forked from lijiext/lammps
60b9627657
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|---|---|---|
| .. | ||
| README | ||
| Si.sw | ||
| final.sivac | ||
| in.cg | ||
| in.fire | ||
| in.fire_mod | ||
| in.fire_mod_old | ||
| in.fire_old | ||
| in.neb.sivac.fire | ||
| in.neb.sivac.fire_mod | ||
| in.neb.sivac.fire_mod_old | ||
| in.neb.sivac.fire_old | ||
| in.neb.sivac.qm | ||
| initial.sivac | ||
| log.09Janv20.cg.g++.1 | ||
| log.09Janv20.fire.g++.1 | ||
| log.09Janv20.fire_mod.g++.1 | ||
| log.09Janv20.fire_mod_old.g++.1 | ||
| log.09Janv20.fire_old.g++.1 | ||
| log.09Janv20.neb.fire.g++.4 | ||
| log.09Janv20.neb.fire.g++.8 | ||
| log.09Janv20.neb.fire_mod.g++.4 | ||
| log.09Janv20.neb.fire_mod.g++.8 | ||
| log.09Janv20.neb.fire_mod_old.g++.4 | ||
| log.09Janv20.neb.fire_mod_old.g++.8 | ||
| log.09Janv20.neb.fire_old.g++.4 | ||
| log.09Janv20.neb.fire_old.g++.8 | ||
| log.09Janv20.neb.qm.g++.4 | ||
| log.09Janv20.neb.qm.g++.8 | ||
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