23473):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0:

7:7: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:7 hostname:teal129 pid:23479):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

3:3: CALLS IT QUIT FROM HND_HNDERR:: 0

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

6:6: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:6 hostname:teal129 pid:23478):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:3 hostname:teal129 pid:23475):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For further details see manual section: 

No section for this category

5:5: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:5 hostname:teal129 pid:23477):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

2:2: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:2 hostname:teal129 pid:23474):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

Clicked A Few Times

8:50:41 AM PDT - Mon, Jul 29th 2013
Thanks Edoapra

Forum Vet

2:05:21 PM PDT - Mon, Jul 29th 2013
Grad, Your calculations failed since you have a geometry (mya be the last geometry in a geometry optimization) that has three collinear atoms. To avoid this, please add the "noautoz" keyword in you geometry section as described in http://nwchemgit.github.io/index.php/Release62:Geometry However, I have tried the input file you posted with NWChem 6.3 and I was not able to reproduce your problem. In other words, the geometry optimization successfully runs to completion for me. Edo

Clicked A Few Times

2:46:52 AM PDT - Wed, Jul 31st 2013

Hello Edo,

I re run the job in two separate steps

the first is

echo
start ptfe1

geometry units angstrom

 C      0.00000000    0.00000000    0.00000000

 H     -0.32600000   -0.86100000    0.39000000

 H     -0.32600000    0.09300000   -0.94100000

 H     -0.32600000    0.76800000    0.55100000

 C      1.50000000    0.00000000    0.00000000

 H    1.87200000   -0.10300000    1.04200000

 H      1.89900000   -0.85200000   -0.59200000

 C      2.05200000    1.27500000   -0.56500000

 H      1.70200000    1.40000000   -1.61300000

 H      1.70400000    2.15400000    0.01900000

 C      3.55200000    1.27100000   -0.57500000

 H      3.91700000    0.41500000   -1.18200000

 H      3.95100000    2.20500000   -1.02600000

 H     3.96700000    1.16700000   0.451000000

end
basis

   library 6-31G

end
dft
xc b3lyp
end
task dft optimize

this job succeeded

the second

echo
start ptfe1

geometry units angstrom

 C      0.00000000    0.00000000    0.00000000

 H     -0.32600000   -0.86100000    0.39000000

 H     -0.32600000    0.09300000   -0.94100000

 H     -0.32600000    0.76800000    0.55100000

 C      1.50000000    0.00000000    0.00000000

 H    1.87200000   -0.10300000    1.04200000

 H      1.89900000   -0.85200000   -0.59200000

 C      2.05200000    1.27500000   -0.56500000

 H      1.70200000    1.40000000   -1.61300000

 H      1.70400000    2.15400000    0.01900000

 C      3.55200000    1.27100000   -0.57500000

 H      3.91700000    0.41500000   -1.18200000

 H      3.95100000    2.20500000   -1.02600000

 H     3.96700000    1.16700000   0.451000000

end
basis

   library 6-31G

end
dft
xc b3lyp
disp vdw 3
end
task dft optimize
this one is failed

Clicked A Few Times

3:06:27 AM PDT - Wed, Jul 31st 2013
I agree with you that there is no problem in the geometry optimization the problem is in getting the output of disp vdw 3

Clicked A Few Times

3:08:29 AM PDT - Wed, Jul 31st 2013
I agree with you that there is no problem in the geometry optimization the problem is in getting the output of disp vdw 3

Forum Vet

11:44:02 AM PDT - Wed, Jul 31st 2013
I am still not quite sure I have understood the problem with this input file. I have successfully run this second input file, too. If you need to find in the output the effect of the vdw correction, you can find it at the line Dispersion correction = -0.007091192614

Forum Vet

11:57:40 AM PDT - Wed, Jul 31st 2013
please add the followin to the input file
Grad, Could you please add the following lines to your input file and re-run the calculation `driver clear end` More details at http://nwchemgit.github.io/index.php/Release62:Geometry_Optimization#Discard_restart_informa...

