NWChem Electrostatic Potential Fit Module
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Atom parameters
Number of atoms is 4
Number of basis functions is 80
Grid parameters
Maximum number of grid points is 1
Number of grid points is 0
Grid range 0.300000 nm
Grid spacing 0.050000 nm
Probe radius 0.070000 nm
Atom radius factor 1.000000
Atomic radii
6 1.770000
8 1.590000
12 0.790000
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* 0: Singular matrix in esp_fit 1
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0:0::: 1
(rank:0 hostname:node-s21 pid:27386):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
node-s21:0.MPID_Abort: node-s21:0.MPI Abort by user Aborting program !
node-s21:0.MPID_CH_Abort: node-s21:0.Aborting program!