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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -77.330790 0.0000000) to (44.644619 77.330790 7.0008348) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5869110 5.9157075 7.0008348 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5869110 5.9157075 7.0008348 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 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 ghost atom cutoff = 6 binsize = 3, bins = 15 52 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2903 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 ghost atom cutoff = 6 binsize = 3, bins = 15 52 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.263 | 5.263 | 5.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9733.1297 0 -9733.1297 593.38546 44 0 -9757.4064 0 -9757.4064 -2687.0912 Loop time of 1.85756 on 1 procs for 44 steps with 2903 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 = -9733.12967596583 -9757.39984865847 -9757.40643416133 Force two-norm initial, final = 27.301661 0.53475989 Force max component initial, final = 4.9513665 0.12194440 Final line search alpha, max atom move = 0.075456614 0.0092015114 Iterations, force evaluations = 44 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8404 | 1.8404 | 1.8404 | 0.0 | 99.08 Neigh | 0.006763 | 0.006763 | 0.006763 | 0.0 | 0.36 Comm | 0.0048042 | 0.0048042 | 0.0048042 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005562 | | | 0.30 Nlocal: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7646.00 ave 7646 max 7646 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: 156044.0 ave 156044 max 156044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156044 Ave neighs/atom = 53.752670 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -9757.4064 0 -9757.4064 -2687.0912 48339.416 46 0 -9757.4852 0 -9757.4852 -627.30077 48230.298 Loop time of 0.0825219 on 1 procs for 2 steps with 2903 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 = -9757.40643416134 -9757.48323911151 -9757.48521086598 Force two-norm initial, final = 98.768189 2.3777611 Force max component initial, final = 73.240703 1.8729046 Final line search alpha, max atom move = 7.7433708e-05 0.00014502595 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081559 | 0.081559 | 0.081559 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002113 | 0.0002113 | 0.0002113 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007514 | | | 0.91 Nlocal: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 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: 156084.0 ave 156084 max 156084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156084 Ave neighs/atom = 53.766449 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 ghost atom cutoff = 6 binsize = 3, bins = 15 52 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.402 | 5.402 | 5.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9757.4852 0 -9757.4852 -627.30077 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2903 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: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 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: 156102.0 ave 156102 max 156102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156102 Ave neighs/atom = 53.772649 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) = 5.402 | 5.402 | 5.402 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 -9757.4852 -9757.4852 44.590352 154.66158 6.9935325 -627.30077 -627.30077 -39.606707 -1904.4473 62.151675 2.5493612 1369.1472 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2903 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653.00 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78051.0 ave 78051 max 78051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156102.0 ave 156102 max 156102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156102 Ave neighs/atom = 53.772649 Neighbor list builds = 0 Dangerous builds = 0 2903 -9757.48521086598 eV 2.54936124897517 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02