LAMMPS (24 Jan 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 = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -42.3791 0) to (14.982 42.3791 5.13877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16905 6.23168 5.13877 Created 274 atoms create_atoms CPU = 0.000411034 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16905 6.23168 5.13877 Created 274 atoms create_atoms CPU = 0.000342131 secs 274 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 6 30 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 542 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2198.5423 0 -2198.5423 11965.134 161 0 -2217.8015 0 -2217.8015 444.82092 Loop time of 20.7331 on 1 procs for 161 steps with 542 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 = -2198.54232001 -2217.79945956 -2217.80145573 Force two-norm initial, final = 29.5222 0.118649 Force max component initial, final = 8.36246 0.0216248 Final line search alpha, max atom move = 1 0.0216248 Iterations, force evaluations = 161 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 99.93 Neigh | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 0.01 Comm | 0.0068998 | 0.0068998 | 0.0068998 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005634 | | | 0.03 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30932 ave 30932 max 30932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30932 Ave neighs/atom = 57.0701 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161 0 -2217.8015 0 -2217.8015 444.82092 6525.4393 165 0 -2217.8364 0 -2217.8364 -2756.5912 6540.1327 Loop time of 0.52331 on 1 procs for 4 steps with 542 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 = -2217.80145573 -2217.83634536 -2217.83638884 Force two-norm initial, final = 27.1244 0.131328 Force max component initial, final = 26.4208 0.0193892 Final line search alpha, max atom move = 0.00106488 2.06472e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52266 | 0.52266 | 0.52266 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005167 | | | 0.10 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31176 ave 31176 max 31176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31176 Ave neighs/atom = 57.5203 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2217.8364 0 -2217.8364 -2756.5912 Loop time of 2.14577e-06 on 1 procs for 0 steps with 542 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2918 ave 2918 max 2918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31112 ave 31112 max 31112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31112 Ave neighs/atom = 57.4022 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) = 4.626 | 4.626 | 4.626 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 -2217.8364 -2217.8364 15.023564 84.758102 5.1360868 -2756.5912 -2756.5912 0.86735153 -8272.5215 1.8804537 2.4295089 405.6008 Loop time of 9.53674e-07 on 1 procs for 0 steps with 542 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2918 ave 2918 max 2918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31112 ave 31112 max 31112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31112 Ave neighs/atom = 57.4022 Neighbor list builds = 0 Dangerous builds = 0 542 -1385.73900819998 eV 2.42950887889048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21