LAMMPS (8 Feb 2023) using 1 OpenMP thread(s) per MPI task units real atom_style bond boundary f p p region box block -5.000000000000001 5.000000000000001 -5 5 -5 5 create_box 1 box bond/types 1 extra/bond/per/atom 1 extra/special/per/atom 1 Created orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid pair_style zero 5.0 pair_coeff * * mass * 1.0 bond_style zero bond_coeff * 1.0 create_atoms 1 single -4.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) create_atoms CPU = 0.000 seconds create_atoms 1 single 4.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) create_atoms CPU = 0.000 seconds create_atoms 1 single -5.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) create_atoms CPU = 0.000 seconds create_atoms 1 single 5.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) create_atoms CPU = 0.000 seconds create_bonds single/bond 1 3 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds create_bonds single/bond 1 4 2 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds group move id 1:2 2 atoms in group move write_restart walltest.restart System init for write_restart ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard variable name string wall-harmonic include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.001 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/harmonic xlo -5.0 100 0.0 4.0 xhi 5.0 100 1.0 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 1800 1800 0 1 16146.37291 6600.295604 144.3878119 1652.527054 1796.914866 0 2 59294.04011 24238.149 530.232812 1258.437705 1788.670517 0 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 Loop time of 7.6828e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-harmonic include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/lepton xlo -5.0 "k*(r-rc)^2;k=100.0" 4.0 xhi 5.0 "k*(r-rc)^2;k=100.0" 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 1800 1800 0 1 16146.37291 6600.295604 144.3878119 1652.527054 1796.914866 0 2 59294.04011 24238.149 530.232812 1258.437705 1788.670517 0 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 Loop time of 0.00134915 on 1 procs for 5 steps with 4 atoms variable name string bond-harmonic include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g bond_style harmonic bond_coeff 1 100 4.0 run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Communication cutoff 7 is shorter than a bond length based estimate of 8. This may lead to errors. (src/comm.cpp:723) Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 27427.366 0 1800 1800 900 1 16146.37291 36178.74173 144.3878119 1652.527054 1796.914866 826.263527 2 59294.04011 58444.6962 530.232812 1258.437705 1788.670517 629.2188524 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 194283.6024 91313.53086 1737.367544 25.51012833 1762.877672 12.75506417 Loop time of 4.6572e-05 on 1 procs for 5 steps with 4 atoms variable name string pair-harmonic include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g pair_style harmonic/cut pair_coeff 1 1 100 4.0 run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair harmonic/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 27427.366 0 1800 1800 900 1 16146.37291 36178.74173 144.3878119 1652.527054 1796.914866 826.263527 2 59294.04011 58444.6962 530.232812 1258.437705 1788.670517 629.2188524 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 170540.4005 97560.47089 1525.045619 190.8165235 1715.862142 178.0614593 Loop time of 8.4058e-05 on 1 procs for 5 steps with 4 atoms variable eps index 0.02 variable sig index 2.0 variable name string wall-lj126 include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/lj126 xlo -5.0 ${eps} ${sig} 4.0 xhi 5.0 ${eps} ${sig} 4.0 fix 1 move wall/lj126 xlo -5.0 0.02 ${sig} 4.0 xhi 5.0 ${eps} ${sig} 4.0 fix 1 move wall/lj126 xlo -5.0 0.02 2.0 4.0 xhi 5.0 ${eps} ${sig} 4.0 fix 1 move wall/lj126 xlo -5.0 0.02 2.0 4.0 xhi 5.0 0.02 ${sig} 4.0 fix 1 move wall/lj126 xlo -5.0 0.02 2.0 4.0 xhi 5.0 0.02 2.0 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 645.1224609 645.1224609 0 1 178153.8707 72825.53278 1593.128544 0.2259591031 1593.354503 0 2 178262.3593 72869.88065 1594.098696 -0.02237405364 1594.076322 0 3 178259.9436 72868.89314 1594.077094 -0.003385746252 1594.073708 0 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) Loop time of 4.3942e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-lj126 include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/lepton xlo -5.0 "4.0*epsilon*((sigma/r)^12 - (sigma/r)^6);epsilon=v_eps;sigma=v_sig" 4.0 xhi 5.0 "4.0*epsilon*((sigma/r)^12 - (sigma/r)^6);epsilon=v_eps;sigma=v_sig" 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 