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 -51.484044 0.0000000) to (36.401857 51.484044 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7410846 6.9911111 5.7200000 Created 650 atoms create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7410846 6.9911111 5.7200000 Created 650 atoms create_atoms CPU = 0.001 seconds 650 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 = 12 32 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 12 atoms, new total = 1288 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 = 12 32 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4289.1677 0 -4289.1677 4262.1748 79 0 -4319.2539 0 -4319.2539 -2780.7742 Loop time of 4.00149 on 1 procs for 79 steps with 1288 atoms 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4289.16771489819 -4319.24961182971 -4319.25387788207 Force two-norm initial, final = 34.515855 0.14993360 Force max component initial, final = 9.3729135 0.025099683 Final line search alpha, max atom move = 1.0000000 0.025099683 Iterations, force evaluations = 79 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9836 | 3.9836 | 3.9836 | 0.0 | 99.55 Neigh | 0.0074332 | 0.0074332 | 0.0074332 | 0.0 | 0.19 Comm | 0.0056314 | 0.0056314 | 0.0056314 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004814 | | | 0.12 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5122.00 ave 5122 max 5122 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: 98204.0 ave 98204 max 98204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98204 Ave neighs/atom = 76.245342 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -4319.2539 0 -4319.2539 -2780.7742 21439.873 82 0 -4319.2988 0 -4319.2988 -640.76177 21381.646 Loop time of 0.181274 on 1 procs for 3 steps with 1288 atoms 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4319.25387788208 -4319.29868410027 -4319.29882466035 Force two-norm initial, final = 46.158866 0.15512980 Force max component initial, final = 34.703929 0.029684898 Final line search alpha, max atom move = 0.00088763818 2.6349448e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18035 | 0.18035 | 0.18035 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002121 | 0.0002121 | 0.0002121 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007099 | | | 0.39 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5122.00 ave 5122 max 5122 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: 98168.0 ave 98168 max 98168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98168 Ave neighs/atom = 76.217391 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 = 12 32 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4319.2988 0 -4319.2988 -640.76177 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1288 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128.00 ave 5128 max 5128 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: 98328.0 ave 98328 max 98328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98328 Ave neighs/atom = 76.341615 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) = 5.166 | 5.166 | 5.166 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 -4319.2988 -4319.2988 36.361874 102.96809 5.7107378 -640.76177 -640.76177 -2.2219153 -1918.962 -1.1014092 2.6331383 604.78306 Loop time of 2.80002e-06 on 1 procs for 0 steps with 1288 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128.00 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49164.0 ave 49164 max 49164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98328.0 ave 98328 max 98328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98328 Ave neighs/atom = 76.341615 Neighbor list builds = 0 Dangerous builds = 0 1288 -4319.29882466035 eV 2.63313833391739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04