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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -41.9368 0) to (13.9778 41.9368 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.11112 4.11112 3.39012 Created 103 atoms create_atoms CPU = 0.000165939 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.11112 4.11112 3.39012 Created 103 atoms create_atoms CPU = 3.88622e-05 secs 103 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 206 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8741.2446 0 8741.2446 27228988 68 0 -7304.8007 0 -7304.8007 382452.73 Loop time of 0.250047 on 1 procs for 68 steps with 206 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 = 8741.24458565 -7304.794836 -7304.80069689 Force two-norm initial, final = 68911 1.17399 Force max component initial, final = 27288.7 0.252168 Final line search alpha, max atom move = 0.346034 0.0872586 Iterations, force evaluations = 68 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23828 | 0.23828 | 0.23828 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099971 | 0.0099971 | 0.0099971 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001766 | | | 0.71 Nlocal: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15472 ave 15472 max 15472 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: 383040 ave 383040 max 383040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383040 Ave neighs/atom = 1859.42 Neighbor list builds = 0 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.815 | 5.815 | 5.815 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -7304.8007 0 -7304.8007 382452.73 3974.4699 466 0 -7581.06 0 -7581.06 106774.93 3935.1207 Loop time of 1.12115 on 1 procs for 398 steps with 206 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 = -7304.80069689 -7581.05466355 -7581.05996521 Force two-norm initial, final = 1525.82 40.2187 Force max component initial, final = 1520.93 32.8661 Final line search alpha, max atom move = 0.000299613 0.00984709 Iterations, force evaluations = 398 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98522 | 0.98522 | 0.98522 | 0.0 | 87.88 Neigh | 0.004909 | 0.004909 | 0.004909 | 0.0 | 0.44 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09392 | | | 8.38 Nlocal: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16474 ave 16474 max 16474 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: 390010 ave 390010 max 390010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390010 Ave neighs/atom = 1893.25 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.078 | 9.078 | 9.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7581.06 0 -7581.06 106774.93 Loop time of 9.53674e-07 on 1 procs for 0 steps with 206 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: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16084 ave 16084 max 16084 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: 389768 ave 389768 max 389768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389768 Ave neighs/atom = 1892.08 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) = 9.078 | 9.078 | 9.078 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 -7581.06 -7581.06 15.618726 83.873635 3.0039106 106774.93 106774.93 -9020.0167 341201.74 -11856.935 2.8566528 1915.8746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 206 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: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16084 ave 16084 max 16084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194884 ave 194884 max 194884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389768 ave 389768 max 389768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389768 Ave neighs/atom = 1892.08 Neighbor list builds = 0 Dangerous builds = 0 206 -7581.0599652055 eV 2.85665278729788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01