Clicked A Few Times

7:22:39 AM PDT - Thu, Aug 22nd 2013

I added autoz and the clear driver as the folllowing
echo
start ptfe1

geometry autosym units angstrom noautoz

  C      0.00000000    0.00000000    0.00000000

  F     -0.32600000   -0.86100000    0.39000000  

  F     -0.32600000    0.09300000   -0.94100000   

  F     -0.32600000    0.76800000    0.55100000     

  C      1.50000000    0.00000000    0.00000000  

  F      1.87200000   -0.10300000    1.04200000 

  F      1.89900000   -0.85200000   -0.59200000    

  C      2.05200000    1.27500000   -0.56500000  

  F      1.70200000    1.40000000   -1.61300000  

  F      1.70400000    2.15400000    0.01900000     

  C      3.55200000    1.27100000   -0.57500000  

  F      3.91700000    0.41500000   -1.18200000  

  F      3.95100000    2.20500000   -1.02600000   

  F      3.96700000    1.16700000   0.451000000

end
driver
clear
end
basis

library 6-31G

end
dft
xc b3lyp
disp vdw 3
end
task dft optimize
task dft frequencies

......................................................
and it fails to complete the job

Clicked A Few Times

7:24:54 AM PDT - Thu, Aug 22nd 2013

the output file

the last part of the output file was

Vector 70 Occ=0.000000D+00 E= 5.006359D-01

             MO Center= -4.3D-02, -7.3D-02, -6.7D-02, r^2= 6.3D+00

  Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  

 ----- ------------  ---------------      ----- ------------  ---------------

   72      2.851236   8 C  pz               45     -2.846200   5 C  pz        

    9      2.156653   1 C  pz               99     -2.044452  11 C  pz        

   78      1.304510   9 F  s                60     -1.226695   7 F  s         

   51      1.141383   6 F  s                87     -1.088321  10 F  s         

   33     -0.964228   4 F  s               123      0.878069  14 F  s

center of mass

--------------

x =   0.00012660 y =   0.00044473 z =  -0.00006162

moments of inertia (a.u.)

------------------

       2869.090846991289           0.000000000000           0.000000000000

          0.000000000000        1003.688641838165           0.000000000000

          0.000000000000           0.000000000000        3032.993011281565



    Multipole analysis of the density

    ---------------------------------



    L   x y z        total         alpha         beta         nuclear

    -   - - -        -----         -----         ----         -------

    0   0 0 0      0.000000    -57.000000    -57.000000    114.000000



    1   1 0 0     -0.084907     -0.042454     -0.042454      0.000000

    1   0 1 0     -0.351351     -0.175675     -0.175675      0.000000

    1   0 0 1      0.012910      0.006455      0.006455      0.000000



    2   2 0 0    -53.452500   -165.322647   -165.322647    277.192793

    2   1 1 0      0.056723      0.147616      0.147616     -0.238509

    2   1 0 1     -0.024589     -0.010237     -0.010237     -0.004114

    2   0 2 0    -51.310410   -610.193452   -610.193452   1169.076493

    2   0 1 1      0.061432      0.018915      0.018915      0.023601

    2   0 0 2    -53.701315   -126.307508   -126.307508    198.913702

Parallel integral file used     486 records with       0 large values





                           NWChem DFT Gradient Module

                           --------------------------

 charge          =   0.00

 wavefunction    = closed shell

                        DFT ENERGY GRADIENTS

   atom               coordinates                        gradient

                x          y          z           x          y          z

  1 C      -0.184933  -3.641177  -0.007854         NaN        NaN        NaN

  2 F       1.191757  -4.935275  -0.003652         NaN        NaN        NaN

  3 F      -1.245223  -3.833777  -1.560659         NaN        NaN        NaN

  4 F      -1.258895  -3.840219   1.533893         NaN        NaN        NaN

  5 C       0.976971  -1.055687   0.002662         NaN        NaN        NaN

  6 F       2.159622  -0.823450   1.722197         NaN        NaN        NaN

  7 F       2.210866  -0.776727  -1.674235         NaN        NaN        NaN

  8 C      -0.999238   0.975975   0.018522         NaN        NaN        NaN

  9 F      -2.203689   0.799087  -1.694188         NaN        NaN        NaN

 10 F      -2.241745   0.806516   1.702866         NaN        NaN        NaN

 11 C       0.161933   3.561878   0.008702         NaN        NaN        NaN

 12 F       1.365243   3.784260  -1.697389         NaN        NaN        NaN

 13 F      -1.315978   5.052900  -0.043701         NaN        NaN        NaN

 14 F       1.368219   3.872693   1.700179         NaN        NaN        NaN



                ----------------------------------------

                |  Time  |  1-e(secs)   |  2-e(secs)   |

                ----------------------------------------

                |  CPU   |       0.54   |       3.42   |

                ----------------------------------------

                |  WALL  |       0.54   |       3.44   |

                ----------------------------------------

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1148.89005492 0.0D+00 NaN NaN 0.00000 0.00000 307.0

