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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -33.250914 0.0000000) to (11.754965 33.250914 4.0319198) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8402798 4.8894210 4.0319198 Created 138 atoms create_atoms CPU = 0.000 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8402798 4.8894210 4.0319198 Created 138 atoms create_atoms CPU = 0.000 seconds 138 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 = 4 21 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 4 atoms, new total = 272 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 = 4 21 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) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1056.1283 0 -1056.1283 147657.65 46 0 -1156.4435 0 -1156.4435 12143.61 Loop time of 0.55759 on 1 procs for 46 steps with 272 atoms 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1056.12831251168 -1156.44252125811 -1156.44348308877 Force two-norm initial, final = 312.82801 0.14817205 Force max component initial, final = 103.72408 0.052146007 Final line search alpha, max atom move = 1.0000000 0.052146007 Iterations, force evaluations = 46 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55532 | 0.55532 | 0.55532 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001413 | 0.001413 | 0.001413 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008617 | | | 0.15 Nlocal: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2488.00 ave 2488 max 2488 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: 30128.0 ave 30128 max 30128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30128 Ave neighs/atom = 110.76471 Neighbor list builds = 0 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -1156.4435 0 -1156.4435 12143.61 3151.8593 51 0 -1156.5095 0 -1156.5095 3944.4737 3166.6336 Loop time of 0.0255925 on 1 procs for 5 steps with 272 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1156.44348308877 -1156.50875838254 -1156.5095010503 Force two-norm initial, final = 31.674801 0.54692963 Force max component initial, final = 29.436982 0.40531114 Final line search alpha, max atom move = 0.00046443125 0.00018823916 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025203 | 0.025203 | 0.025203 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.09e-05 | 9.09e-05 | 9.09e-05 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002988 | | | 1.17 Nlocal: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456.00 ave 2456 max 2456 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: 29784.0 ave 29784 max 29784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29784 Ave neighs/atom = 109.50000 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 = 4 21 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1156.5095 0 -1156.5095 3944.4737 Loop time of 2.1999e-06 on 1 procs for 0 steps with 272 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: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 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: 29752.0 ave 29752 max 29752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29752 Ave neighs/atom = 109.38235 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) = 4.560 | 4.560 | 4.560 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 -1156.5095 -1156.5095 11.805518 66.501828 4.0334733 3944.4737 3944.4737 205.95141 11492.768 134.70208 2.2821134 180.32456 Loop time of 2.20002e-06 on 1 procs for 0 steps with 272 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: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14876.0 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29752.0 ave 29752 max 29752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29752 Ave neighs/atom = 109.38235 Neighbor list builds = 0 Dangerous builds = 0 272 -1156.5095010503 eV 2.2821134130875 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00