ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
dc0b0d8be82c70131ba12e90c35bea12e422b520
lammps/examples/fire
History
Axel Kohlmeyer a155ef8695 add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
..
data.fe
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
FeTiC.meam
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
FeTiClibrary.meam
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
final.sivac
New example folder for fire
2020-01-29 17:31:20 +01:00
in.abcfire
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
in.abcfire_mod
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
in.cg
remove min style fire/old
2023-01-11 07:33:16 -05:00
in.fire
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
in.fire_mod
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
in.meam.abcfire
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
in.meam.fire
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
in.neb.sivac.abcfire
remove min style fire/old
2023-01-11 07:33:16 -05:00
in.neb.sivac.abcfire_mod
remove min style fire/old
2023-01-11 07:33:16 -05:00
in.neb.sivac.fire
remove min style fire/old
2023-01-11 07:33:16 -05:00
in.neb.sivac.fire_mod
remove min style fire/old
2023-01-11 07:33:16 -05:00
in.neb.sivac.qm
remove min style fire/old
2023-01-11 07:33:16 -05:00
initial.sivac
New example folder for fire
2020-01-29 17:31:20 +01:00
log.10Jan22.abcfire_mod.g++.1
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.abcfire_mod.g++.4
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.abcfire.g++.1
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.abcfire.g++.4
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.cg.g++.1
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.cg.g++.4
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.fire_mod.g++.1
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.fire_mod.g++.4
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.fire.g++.1
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.fire.g++.4
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
log.10Jan22.neb.sivac.abcfire.g++.4
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.abcfire.g++.8
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.fire_mod.g++.4
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.fire_mod.g++.8
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.fire.g++.4
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.fire.g++.8
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.qm.g++.4
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.10Jan22.neb.sivac.qm.g++.8
remove min style fire/old
2023-01-11 07:33:16 -05:00
log.12Jan22.meam.abcfire.g++.1
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
log.12Jan22.meam.abcfire.g++.4
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
log.12Jan22.meam.fire.g++.1
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
log.12Jan22.meam.fire.g++.4
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
README
New example folder for fire
2020-01-29 17:31:20 +01:00
Si.sw
New example folder for fire
2020-01-29 17:31:20 +01:00

README 

These examples are similar to those in the "min" and "neb" folders.
Each example can be run with the following minimization style:
- quickmin:                             qm
- fire:  	                        fire
- fire with optimized options:          fire_mod
- fire with min_modify options to
  reproduce fire/old:                   fire_mod_old
- fire/old (previous implementation):   fire_old

Run the NEB examples as:

mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.qm
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod_old
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_old

mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.qm
mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire
mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod
mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod_old
mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_old