https://github.com/delton137/PIMD
Tip revision: bd89c289b14aa19a02f2676bcfba4a1e46bbb1f9 authored by Daniel C. Elton on 05 January 2018, 16:07:16 UTC
add PBS script for Torque etc on HPC
add PBS script for Torque etc on HPC
Tip revision: bd89c28
| File | Mode | Size |
|---|---|---|
| PES_fitter | ||
| input_coords | ||
| input_files | ||
| manual | ||
| mon_geometry_tester | ||
| pot_ttm | ||
| .gitignore | -rw-r--r-- | 36 bytes |
| 32_CP2K.xyz | -rw-r--r-- | 4.0 KB |
| 32h2o.fdf | -rw-r--r-- | 4.9 KB |
| 5h2o.fdf | -rw-r--r-- | 2.3 KB |
| 64h2o.fdf | -rw-r--r-- | 8.4 KB |
| 64h2o0.fdf | -rw-r--r-- | 8.4 KB |
| H.psf | -rw-r--r-- | 121.4 KB |
| InputOutput.f90 | -rwxr-xr-x | 39.0 KB |
| Langevin.f90 | -rwxr-xr-x | 3.3 KB |
| MD.f90 | -rw-r--r-- | 12.8 KB |
| MPI.f90 | -rwxr-xr-x | 3.4 KB |
| Makefile | -rw-r--r-- | 1.5 KB |
| NormalModes.f90 | -rwxr-xr-x | 11.8 KB |
| Nose_Hoover.f90 | -rwxr-xr-x | 5.0 KB |
| O.psf | -rw-r--r-- | 144.7 KB |
| PIMD.f90 | -rwxr-xr-x | 3.3 KB |
| RDF_mod.f90 | -rw-r--r-- | 5.4 KB |
| README.md | -rw-r--r-- | 1.8 KB |
| consts.f90 | -rwxr-xr-x | 3.6 KB |
| dans_timer.f90 | -rwxr-xr-x | 5.9 KB |
| diffusion_calculator.f90 | -rw-r--r-- | 5.2 KB |
| dimer.fdf | -rw-r--r-- | 1.8 KB |
| dip_ttm.f90 | -rwxr-xr-x | 11.9 KB |
| estimators.f90 | -rw-r--r-- | 4.6 KB |
| ewald.f90 | -rwxr-xr-x | 14.8 KB |
| force_calc.f90 | -rwxr-xr-x | 10.0 KB |
| four1.f | -rwxr-xr-x | 1.4 KB |
| fsiesta_pipes.f90 | -rw-r--r-- | 14.8 KB |
| geometry_calculator.f90 | -rw-r--r-- | 9.6 KB |
| input128.inp | -rw-r--r-- | 2.6 KB |
| input32.inp | -rw-r--r-- | 2.6 KB |
| input5.inp | -rw-r--r-- | 2.7 KB |
| input64.inp | -rw-r--r-- | 2.6 KB |
| input_file_reader.f90 | -rw-r--r-- | 14.0 KB |
| input_new_64.inp | -rw-r--r-- | 1.9 KB |
| inputmonomer.inp | -rw-r--r-- | 2.7 KB |
| lun_management.f90 | -rw-r--r-- | 4.9 KB |
| main_stuff.f90 | -rwxr-xr-x | 14.5 KB |
| math.f90 | -rwxr-xr-x | 15.1 KB |
| monomer.fdf | -rw-r--r-- | 1.7 KB |
| monomer.inp | -rw-r--r-- | 2.7 KB |
| out_test_coord.xyz | -rw-r--r-- | 39.5 KB |
| pbs_run.sh | -rw-r--r-- | 141 bytes |
| pflush.f90 | -rw-r--r-- | 2.8 KB |
| pot_ttm.f90 | -rwxr-xr-x | 24.2 KB |
| run.sh | -rw-r--r-- | 408 bytes |
| spectral_properties.f90 | -rw-r--r-- | 10.5 KB |
| system_mod.f90 | -rwxr-xr-x | 2.1 KB |
| test_input.inp | -rw-r--r-- | 1.9 KB |
