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!
|
