LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -37.5308 0) to (8.84523 37.5308 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89682 6.25452 5.1068 Created 152 atoms create_atoms CPU = 0.000602961 secs 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89682 6.25452 5.1068 Created 152 atoms create_atoms CPU = 0.000400066 secs 152 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 288 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.928 | 4.928 | 4.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1197.5334 0 -1197.5334 -154.77434 1 0 -1197.5345 0 -1197.5345 -155.98429 Loop time of 0.0133319 on 1 procs for 1 steps with 288 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 = -1197.53340325 -1197.53340325 -1197.53448593 Force two-norm initial, final = 0.245071 0.0751393 Force max component initial, final = 0.0612645 0.0176497 Final line search alpha, max atom move = 1 0.0176497 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013113 | 0.013113 | 0.013113 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.104e-05 | | | 0.46 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 109536 ave 109536 max 109536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109536 Ave neighs/atom = 380.333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.928 | 4.928 | 4.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1197.5345 0 -1197.5345 -155.98429 3390.5887 2 0 -1197.5345 0 -1197.5345 -86.112352 3390.4517 Loop time of 0.0139279 on 1 procs for 1 steps with 288 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 = -1197.53448593 -1197.53448593 -1197.53448983 Force two-norm initial, final = 0.259881 0.0779757 Force max component initial, final = 0.175915 0.0176199 Final line search alpha, max atom move = 0.00568457 0.000100162 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01345 | 0.01345 | 0.01345 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003319 | | | 2.38 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 109536 ave 109536 max 109536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109536 Ave neighs/atom = 380.333 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1197.5345 0 -1197.5345 -86.112352 Loop time of 2.14577e-06 on 1 procs for 0 steps with 288 atoms 139.8% 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 109536 ave 109536 max 109536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109536 Ave neighs/atom = 380.333 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) = 5.066 | 5.066 | 5.066 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 -1197.5345 -1197.5345 8.8450534 75.061506 5.106694 -86.112352 -86.112352 7.1100053 -272.55707 7.1100053 2.5532491 104.3136 Loop time of 1.90735e-06 on 1 procs for 0 steps with 288 atoms 157.3% 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54768 ave 54768 max 54768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109536 ave 109536 max 109536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109536 Ave neighs/atom = 380.333 Neighbor list builds = 0 Dangerous builds = 0 288 -1197.534489828 eV 2.55324913263471 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00