Globus program

 

G L O B U S

GLOBUS is a com­put­er pro­gram per­form­ing the struc­ture opti­miza­tion, glob­al min­i­mum search and poten­tial para­me­ters fit­ting for atom­ic struc­tures includ­ing mol­e­cules, atom­ic and mol­e­c­u­lar clus­ters, and peri­od­ic sys­tems with 1D, 2D, and 3D peri­od­ic bound­ary con­di­tions.

Man­u­al

Down­load Globus v.1.5, build 4832, ser­i­al release (zipped exe for Win7/10)

 

Main Pro­gram Fea­tures:

  • Glob­al min­i­mum search for geom­e­try opti­miza­tion and poten­tial para­me­ter fit­ting: 
    • Arti­fi­cial Bee Colony algo­rithm 
    • Metrop­o­lis Monte Car­lo Sim­u­lat­ed Anneal­ing 
  • Local opti­miza­tion algo­rithms for geom­e­try opti­miza­tion and poten­tial para­me­ter fit­ting:
    • L-BFGS for uncon­strained local opti­miza­tion 
    • SQP method for local opti­miza­tion with equal­i­ty and non-equal­i­ty con­straints (not includ­ed to the pub­lic release due to the license restric­tions)
    • Con­ju­gat­ed gra­di­ents (CG) for uncon­strained opti­miza­tion 
  • Empir­i­cal poten­tials and force fields for ener­gy cal­cu­la­tions 
    • Lennard-Jonnes 
    • Pair­wise n-m poten­tials 
    • Clas­si­cal metal­lic poten­tial of Gup­ta 
    • Clas­si­cal metal­lic poten­tial of Sut­ton-Chen 
    • n-com­po­nent short-range Gauss­ian poten­tial cor­rec­tion which can be applied to oth­er poten­tials 
    • Angu­lar cor­rec­tion poten­tial which can be applied to oth­er poten­tials
    • User-defined poten­tial
    • ReaxFF force field 
  • Cal­cu­la­tions with 1D, 2D, 3D peri­od­ic bound­ary con­di­tions or with­out them 
  • Coor­di­nates for the struc­ture descrip­tions 
    • Carte­sian coor­di­nates 
    • Gauss­ian Z-matrix with or with­out vari­ables and con­stants 
    • Frac­tion­al coor­di­nates and super­cell descrip­tion for peri­od­ic cal­cu­la­tions 
  • Cal­cu­la­tions of vibra­tional fre­quen­cies and nor­mal modes can be per­formed auto­mat­i­cal­ly for all locat­ed LM 
  • IRC relax­ation to clos­est LM in the case of imag­i­nary fre­quen­cies detect­ed can be per­formed auto­mat­i­cal­ly for all opti­mized struc­tures 
  • “Clus­ter growth” mode 
    • Auto­mat­ic struc­ture opti­miza­tion of atom­ic clus­ters in the select­ed range of nuclear­i­ties 
    • Sav­ing of all or select­ed LMs found 
  • Poten­tial para­me­ters fit­ting by exper­i­men­tal or DFT cal­cu­la­tion data against 
    • Clus­ter mor­phol­o­gy com­par­i­son (algo­rithm of [Chevrot et al., JCP, 2011, 132, 084110]) 
    • Select­ed geom­e­try para­me­ters 
    • Ener­gy 
    • Vibra­tional fre­quen­cies 
    • Poten­tial curve 
    • Abil­i­ty for ReaxFF para­me­ters fit­ting 
  • Par­al­leliza­tion 
    • MPI for ABC algo­rithm in geom­e­try and poten­tial para­me­ter opti­miza­tion modes
  •  Inter­faces to exter­nal serv­er pro­grams
    • LAMMPS (work­ing in opti­miza­tion mode with or with­out peri­od­ic bound­ary con­di­tions)
    • G03/09

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