LAMMPS (24 Dec 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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -76.419282 0.0000000) to (38.207616 76.419282 4.0499992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5808877 5.5808877 4.0499992 Created 714 atoms create_atoms CPU = 0.000 seconds 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5808877 5.5808877 4.0499992 Created 714 atoms create_atoms CPU = 0.000 seconds 714 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4730.5614 0 -4730.5614 3443.3955 51 0 -4750.3035 0 -4750.3035 140.6587 Loop time of 2.82587 on 1 procs for 51 steps with 1420 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4730.5614053987 -4750.30053281994 -4750.30347254202 Force two-norm initial, final = 22.184915 0.14750615 Force max component initial, final = 5.4961525 0.021099285 Final line search alpha, max atom move = 1.0000000 0.021099285 Iterations, force evaluations = 51 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8098 | 2.8098 | 2.8098 | 0.0 | 99.43 Neigh | 0.0084133 | 0.0084133 | 0.0084133 | 0.0 | 0.30 Comm | 0.0044456 | 0.0044456 | 0.0044456 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003176 | | | 0.11 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095.00 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111920.0 ave 111920 max 111920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111920 Ave neighs/atom = 78.816901 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4750.3035 0 -4750.3035 140.6587 23650.363 52 0 -4750.3055 0 -4750.3055 575.41261 23637.072 Loop time of 0.110361 on 1 procs for 1 steps with 1420 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 = -4750.30347254203 -4750.30347254203 -4750.30550368832 Force two-norm initial, final = 10.157057 0.49532640 Force max component initial, final = 7.7013257 0.33988608 Final line search alpha, max atom move = 0.00012984777 4.4133450e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10978 | 0.10978 | 0.10978 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001519 | 0.0001519 | 0.0001519 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004245 | | | 0.38 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095.00 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111768.0 ave 111768 max 111768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111768 Ave neighs/atom = 78.709859 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.220 | 5.220 | 5.220 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4750.3055 0 -4750.3055 575.41261 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1420 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095.00 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111872.0 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111872 Ave neighs/atom = 78.783099 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) = 5.220 | 5.220 | 5.220 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 -4750.3055 -4750.3055 38.196068 152.83856 4.0489468 575.41261 575.41261 -22.245782 1725.4513 23.032294 2.4693643 574.33632 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1420 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095.00 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55936.0 ave 55936 max 55936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111872.0 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111872 Ave neighs/atom = 78.783099 Neighbor list builds = 0 Dangerous builds = 0 1420 -4750.30550368832 eV 2.46936428967298 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03