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 = 4.047 4.047 4.047 Created orthogonal box = (0 -45.2509 0) to (45.2468 45.2509 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70567 4.70567 4.047 Created 502 atoms create_atoms CPU = 0.000277042 secs 502 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70567 4.70567 4.047 Created 502 atoms create_atoms CPU = 0.000123024 secs 502 atoms in group lower Displacing atoms ... 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 13 26 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 20 atoms, new total = 984 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 13 26 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3276.6893 0 -3276.6893 214.52078 208 0 -3294.6058 0 -3294.6058 -7845.9208 Loop time of 6.81461 on 1 procs for 208 steps with 984 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3276.68934185 -3294.60584892 -3294.60584892 Force two-norm initial, final = 17.8817 5.02826e-06 Force max component initial, final = 4.00612 5.99275e-07 Final line search alpha, max atom move = 1 5.99275e-07 Iterations, force evaluations = 208 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7871 | 6.7871 | 6.7871 | 0.0 | 99.60 Neigh | 0.0030389 | 0.0030389 | 0.0030389 | 0.0 | 0.04 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009743 | | | 0.14 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41872 ave 41872 max 41872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83744 ave 83744 max 83744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83744 Ave neighs/atom = 85.1057 Neighbor list builds = 1 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208 0 -3294.6058 0 -3294.6058 -7845.9208 16572.13 1208 0 -3294.8693 0 -3294.8693 -2084.2293 16446.085 Loop time of 31.865 on 1 procs for 1000 steps with 984 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 = -3294.60584892 -3294.86932704 -3294.86932705 Force two-norm initial, final = 95.1688 0.012054 Force max component initial, final = 73.6569 0.011091 Final line search alpha, max atom move = 0.228122 0.00253009 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.582 | 31.582 | 31.582 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062082 | 0.062082 | 0.062082 | 0.0 | 0.19 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2213 | | | 0.69 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41864 ave 41864 max 41864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83728 ave 83728 max 83728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83728 Ave neighs/atom = 85.0894 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 13 26 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3294.8693 0 -3294.8693 -2084.2293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41920 ave 41920 max 41920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83840 ave 83840 max 83840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83840 Ave neighs/atom = 85.2033 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) = 10.93 | 10.93 | 10.93 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 -3294.8693 -3294.8693 45.120008 90.501755 4.0275075 -2084.2293 -2084.2293 -1.0774535 -6251.4055 -0.20497031 2.4394902 658.49754 Loop time of 1.90735e-06 on 1 procs for 0 steps with 984 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 | | 1.907e-06 | | |100.00 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41920 ave 41920 max 41920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83840 ave 83840 max 83840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83840 Ave neighs/atom = 85.2033 Neighbor list builds = 0 Dangerous builds = 0 984 -3294.86932704768 eV 2.43949018679413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38