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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -62.131300 0.0000000) to (31.063844 62.131300 3.6110986) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0373802 5.0373802 3.6110986 Created 594 atoms create_atoms CPU = 0.000 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0373802 5.0373802 3.6110986 Created 594 atoms create_atoms CPU = 0.000 seconds 594 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 = 11 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 11 42 2 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4949.455 0 -4949.455 12196.985 51 0 -4993.997 0 -4993.997 -1459.2266 Loop time of 1.64535 on 1 procs for 51 steps with 1180 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4949.45501937133 -4993.99334022645 -4993.99696430361 Force two-norm initial, final = 39.566350 0.19374457 Force max component initial, final = 11.868133 0.040734718 Final line search alpha, max atom move = 1.0000000 0.040734718 Iterations, force evaluations = 51 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6359 | 1.6359 | 1.6359 | 0.0 | 99.43 Neigh | 0.0032036 | 0.0032036 | 0.0032036 | 0.0 | 0.19 Comm | 0.0035812 | 0.0035812 | 0.0035812 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002623 | | | 0.16 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 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: 91316.0 ave 91316 max 91316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91316 Ave neighs/atom = 77.386441 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4993.997 0 -4993.997 -1459.2266 13939.108 58 0 -4994.2002 0 -4994.2002 -2372.5755 13946.553 Loop time of 0.174421 on 1 procs for 7 steps with 1180 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 = -4993.99696430362 -4994.19825414537 -4994.20024759506 Force two-norm initial, final = 47.876475 1.3158482 Force max component initial, final = 40.071068 0.99970547 Final line search alpha, max atom move = 0.00026046690 0.00026039018 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17299 | 0.17299 | 0.17299 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003143 | 0.0003143 | 0.0003143 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.64 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 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: 91480.0 ave 91480 max 91480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91480 Ave neighs/atom = 77.525424 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 = 11 42 2 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) = 4.783 | 4.783 | 4.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4994.2002 0 -4994.2002 -2372.5755 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1180 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: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6894.00 ave 6894 max 6894 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: 91492.0 ave 91492 max 91492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91492 Ave neighs/atom = 77.535593 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) = 4.783 | 4.783 | 4.783 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 -4994.2002 -4994.2002 30.885136 124.2626 3.633933 -2372.5755 -2372.5755 -114.18522 -6916.2239 -87.317501 2.3120769 307.2887 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1180 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6894.00 ave 6894 max 6894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45746.0 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91492.0 ave 91492 max 91492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91492 Ave neighs/atom = 77.535593 Neighbor list builds = 0 Dangerous builds = 0 1180 -4994.20024759506 eV 2.31207693177947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01