Add new potential to LAMMPS

The goal of a project is to implement the new type of interatomic potentials (create a new pair_style) into the LAMMPS software package ([login to view URL]). Currently, with this type of interatomic potentials, only one homemade package for Molecular Dynamics simulation written on Fortran can work (in the pinned [login to view URL] archive). Within this package, there are working Fortran subroutines for reading the potential files (stored in read_pot_ls.f file) and for calculation of energy and forces (stored in e_force_ls.f, e_force_fi_emb.f, and e_force_g3.f files) with such type of potentials. There is a need to translate these subroutines into the methods of new LAMMPS class that should be created in order to add the new pair_style, or at least to make them correctly callable from corresponding methods. The scientific articles describing this type of potentials are also pinned.

The ideal candidate for this project should have experience with adding new styles into the LAMMPS package or have a clear and detailed understanding of how this package works on the program level (i.e. where and when the instances of the classes are created and class methods are called), have good skills in programming on both C++ and Fortran languages, and, desirably, have some experience in linking of Fortran subroutines to C++ programs.

Beceriler: C++ Programlama, Fortran, Programlama, Object Oriented Programming (OOP)

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İşveren Hakkında:
( 0 değerlendirme ) Russian Federation

Proje NO: #27583864

Bu iş için 4 freelancer ortalamada $1375 teklif veriyor


Dear Hiring Manager, I am very experienced Fortran developer. C++ and Python belong to my staff too. My direct field of expertise is density-functional-theory based simulations. I didn't work with LAMMPS before, but Daha Fazla

$1200 USD in 14 gün içinde
(1 Yorum)

Hi I understood your need . I want to do for you. thanks

$1400 USD in 7 gün içinde
(5 Değerlendirme)

Hi I am a developer/researcher in applied mathematics (worked 5 years in an applied mathematics center) with several years of experience in computational physics and CFD (I have PhD in CFD). Two decades of C++ program Daha Fazla

$1450 USD in 7 gün içinde
(0 Değerlendirme)

Добрый день. Предлагаю свой опыт: Физика, СПП, Фортран, моделирование различных процессов, калибровки моделей (построение модели, процедуры оптимизации) С уважением, Николай

$1450 USD in 7 gün içinde
(0 Değerlendirme)