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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -66.6521 0) to (23.5638 66.6521 5.20437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32199 5.6895 5.20437 Created 658 atoms create_atoms CPU = 0.000640869 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32199 5.6895 5.20437 Created 658 atoms create_atoms CPU = 0.000467062 secs 658 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 47 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5511.5018 0 -5511.5018 2016.1639 45 0 -5545.9414 0 -5545.9414 -8349.7373 Loop time of 0.116974 on 1 procs for 45 steps with 1304 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5511.50181844 -5545.9363141 -5545.94136835 Force two-norm initial, final = 35.3294 0.208301 Force max component initial, final = 8.50321 0.0184997 Final line search alpha, max atom move = 1 0.0184997 Iterations, force evaluations = 45 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10987 | 0.10987 | 0.10987 | 0.0 | 93.93 Neigh | 0.002476 | 0.002476 | 0.002476 | 0.0 | 2.12 Comm | 0.002347 | 0.002347 | 0.002347 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002281 | | | 1.95 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 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: 70944 ave 70944 max 70944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70944 Ave neighs/atom = 54.4049 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -5545.9414 0 -5545.9414 -8349.7373 16347.717 48 0 -5546.0365 0 -5546.0365 -3702.9129 16293.799 Loop time of 0.00801516 on 1 procs for 3 steps with 1304 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5545.94136835 -5546.03547498 -5546.03645517 Force two-norm initial, final = 77.9707 0.697724 Force max component initial, final = 64.5537 0.556144 Final line search alpha, max atom move = 0.000191761 0.000106647 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073323 | 0.0073323 | 0.0073323 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000541 | | | 6.75 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 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: 71080 ave 71080 max 71080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71080 Ave neighs/atom = 54.5092 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.807 | 4.807 | 4.807 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5546.0365 0 -5546.0365 -3702.9129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 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: 71136 ave 71136 max 71136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71136 Ave neighs/atom = 54.5521 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) = 4.807 | 4.807 | 4.807 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 -5546.0365 -5546.0365 23.539398 133.30425 5.1925778 -3702.9129 -3702.9129 54.629281 -11198.092 34.723921 2.4413676 509.65201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35568 ave 35568 max 35568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71136 ave 71136 max 71136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71136 Ave neighs/atom = 54.5521 Neighbor list builds = 0 Dangerous builds = 0 1304 -5546.03645516524 eV 2.44136755562017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00