645.1224609 645.1224609 0 1 178153.8707 72825.53278 1593.128544 0.2259591031 1593.354503 0 2 178262.3593 72869.88065 1594.098696 -0.02237405364 1594.076322 0 3 178259.9436 72868.89314 1594.077094 -0.003385746252 1594.073708 0 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) Loop time of 0.00298781 on 1 procs for 5 steps with 4 atoms variable name string pair-lj126 include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g pair_style lj/cut 4.0 pair_coeff 1 1 ${eps} ${sig} pair_coeff 1 1 0.02 ${sig} pair_coeff 1 1 0.02 2.0 pair_modify shift yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 178343.7047 0 645.1224609 645.1224609 322.5612305 1 178153.8707 72925.96146 1593.128544 0.2259591031 1593.354503 0.1129795516 2 178262.3593 72867.28485 1594.098696 -0.02237405364 1594.076322 -0.01118702682 3 178260.8147 72867.80305 1594.084884 -0.007499601847 1594.077384 -0.005806728722 4 176007.6835 72778.53677 1573.936415 2.772305717 1576.708721 2.772305717 5 1.132219912e+27 4.628275436e+26 1.012479748e+25 3.761972158e+12 1.012479748e+25 3.761972158e+12 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) Loop time of 4.4455e-05 on 1 procs for 5 steps with 4 atoms variable d0 index 20.0 variable al index 2.0 variable r0 index 1.2 variable name string wall-morse include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/morse xlo -5.0 ${d0} ${al} ${r0} 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 ${al} ${r0} 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 2.0 ${r0} 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 2.0 1.2 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 2.0 1.2 4.0 xhi 5.0 20.0 ${al} ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 2.0 1.2 4.0 xhi 5.0 20.0 2.0 ${r0} 4.0 fix 1 move wall/morse xlo -5.0 20.0 2.0 1.2 4.0 xhi 5.0 20.0 2.0 1.2 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 Loop time of 7.6505e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-morse include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g fix 1 move wall/lepton xlo -5.0 "d0*(-1.0 + (1.0 - ralpha) * (1.0 - ralpha));ralpha=exp(-alpha*(r-r0));d0=v_d0;alpha=v_al;r0=v_r0" 4.0 xhi 5.0 "d0*(-1.0 + (1.0 - ralpha) * (1.0 - ralpha));ralpha=exp(-alpha*(r-r0));d0=v_d0;alpha=v_al;r0=v_r0" 4.0 fix_modify 1 energy yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 Loop time of 0.00266357 on 1 procs for 5 steps with 4 atoms variable name string bond-morse include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g bond_style morse bond_coeff 1 ${d0} ${al} ${r0} bond_coeff 1 20.0 ${al} ${r0} bond_coeff 1 20.0 2.0 ${r0} bond_coeff 1 20.0 2.0 1.2 run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 2683.187147 0 9.675661328 9.675661328 4.837830664 1 146.0893547 2514.939772 1.30639385 8.304067455 9.610461305 4.152033728 2 485.8091411 2063.804037 4.34431431 5.144839701 9.489154012 2.572419851 3 822.0828974 1456.368913 7.351418888 2.06858205 9.420000938 1.034291025 4 1018.806679 823.4383177 9.110607565 0.3120667313 9.422674297 0.1560333657 5 1050.331347 253.0262957 9.392514704 0.06784692056 9.460361624 0.03392346028 Loop time of 0.000120428 on 1 procs for 5 steps with 4 atoms variable name string pair-morse include wall.inc clear using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... restart file = 8 Feb 2023, LAMMPS = 8 Feb 2023 restoring atom style bond from restart orthogonal box = (-5 -5 -5) to (5 5 5) 1 by 1 by 1 MPI processor grid restoring pair style zero from restart restoring bond style zero from restart 4 atoms 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom compute pe move reduce sum c_ea special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 thermo_modify format float %14.10g fix 0 move nve # dump 1 all custom 1 ${name}.dump id x fx # dump_modify 1 format float %20.15g pair_style morse 4.0 pair_coeff 1 1 ${d0} ${al} ${r0} pair_coeff 1 1 20.0 ${al} ${r0} pair_coeff 1 1 20.0 2.0 ${r0} pair_coeff 1 1 20.0 2.0 1.2 pair_modify shift yes run 5 post no Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair morse, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 2683.187147 0 -30.02905654 -30.02905654 -15.01452827 1 146.0893547 2514.939772 1.30639385 -31.40065042 -30.09425657 -15.70032521 2 485.8091411 2063.804037 4.34431431 -34.55987817 -30.21556386 -17.27993908 3 822.0828974 1456.368913 7.351418888 -37.63613582 -30.28471693 -18.81806791 4 1018.806679 823.4383177 9.110607565 -39.39265114 -30.28204357 -19.69632557 5 1050.331347 253.0262957 9.392514704 -39.63687095 -30.24435625 -19.81843547 Loop time of 3.6356e-05 on 1 procs for 5 steps with 4 atoms shell rm -f walltest.restart Total wall time: 0:00:00