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 -49.009886 0.0000000) to (40.013104 49.009886 9.9006756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7161577 5.6673425 6.6004504 Created 1183 atoms create_atoms CPU = 0.001 seconds 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7161577 5.6673425 6.6004504 Created 1183 atoms create_atoms CPU = 0.000 seconds 1183 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 = 14 33 4 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 62 atoms, new total = 2304 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 = 14 33 4 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) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7718.0988 0 -7718.0988 -4291.3484 29 0 -7733.6886 0 -7733.6886 -9318.9759 Loop time of 1.25785 on 1 procs for 29 steps with 2304 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7718.09884266774 -7733.68570270335 -7733.68862681037 Force two-norm initial, final = 6.0826084 0.46021446 Force max component initial, final = 0.78068675 0.066592140 Final line search alpha, max atom move = 0.031250000 0.0020810044 Iterations, force evaluations = 29 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00348 | | | 0.28 Nlocal: 2304.00 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202.00 ave 5202 max 5202 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: 122144.0 ave 122144 max 122144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122144 Ave neighs/atom = 53.013889 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -7733.6886 0 -7733.6886 -9318.9759 38831.195 35 0 -7734.6029 0 -7734.6029 -1437.8266 38507.325 Loop time of 0.151799 on 1 procs for 6 steps with 2304 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7733.68862681038 -7734.60166270225 -7734.60291142078 Force two-norm initial, final = 307.41650 3.1252768 Force max component initial, final = 233.32604 1.0765740 Final line search alpha, max atom move = 0.00024682243 0.00026572262 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1502 | 0.1502 | 0.1502 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002697 | 0.0002697 | 0.0002697 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001333 | | | 0.88 Nlocal: 2304.00 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248.00 ave 5248 max 5248 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: 123312.0 ave 123312 max 123312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123312 Ave neighs/atom = 53.520833 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 = 14 33 4 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) = 5.210 | 5.210 | 5.210 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7734.6029 0 -7734.6029 -1437.8266 Loop time of 1.9999e-06 on 1 procs for 0 steps with 2304 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2304.00 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248.00 ave 5248 max 5248 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: 123360.0 ave 123360 max 123360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123360 Ave neighs/atom = 53.541667 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) = 5.210 | 5.210 | 5.210 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 -7734.6029 -7734.6029 39.814301 98.019772 9.8671235 -1437.8266 -1437.8266 44.570527 -4315.255 -42.795419 2.5456757 2004.6721 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2304 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2304.00 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248.00 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61680.0 ave 61680 max 61680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123360.0 ave 123360 max 123360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123360 Ave neighs/atom = 53.541667 Neighbor list builds = 0 Dangerous builds = 0 2304 -7734.60291142078 eV 2.54567572359112 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01