LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 Created orthogonal box = (0 -46.2539 0) to (32.7039 46.2539 5.13891) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05627 6.2809 5.13891 Created 650 atoms create_atoms CPU = 0.000560999 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05627 6.2809 5.13891 Created 650 atoms create_atoms CPU = 0.000423908 secs 650 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 11 31 2 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5234.901 0 -5234.901 4294.5632 64 0 -5272.4333 0 -5272.4333 -6499.8927 Loop time of 104.648 on 1 procs for 64 steps with 1288 atoms 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5234.9009521 -5272.42858476 -5272.43330233 Force two-norm initial, final = 41.0224 0.201937 Force max component initial, final = 10.1987 0.0287228 Final line search alpha, max atom move = 1 0.0287228 Iterations, force evaluations = 64 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.64 | 104.64 | 104.64 | 0.0 | 99.99 Neigh | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 0.00 Comm | 0.0041745 | 0.0041745 | 0.0041745 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00334 | | | 0.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5253 ave 5253 max 5253 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: 100072 ave 100072 max 100072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100072 Ave neighs/atom = 77.6957 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5272.4333 0 -5272.4333 -6499.8927 15547.066 67 0 -5272.4955 0 -5272.4955 -2658.7846 15504.887 Loop time of 6.29374 on 1 procs for 3 steps with 1288 atoms 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5272.43330233 -5272.495343 -5272.49548292 Force two-norm initial, final = 63.8114 0.20923 Force max component initial, final = 48.9544 0.0422043 Final line search alpha, max atom move = 0.000672969 2.84021e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.293 | 6.293 | 6.293 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005682 | | | 0.01 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 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: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100004 Ave neighs/atom = 77.6429 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5272.4955 0 -5272.4955 -2658.7846 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1288 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 | | 1.192e-06 | | |100.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 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: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100004 Ave neighs/atom = 77.6429 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.169 | 5.169 | 5.169 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 -5272.4955 -5272.4955 32.650881 92.507737 5.1332883 -2658.7846 -2658.7846 -0.11416482 -7971.8833 -4.3563456 2.368707 494.68892 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1288 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 | | 1.192e-06 | | |100.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50002 ave 50002 max 50002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100004 Ave neighs/atom = 77.6429 Neighbor list builds = 0 Dangerous builds = 0 1288 -1989.22721300673 eV 2.368707002571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:55