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 mdi connect label LOOP units lj atom_style atomic read_data data.series.${rho} read_data data.series.0.7 Reading data file ... orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.003 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 Loop time of 1.919e-06 on 1 procs for 0 steps with 500 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.919e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes clear next rho jump SELF LOOP units lj atom_style atomic read_data data.series.${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 = 0.003 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 Loop time of 1.141e-06 on 1 procs for 0 steps with 500 atoms 87.6% 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 | | 1.141e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] 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 = 0.002 seconds displace_atoms all random 0.1 0.1 0.1 48294 Displacing atoms ... neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 Loop time of 1.019e-06 on 1 procs for 0 steps with 500 atoms 98.1% 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 | | 1.019e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes clear next rho jump SELF LOOP mdi exit Total wall time: 0:00:00