Error in running 19 example test

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Yuriy Lunyakov

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May 24, 2022, 12:55:03 AM5/24/22
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Dear USPEX users. I have an error in running 19 example for USPEX v. 10.5:
After calculating 37 structures I got error massage:
Structure 36  generated ...
Structure 37  generated by softmutation
Index exceeds matrix dimensions.
Error in BondHardness (line 57)
Error in calcSoftModes (line 4)
Error in SoftModeMutation_201 (line 47)
Error in EA_201 (line 57)
Error in Start (line 64)
Error in USPEX (line 39)
MATLAB:badsubscript

I have only a local submission and one parallel run. Here is INPUT.txt
******************************************
*      TYPE OF RUN AND SYSTEM            *
******************************************
******************************************
USPEX  : calculationMethod (USPEX, VCNEB, META)
201    : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
3.0    : thicknessS (thickness of surface region, 2 A by default )
0.0    : thicknessB (thickness of buffer region in substrate, 3 A by default)
1      : reconstruct (only used in surface)

% optType
1
% EndOptType

% numSpecies
10
% EndNumSpecies

% atomType
B
% EndAtomType

% symmetries
2-17
% endSymmetries
******************************************
*               POPULATION               *
******************************************
40    : populationSize (how many individuals per generation)
60    : initialPopSize
50    : numGenerations (how many generations shall be calculated)
20    : stopCrit
1     : reoptOld
******************************************
*          VARIATION OPERATORS           *
******************************************
0.50  : fracGene (fraction of generation produced by heredity)
0.30  : fracRand (fraction of generation produced randomly from space groups)
0.20  : fracAtomsMut (fraction of the generation produced by softmutation)
0.00  : fracTrans (fraction of the generation produced by transmutations)
0.00  : fracPerm
*****************************************
*   DETAILS OF AB INITIO CALCULATIONS   *
*****************************************
0     : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)
1     : numParallelCalcs (how many parallel calculations shall be performed)

% abinitioCode
1 1 1
% ENDabinit

% commandExecutable
vasp.5.4.run.USPEX 9:00:00 > log
% EndExecutable

% KresolStart
0.16 0.12 0.09
%  Kresolend
If anybody have some ideas on this problem please help me to solve it!
Regards,                             Yuri Luniakov                                                   


Jiawei Ge

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Dec 17, 2025, 8:48:13 PM (7 days ago) Dec 17
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how to solve it? and I meet such the same mistakes. Do you know the reasons?
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