ARMCI DASSERT fail
Clicked A Few Times
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.

Forum Vet
11:29:19 AM PDT - Fri, Apr 10th 2015
Btam
The major issue in your input file is that the van der Waals radii has to be input in nm and not in angstrom
http://nwchemgit.github.io/index.php/Release65:ESP#Grid_specification
Here is the input file I am suggesting you to use

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
 * library 6-31+g*
end

charge 2

scf
 uhf
 singlet
 direct
end

esp
 recalculate
 radius 6 0.170
 radius 8 0.152
 radius 12 0.072
end

task scf
task esp

Clicked A Few Times
4:34:47 AM PDT - Tue, Apr 14th 2015
Thank you! Now it works however it gives be a strange answer: 


                                     ESP   

                                           



   1 C    0.013   0.126   0.000   32.712553

   2 O    0.077   0.030   0.000  -13.579846

   3 O   -0.051   0.223   0.000  -29.008449

   4 Mg  -0.023  -0.232   0.000   11.875742

                               ------------

                                   2.000000



Dipole moment                    108.039817



Quadrupole moment Qxx           -373.476529

                  Qyy            596.123812

                  Qzz           -222.647283



RMS deviation kJ/mol             258.764475



ABS deviation %                   84.794289

can you explain to me what's wrong?

Forum Vet
10:44:31 AM PDT - Tue, Apr 14th 2015
I think that your NWChem installation has some issues.
This is what I am getting
                                      ESP


    1 C    -0.012623   -0.126462    0.000000    0.859614
    2 O    -0.076603   -0.029780    0.000000   -0.532884
    3 O     0.051495   -0.223203    0.000000   -0.256045
    4 Mg    0.023050    0.231886    0.000000    1.929315
        			------------
                                    2.000000

 Dipole moment                      5.092610

 Quadrupole moment Qxx            -21.368183
                   Qyy             39.690313
                   Qzz            -18.322130

 RMS deviation kJ/mol               0.304107

 ABS deviation %                    0.992530

Clicked A Few Times
3:01:41 AM PDT - Wed, Apr 15th 2015
Thank you, I will look into the installation.


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