Spaces:
Sleeping
Sleeping
| log ${name}_eq1.log | |
| #################################### | |
| # 1st stage equilibration | |
| #################################### | |
| echo screen | |
| units real | |
| atom_style full | |
| boundary p p p | |
| bond_style harmonic | |
| angle_style harmonic | |
| dihedral_style fourier | |
| improper_style cvff | |
| # Turn off coulomb interaction | |
| pair_style lj/cut 8.0 | |
| pair_modify mix arithmetic | |
| special_bonds amber | |
| neighbor 3.0 bin | |
| neigh_modify delay 0 | |
| #neigh_modify delay 0 every 1 check yes | |
| kspace_style none | |
| read_data ../../MODEL/${name}/amorphous_polymer_${name}.lmps | |
| #dump 1 all xtc 1000 ${name}_lmp_eq1.xtc | |
| #dump_modify 1 unwrap yes | |
| thermo 1000 | |
| thermo_style custom step temp press etotal ke pe ebond eangle edihed eimp evdwl ecoul elong vol density lx ly lz | |
| thermo_modify flush yes | |
| #restart 100000 ${name}_lmp1.rst ${name}_lmp2.rst | |
| # Minimization | |
| min_style sd | |
| minimize 1.0e-6 1.0e-7 10000 10000 | |
| min_style fire | |
| minimize 1.0e-6 1.0e-7 10000 10000 | |
| #minimize 0.001 0.001 10000 100000 | |
| #undump 1 | |
| reset_timestep 0 | |
| # 1st step: NVT | |
| timestep 0.1 | |
| fix NVT1 all nvt temp 100 100 $(100.0*dt) | |
| run 20000 | |
| unfix NVT1 | |
| # 2nd step: NVT, T rising | |
| timestep 1.0 | |
| fix SHAKE1 all shake 1e-4 1000 0 m 1.0 | |
| fix NVT2 all nvt temp 100 1000 $(100.0*dt) | |
| run 1000000 | |
| unfix NVT2 | |
| # 3rd step: NPT, P and T const. | |
| fix NPT1 all npt temp 1000 1000 $(100.0*dt) iso 0.1 0.1 $(1000.0*dt) | |
| run 50000 | |
| unfix NPT1 | |
| # 4th step: NPT, P rising | |
| fix NPT2 all npt temp 1000 1000 $(100.0*dt) iso 0.1 500.0 $(1000.0*dt) | |
| run 1000000 | |
| unfix NPT2 | |
| write_data ${name}_eq1.data | |
| clear | |