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