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Problem contains processor column with zero width
Date: 2022/03/17 22:26
Name: Wei Li   <liwei0099@gmail.com>

Dear developers, dear everyone,

I want to test on H2 molecule, I modified the Methane.dat file, and paste the coordinates of H2.

Species.Number 1
<Definition.of.Atomic.Species
H H5.0-s1 H_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang #FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 H 0.0 0.0 -0.37 0.5 0.5
2 H 0.0 0.0 0.37 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
10.0 0.0 0.0
0.0 10.0 0.0
0.0 0.0 10.0
Atoms.UnitVectors>

after I run the code with the modified input file, it terminates with error, whereas the example Methane.dat input file without error:


Num. of grids overlapping with atom 1 = 20364
Num. of grids overlapping with atom 2 = 20364
{ 2, 1}: On entry to
DESCINIT{ 3, 1}: On entry to
DESCINIT parameter number 9 had an illegal value
{ 3, 1}: On entry to
DESCINIT parameter number 9 had an illegal value
{ 3, 1}: On entry to
{ 3, 2}: On entry to
parameter number 9 had an illegal value


******************* MD= 1 SCF= 1 *******************
<Cluster> Solving the eigenvalue problem...
ERROR: Problem contains processor column with zero width
ERROR: Problem contains processor column with zero width
ERROR: Problem contains processor column with zero width


could you please help me check it?

best,

Wei
メンテ
Page: [1]

Re: Problem contains processor column with zero width ( No.1 )
Date: 2022/03/19 13:07
Name: Naoya Yamaguchi

Dear Wei,

Although I reproduced your issue, you should decrease the number of MPI processes, since the total number of PAOs is 2.
Therefore, the eigenvalue problem is solved with a 2x2 matrix in this case, and a single (MPI) process is enough.
I also confirmed that this issue occur when the number of MPI processes are larger than the number of the matrix elements, that is, 4.

Regards,
Naoya Yamaguchi
メンテ
Re: Problem contains processor column with zero width ( No.2 )
Date: 2022/03/20 03:46
Name: Wei Li  <liwei0099@gmail.com>

Thank you Naoya very much for your helps. Now the issue solved.

btw, can you also point me which module/function/code/variables can output the AO basis function in opened?

Best,

Wei
メンテ

Page: [1]

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