| 3:25:05 AM PDT - Wed, Apr 8th 2015 |
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Hi,
I am trying to run a scf and esp, however the error below keep coming up:
Quote:username NWChem Electrostatic Potential Fit Module
-----------------------------------------
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
**********
* 0: Singular matrix in esp_fit 1
**********
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!
I understand this is a memory allocation problem from various previous post, but I don't understand where I can change it, can someone direct me where to look and correct this problem?
My input file is :
Quote:username start MgMOF-74
title "MgMOF-74"
memory 50000 mb
geometry
C 8.64517792 17.24987852 15.31748901
O 7.77321624 17.91037618 14.93342122
O 9.51870827 16.58925147 15.70155680
Mg 7.88418289 20.67609980 14.51097681
end
basis nosegment
C library 6-31+G*
O library 6-31+G*
Mg library 6-31+G*
end
charge 2
scf
uhf
singlet
end
esp
radius 6 1.7
radius 8 1.52
radius 12 0.72
end
task scf
task esp
Thank you.
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