Dear Bert,
Thank you very much for your help.
My task is solved now.
It seems to me that your update is not working. It falls on "esp" section, even if it is empty.
Task times cpu: 0.5s wall: 0.5s
0:0::: 0
(rank:0 hostname:abvgd pid:5936):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
NWChem Input Module
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NWChem Electrostatic Potential Fit Module
-----------------------------------------
geom_cart_get: geometry handle invalid 0
geom_cart_get: open geometies: 1
1 geom_cart_get: "geometry" -> "geometry"
geom_cart_get: geometries in last accessed data base: 1
geometry
**********
* 0: esp: geom_cart_get failed 0
**********
If it has a matter to others, then this could be continued. If not, then I would stop there.
Quote:Bert Oct 26th 3:02 pmI didn't forget about you, was in China for a week and since I have been back I looked at this.
It took me a long time to finally get a handle on the weight issue. If you look at the grid you define and the number of grid points you have a large number of grid points. However, in the paper you refer to, they only define a couple of radial shells, which end up at best to be about 2500 grid points for the potential to be fit on (the paper uses radial points at least 1.4 and at most 2.0 times the vdW radius). Why is this important, you should check the formulas in the paper. There is a dependency on the number of grid points. As a result, the more grid points you have the smaller the effect of the harmonic constant becomes.
I included an input deck with a different setup for defining the grid, which ends up closer to the on in the paper. We can never match the numbers in the paper, simply because we have a square cubic grid, while the paper uses spherical grids. However, with the grid points I generate in the input deck I do see the restraining effect as expected for the default constants.
Bert |