                                                      ok       ok



                                NWChem DFT Module

                                -----------------





 Caching 1-el integrals 

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

util_jacobi: ierr         1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

1:1:util_jacobi: ierr:: 1
(rank:1 hostname:teal31 pid:5400):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

2:2:util_jacobi: ierr:: 1
(rank:2 hostname:teal31 pid:5401):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

3:3:util_jacobi: ierr:: 1
(rank:3 hostname:teal31 pid:5402):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

4:4:util_jacobi: ierr:: 1
(rank:4 hostname:teal31 pid:5403):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

5:5:util_jacobi: ierr:: 1
(rank:5 hostname:teal31 pid:5404):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

6:6:util_jacobi: ierr:: 1
(rank:6 hostname:teal31 pid:5405):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

7:7:util_jacobi: ierr:: 1
(rank:7 hostname:teal31 pid:5406):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

util_jacobi: ierr         1

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   31: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

0:0:util_jacobi: ierr:: 1
(rank:0 hostname:teal31 pid:5399):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

util_jacobi: ierr         1

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

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This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

84:84:util_jacobi: ierr:: 1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

58:58:util_jacobi: ierr:: 1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

85:85:util_jacobi: ierr:: 1
(rank:85 hostname:teal183 pid:21113):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

57:57:util_jacobi: ierr:: 1
(rank:57 hostname:teal147 pid:18826):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

(rank:58 hostname:teal147 pid:18827):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

28:28:util_jacobi: ierr:: 1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

69:69:util_jacobi: ierr:: 1
(rank:69 hostname:teal161 pid:13930):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

                                                                               

                                                                               

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

83:83:util_jacobi: ierr:: 1
(rank:83 hostname:teal183 pid:21111):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

This error has not yet been assigned to a category

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

71:71:util_jacobi: ierr:: 1
(rank:71 hostname:teal161 pid:13932):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

10:10:util_jacobi: ierr:: 1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

(rank:84 hostname:teal183 pid:21112):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

 current input line : 

    0: 

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

For further details see manual section: 

No section for this category

(rank:28 hostname:teal30 pid:32361):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

9:9:util_jacobi: ierr:: 1
(rank:9 hostname:teal40 pid:19397):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

50:50:util_jacobi: ierr:: 1
(rank:50 hostname:teal171 pid:3412):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

20:20:util_jacobi: ierr:: 1
(rank:20 hostname:teal53 pid:12626):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

44:44:util_jacobi: ierr:: 1
(rank:44 hostname:teal127 pid:26425):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
25:25:util_jacobi: ierr:: 1
(rank:25 hostname:teal30 pid:32358):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

66:66:util_jacobi: ierr:: 1
(rank:66 hostname:teal161 pid:13927):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

12:12:util_jacobi: ierr:: 1
(rank:12 hostname:teal40 pid:19400):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

52:52:util_jacobi: ierr:: 1
(rank:52 hostname:teal171 pid:3414):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

72:72:util_jacobi: ierr:: 1
(rank:72 hostname:teal134 pid:1363):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

41:41:util_jacobi: ierr:: 1
(rank:41 hostname:teal127 pid:26422):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

(rank:10 hostname:teal40 pid:19398):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

53:53:util_jacobi: ierr:: 1
(rank:53 hostname:teal171 pid:3415):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

22:22:util_jacobi: ierr:: 1
(rank:22 hostname:teal53 pid:12628):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

73:73:util_jacobi: ierr:: 1
(rank:73 hostname:teal134 pid:1364):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

63:63:util_jacobi: ierr:: 1
(rank:63 hostname:teal147 pid:18832):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For further details see manual section: 

No section for this category

42:42:util_jacobi: ierr:: 1
(rank:42 hostname:teal127 pid:26423):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

48:48:util_jacobi: ierr:: 1
(rank:48 hostname:teal171 pid:3410):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

21:21:util_jacobi: ierr:: 1
(rank:21 hostname:teal53 pid:12627):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

