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Name Date Size #Lines LOC

..30-Sep-2021-

READMEH A D30-Sep-20211 KiB2419

Si.swH A D30-Sep-2021782 1915

final.sivacH A D30-Sep-2021212 98

in.cgH A D30-Sep-2021769 4631

in.fireH A D30-Sep-2021771 4631

in.fire_modH A D30-Sep-2021812 4732

in.fire_mod_oldH A D30-Sep-2021977 4934

in.fire_oldH A D30-Sep-2021775 4631

in.neb.sivac.fireH A D30-Sep-20211.6 KiB7952

in.neb.sivac.fire_modH A D30-Sep-20211.7 KiB7953

in.neb.sivac.fire_mod_oldH A D30-Sep-20211.8 KiB8155

in.neb.sivac.fire_oldH A D30-Sep-20211.6 KiB7952

in.neb.sivac.qmH A D30-Sep-20211.6 KiB7952

initial.sivacH A D30-Sep-202177.1 KiB1,0431,034

log.09Janv20.cg.g++.1H A D30-Sep-20216 KiB156132

log.09Janv20.fire.g++.1H A D30-Sep-20217.3 KiB173149

log.09Janv20.fire_mod.g++.1H A D30-Sep-20216.5 KiB162138

log.09Janv20.fire_mod_old.g++.1H A D30-Sep-202120 KiB343319

log.09Janv20.fire_old.g++.1H A D30-Sep-202119.6 KiB339315

log.09Janv20.neb.fire.g++.4H A D30-Sep-20212.3 KiB1615

log.09Janv20.neb.fire.g++.8H A D30-Sep-20213 KiB1514

log.09Janv20.neb.fire_mod.g++.4H A D30-Sep-20211.9 KiB1413

log.09Janv20.neb.fire_mod.g++.8H A D30-Sep-20213 KiB1514

log.09Janv20.neb.fire_mod_old.g++.4H A D30-Sep-20214 KiB2423

log.09Janv20.neb.fire_mod_old.g++.8H A D30-Sep-20216.4 KiB2625

log.09Janv20.neb.fire_old.g++.4H A D30-Sep-20214 KiB2423

log.09Janv20.neb.fire_old.g++.8H A D30-Sep-20216.4 KiB2625

log.09Janv20.neb.qm.g++.4H A D30-Sep-20213 KiB1918

log.09Janv20.neb.qm.g++.8H A D30-Sep-20215.2 KiB2221

README

1These examples are similar to those in the "min" and "neb" folders.
2Each example can be run with the following minimization style:
3- quickmin:                             qm
4- fire:  	                        fire
5- fire with optimized options:          fire_mod
6- fire with min_modify options to
7  reproduce fire/old:                   fire_mod_old
8- fire/old (previous implementation):   fire_old
9
10Run the NEB examples as:
11
12mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.qm
13mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire
14mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod
15mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod_old
16mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_old
17
18mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.qm
19mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire
20mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod
21mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod_old
22mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_old
23
24