QA test dft he2+ fails on macOS Sierra 10.12.2

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Posts 138
Dear professors and doctors:
  On macOS Sierra 10.12.2 with GCC 6.2.0, mpich3.2_2, and Xcode 8.0, QA test dft_he2+ 
fails using a 3-core run with the following
...


    Expectation value of S2:  
--------------------------
<S2> = 0.7561 (Exact = 0.7500)


center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000

moments of inertia (a.u.)
------------------
9.616695067604 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 9.616695067604

    Multipole analysis of the density
---------------------------------

    L   x y z        total         alpha         beta         nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -2.000000 -1.000000 4.000000

    1   1 0 0      0.000000      0.000000      0.000000      0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000

    2   2 0 0     -2.325265     -1.969136     -0.356129      0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.351076 -10.675355 -1.480945 4.805224
2 0 1 1 -0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -2.325265 -1.969136 -0.356129 0.000000



    Expectation value of S2:  
--------------------------
<S2> = 0.7561 (Exact = 0.7500)


center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000

moments of inertia (a.u.)
------------------
9.616695067604 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 9.616695067604

    Multipole analysis of the density
---------------------------------

    L   x y z        total         alpha         beta         nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -2.000000 -1.000000 4.000000

    1   1 0 0      0.000000      0.000000      0.000000      0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000

    2   2 0 0     -2.325265     -1.969136     -0.356129      0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.351076 -10.675355 -1.480945 4.805224
2 0 1 1 -0.000000 0.000000 -0.000000 0.000000
2 0 0 2 -2.325265 -1.969136 -0.356129 0.000000


Parallel integral file used       3 records with       0 large values

------------------------------------------------------------------------
dft gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
39: task dft gradient
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                                                                
Parallel integral file used 3 records with 0 large values

------------------------------------------------------------------------
dft gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
39: task dft gradient
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:       


Very Best Regards!
Edited On 8:16:21 AM PST - Thu, Dec 29th 2016 by Xiongyan21

Gets Around
Threads 33
Posts 138
Solved.
Edited On 7:38:29 AM PST - Thu, Feb 2nd 2017 by Xiongyan21


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