LAMMPS (2 Jun 2022) # 3d Lennard-Jones melt - MDI driver script variable x index 5 variable y index 5 variable z index 5 variable rho index 0.7 0.8 0.9 label LOOP units lj atom_style atomic read_data data.series.${rho} read_data data.series.0.7 Reading data file ... orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.004 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes compute 1 all pressure NULL virial thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) 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 = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.729e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 31.374 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes clear next rho jump SELF LOOP units lj atom_style atomic read_data data.series.${rho} read_data data.series.0.8 Reading data file ... orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.004 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes compute 1 all pressure NULL virial thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) 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 = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.135 | 3.135 | 3.135 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms 139.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.434e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18734 ave 18734 max 18734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18734 Ave neighs/atom = 37.468 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes clear next rho jump SELF LOOP units lj atom_style atomic read_data data.series.${rho} read_data data.series.0.9 Reading data file ... orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.003 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes compute 1 all pressure NULL virial thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) 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 = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms 134.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.483e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20023 Ave neighs/atom = 40.046 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes clear next rho jump SELF LOOP Total wall time: 0:00:00