Quote:Bert Jan 25th 6:30 pmI need more information, such as the full input file and a larger part of the output. The relevant error information is way before this.
Bert
I see that the problem is not in the basis set, but in fact is it spherical or cartesian.
If you remove the word "spherical", then the problem disappears.
But is it good? After all, Dunning basis sets are spherical.
charge 0
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
end
basis spherical
* library aug-cc-pvdz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nwchem.mp2nos
task esp
MP2 natural orbitals output to ./nwchem.mp2nos
Using symmetry
mp2 ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 0.220393 0.000000 0.000000 -0.011636
2 H -1.435071 0.000000 -0.881571 0.005756 0.000000 0.005818
3 H 1.435071 0.000000 -0.881571 -0.005756 0.000000 0.005818
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.61 |
----------------------------------------
| WALL | 0.00 | 0.60 |
----------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 0.00D+00 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0
mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0
mp2: pija 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.00E-3 1.00E-3 1.00E-3 1.00E-3 0.0 0.0 0.0
mp2: wija 1 1 1 0.0 0.0 0.0 2.00E-3 2.00E-3 2.00E-3 2.00E-3 0.0 0.0 0.0
mp2: lai 1 1 1 1.50E-2 1.50E-2 1.50E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 0.0 0.0 0.0
mp2: back 1 1 1 0.0 0.0 0.0 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0
mp2: nons 1 1 1 0.97 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0
mp2: laif 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: cphf 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0
mp2: wijf 1 1 1 0.22 0.22 0.22 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: sep 1 1 1 0.63 0.63 0.63 0.62 0.62 0.62 0.62 0.0 0.0 0.0
mp2: tota 1 1 1 3.0 3.0 3.0 3.0 3.0 3.0 3.0 0.0 0.0 0.0
The average no. of pstat calls per process was 1.20D+01
with a timing overhead of 0.00D+00s
Task times cpu: 3.4s wall: 3.5s
0:0::: 0
(rank:0 hostname:abvgd pid:4064):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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