LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -61.9958 0) to (61.9917 61.9958 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58724 5.58724 4.06121 Created 933 atoms create_atoms CPU = 0.000378847 secs 933 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58724 5.58724 4.06121 Created 933 atoms create_atoms CPU = 0.000256062 secs 933 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4885.0923 0 -4885.0923 1602.9915 583 0 -4940.9163 0 -4940.9163 -6167.8438 Loop time of 11.4857 on 1 procs for 583 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4885.09232042 -4940.91632659 -4940.91632659 Force two-norm initial, final = 32.6831 2.25678e-05 Force max component initial, final = 6.46288 2.8938e-06 Final line search alpha, max atom move = 1 2.8938e-06 Iterations, force evaluations = 583 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 98.16 Neigh | 0.051823 | 0.051823 | 0.051823 | 0.0 | 0.45 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04995 | | | 0.43 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14960 ave 14960 max 14960 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 FullNghs: 411132 ave 411132 max 411132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411132 Ave neighs/atom = 223.441 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 583 0 -4940.9163 0 -4940.9163 -6167.8438 31216.329 1583 0 -4941.128 0 -4941.128 -2520.7369 31060.411 Loop time of 21.204 on 1 procs for 1000 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4940.91632659 -4941.12804494 -4941.12804528 Force two-norm initial, final = 118.842 0.0679689 Force max component initial, final = 91.0386 0.0487078 Final line search alpha, max atom move = 0.0305789 0.00148943 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.487 | 20.487 | 20.487 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5465 | | | 2.58 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14960 ave 14960 max 14960 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 FullNghs: 411400 ave 411400 max 411400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411400 Ave neighs/atom = 223.587 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.799 | 9.799 | 9.799 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4941.128 0 -4941.128 -2520.7369 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 9.537e-07 | | |100.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14960 ave 14960 max 14960 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 FullNghs: 411664 ave 411664 max 411664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411664 Ave neighs/atom = 223.73 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.799 | 9.799 | 9.799 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4941.128 -4941.128 61.835967 123.99159 4.051108 -2520.7369 -2520.7369 -1.1216115 -7558.5828 -2.5062206 2.5400021 786.76307 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1840 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 2.146e-06 | | |100.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14960 ave 14960 max 14960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205832 ave 205832 max 205832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411664 ave 411664 max 411664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411664 Ave neighs/atom = 223.73 Neighbor list builds = 0 Dangerous builds = 0 1840 -4941.12804527766 eV 2.54000207777136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32