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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -72.807758 0.0000000) to (51.480000 72.807758 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9911111 6.7410846 5.7200000 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9911111 6.7410846 5.7200000 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 45 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2580 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8608.9777 0 -8608.9777 3193.4406 106 0 -8652.3092 0 -8652.3092 -1143.4235 Loop time of 7.88572 on 1 procs for 106 steps with 2580 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8608.97765517326 -8652.3011049096 -8652.30924392924 Force two-norm initial, final = 42.265588 0.22435458 Force max component initial, final = 10.208823 0.025551249 Final line search alpha, max atom move = 1.0000000 0.025551249 Iterations, force evaluations = 106 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8488 | 7.8488 | 7.8488 | 0.0 | 99.53 Neigh | 0.012851 | 0.012851 | 0.012851 | 0.0 | 0.16 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01076 | | | 0.14 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9719.00 ave 9719 max 9719 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: 198008.0 ave 198008 max 198008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198008 Ave neighs/atom = 76.747287 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -8652.3092 0 -8652.3092 -1143.4235 42878.76 108 0 -8652.333 0 -8652.333 -33.24774 42818.32 Loop time of 0.215106 on 1 procs for 2 steps with 2580 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 = -8652.30924392924 -8652.33292488176 -8652.33296020599 Force two-norm initial, final = 47.464783 0.23653180 Force max component initial, final = 34.488252 0.070959539 Final line search alpha, max atom move = 0.0013264392 9.4123513e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21388 | 0.21388 | 0.21388 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000307 | 0.000307 | 0.000307 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009221 | | | 0.43 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9705.00 ave 9705 max 9705 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: 198104.0 ave 198104 max 198104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198104 Ave neighs/atom = 76.784496 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8652.333 0 -8652.333 -33.24774 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2580 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712.00 ave 9712 max 9712 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: 198124.0 ave 198124 max 198124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198124 Ave neighs/atom = 76.792248 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) = 5.839 | 5.839 | 5.839 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 -8652.333 -8652.333 51.447084 145.61552 5.7155918 -33.24774 -33.24774 0.36877286 -102.76511 2.6531188 2.6851832 1539.6488 Loop time of 2.39999e-06 on 1 procs for 0 steps with 2580 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712.00 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99062.0 ave 99062 max 99062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198124.0 ave 198124 max 198124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198124 Ave neighs/atom = 76.792248 Neighbor list builds = 0 Dangerous builds = 0 2580 -8652.33296020599 eV 2.68518323762763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08