ARMCI DASSERT fail


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3:25:05 AM PDT - Wed, Apr 8th 2015
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.