74:74:util_jacobi: ierr:: 1
(rank:74 hostname:teal134 pid:1365):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

56:56:util_jacobi: ierr:: 1

For further details see manual section: 

No section for this category

45:45:util_jacobi: ierr:: 1
(rank:45 hostname:teal127 pid:26426):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

For further details see manual section: 

No section for this category

49:49:util_jacobi: ierr:: 1
(rank:49 hostname:teal171 pid:3411):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

75:75:util_jacobi: ierr:: 1
(rank:75 hostname:teal134 pid:1366):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

47:47:util_jacobi: ierr:: 1
(rank:47 hostname:teal127 pid:26428):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
24:24:util_jacobi: ierr:: 1

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

For further details see manual section: 

No section for this category

79:79:util_jacobi: ierr:: 1
(rank:79 hostname:teal134 pid:1370):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:56 hostname:teal147 pid:18825):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

54:54:util_jacobi: ierr:: 1
(rank:54 hostname:teal171 pid:3416):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

No section for this category                                                   

                                                                               

                                                                               

------------------------------------------------------------------------

(rank:24 hostname:teal30 pid:32357):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
36:36:util_jacobi: ierr:: 1

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

 current input line : 

For further details see manual section: 

No section for this category

76:76:util_jacobi: ierr:: 1
(rank:76 hostname:teal134 pid:1367):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

------------------------------------------------------------------------

For further details see manual section: 

No section for this category

68:68:util_jacobi: ierr:: 1

 current input line : 

------------------------------------------------------------------------

 current input line : 

    0: 

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

For further details see manual section: 

    0:

87:87:util_jacobi: ierr:: 1

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

No section for this category                                                   

                                                                               

                                                                               

                  

For further details see manual section: 

No section for this category                                                   

------------------------------------------------------------------------

    0: 

------------------------------------------------------------------------

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

util_jacobi: ierr         1

------------------------------------------------------------------------

    0:

35:35:util_jacobi: ierr:: 1
(rank:35 hostname:teal36 pid:464):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:68 hostname:teal161 pid:13929):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

This error has not yet been assigned to a category

This error has not yet been assigned to a category

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

32:32:util_jacobi: ierr:: 1
(rank:32 hostname:teal36 pid:460):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

No section for this category                                                   

                                                                               

                                                                               

                  

This error has not yet been assigned to a category

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

(rank:87 hostname:teal183 pid:21115):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

(rank:36 hostname:teal36 pid:465):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

Clicked A Few Times

7:26:13 AM PDT - Thu, Aug 22nd 2013

output/2

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

For more information see the NWChem manual at 

util_jacobi: ierr         1

------------------------------------------------------------------------

60:60:util_jacobi: ierr:: 1

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

43:43:util_jacobi: ierr:: 1

This error has not yet been assigned to a category

39:39:util_jacobi: ierr:: 1
(rank:39 hostname:teal36 pid:478):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

------------------------------------------------------------------------

65:65:util_jacobi: ierr:: 1

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

55:55:util_jacobi: ierr:: 1
81:81:util_jacobi: ierr:: 1
(rank:81 hostname:teal183 pid:21109):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

(rank:43 hostname:teal127 pid:26424):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For more information see the NWChem manual at 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

67:67:util_jacobi: ierr:: 1
(rank:67 hostname:teal161 pid:13928):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

61:61:util_jacobi: ierr:: 1
(rank:61 hostname:teal147 pid:18830):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
40:40:util_jacobi: ierr:: 1
(rank:40 hostname:teal127 pid:26421):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

(rank:65 hostname:teal161 pid:13926):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

51:51:util_jacobi: ierr:: 1
(rank:51 hostname:teal171 pid:3413):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

(rank:60 hostname:teal147 pid:18829):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

33:33:util_jacobi: ierr:: 1
(rank:33 hostname:teal36 pid:461):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For more information see the NWChem manual at 

No section for this category                                                   

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

37:37:util_jacobi: ierr:: 1
(rank:37 hostname:teal36 pid:476):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
15:15:util_jacobi: ierr:: 1
(rank:15 hostname:teal40 pid:19403):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:55 hostname:teal171 pid:3417):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

                                                                               

For further details see manual section: 

