这是存在什么问题呢?应该如何解决?
INPUT.txt文件如下:
******************************************
* TYPE OF RUN AND SYSTEM *
******************************************
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
200 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
3.0 : thicknessS (thickness of surface region, 2 A by default )
3.0 : thicknessB (thickness of buffer region in substrate, 3 A by default)
1 : reconstruct (only used in surface)
% optType
1
% EndOptType
% numSpecies
2
% EndNumSpecies
% atomType
O
% 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
0 : 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 *
*****************************************
1 : whichCluster (0: no-job-script, 1: local submission, 2: remote submission)
20 : numParallelCalcs (how many parallel calculations shall be performed)