ARMCI DASSERT fail

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Clicked A Few Times
Threads 9
Posts 26
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
Threads 10
Posts 1643
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://www.nwchem-sw.org/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
Threads 9
Posts 26
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
Threads 10
Posts 1643
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
Threads 9
Posts 26
Thank you, I will look into the installation.


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