No section for this category

59:59:util_jacobi: ierr:: 1
(rank:59 hostname:teal147 pid:18828):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

http://nwchemgit.github.io/index.php/NWChem_Documentation

80:80:util_jacobi: ierr:: 1

                                                                               

                  

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

For further details see manual section: 

No section for this category

46:46:util_jacobi: ierr:: 1

    0: 

------------------------------------------------------------------------

No section for this category                                                   

                                                                               

                                                                               

                  

util_jacobi: ierr         1

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

77:77:util_jacobi: ierr:: 1
(rank:77 hostname:teal134 pid:1368):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:46 hostname:teal127 pid:26427):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

70:70:util_jacobi: ierr:: 1

------------------------------------------------------------------------

------------------------------------------------------------------------

(rank:80 hostname:teal183 pid:21108):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

For more information see the NWChem manual at

78:78:util_jacobi: ierr:: 1
(rank:78 hostname:teal134 pid:1369):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at

(rank:70 hostname:teal161 pid:13931):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

This error has not yet been assigned to a category

util_jacobi: ierr         1

------------------------------------------------------------------------

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

23:23:util_jacobi: ierr:: 1

For further details see manual section: 

No section for this category                                                   

For more information see the NWChem manual at 

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

                                                                               

                                                                               

                  

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

No section for this category                                                   

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

27:27:util_jacobi: ierr:: 1
(rank:27 hostname:teal30 pid:32360):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

(rank:23 hostname:teal53 pid:12629):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

8:8:util_jacobi: ierr:: 1

This error has not yet been assigned to a category

31:31:util_jacobi: ierr:: 1
(rank:31 hostname:teal30 pid:32364):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For further details see manual section: 

No section for this category

(rank:8 hostname:teal40 pid:19396):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at

38:38:util_jacobi: ierr:: 1

                                                                               

 current input line : 

    0: 

------------------------------------------------------------------------

26:26:util_jacobi: ierr:: 1
(rank:38 hostname:teal36 pid:477):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
19:19:util_jacobi: ierr:: 1
(rank:19 hostname:teal53 pid:12625):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:26 hostname:teal30 pid:32359):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

                  

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category                                                   

                                                                               

                                                                               

                  

For further details see manual section:

11:11:util_jacobi: ierr:: 1

http://nwchemgit.github.io/index.php/NWChem_Documentation

util_jacobi: ierr         1

------------------------------------------------------------------------

No section for this category                                                   

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

                                                                               

                                                                               

                  

util_jacobi: ierr         1

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

34:34:util_jacobi: ierr:: 1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

(rank:34 hostname:teal36 pid:462):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

    0: 

------------------------------------------------------------------------

17:17:util_jacobi: ierr:: 1
(rank:17 hostname:teal53 pid:12623):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

For further details see manual section: 

No section for this category

(rank:11 hostname:teal40 pid:19399):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

For further details see manual section: 

No section for this category

For further details see manual section: 

No section for this category

18:18:util_jacobi: ierr:: 1
(rank:18 hostname:teal53 pid:12624):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

13:13:util_jacobi: ierr:: 1
30:30:util_jacobi: ierr:: 1
(rank:13 hostname:teal40 pid:19401):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
16:16:util_jacobi: ierr:: 1
(rank:16 hostname:teal53 pid:12622):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
29:29:util_jacobi: ierr:: 1
(rank:29 hostname:teal30 pid:32362):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
(rank:30 hostname:teal30 pid:32363):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

util_jacobi: ierr         1

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

No section for this category

14:14:util_jacobi: ierr:: 1
(rank:14 hostname:teal40 pid:19402):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

Clicked A Few Times

7:31:53 AM PDT - Thu, Aug 22nd 2013
Dear Edopra the input atoms are F and C not C and H as shown in the last 3 posts. Sorry for that.

Forum Vet

3:02:29 PM PDT - Thu, Aug 22nd 2013
Grad, I was not able to reproduce your failure with NWChem 6.3. Your output shows NaNs in the gradient output and that seem to indicate problems with the NWChem installation you are using. Have tried to check the correctness of your installation by running the QA tests? Are you using NWChem 6.3? Cheers, Edo

Clicked A Few Times

6:44:14 AM PDT - Thu, Aug 29th 2013
Thanks Edopra, I contacted my advisor and we find the vdw 3 is not compatible with our 6.0 version I appreciate your effort and time to help Thanks a million

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