https://github.com/nickjer/meamzilla
Molecular dynamics potential fitting code. Fits a classical potential to a configuration database of ab-initio forces, energies, and stresses.
https://github.com/nickjer/meamzilla
Last synced: over 1 year ago
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Molecular dynamics potential fitting code. Fits a classical potential to a configuration database of ab-initio forces, energies, and stresses.
- Host: GitHub
- URL: https://github.com/nickjer/meamzilla
- Owner: nickjer
- Created: 2013-06-17T04:05:35.000Z (about 13 years ago)
- Default Branch: master
- Last Pushed: 2015-11-01T21:30:06.000Z (over 10 years ago)
- Last Synced: 2025-01-13T20:14:32.099Z (over 1 year ago)
- Language: C++
- Size: 316 KB
- Stars: 1
- Watchers: 3
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
Meamzilla
=========
Molecular dynamics potential fitting code. Fits a classical potential to a configuration database of ab-initio forces, energies, and stresses.
Requirements
============
1. gcc 4.7.2+ (due to C++11 in the code)
2. MPI
3. MKL / ACML / LibSci
Installation
============
Edit the Makefile with proper C++ compiler and libraries. There are a few example Makefile's provided for a variety of supercomputers. Then type:
```bash
make
```
or for a multicore machine...
```bash
make -j [jobs]
```