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 -51.449461 0.0000000) to (36.377405 51.449461 5.7161577) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7365565 6.9864150 5.7161577 Created 650 atoms create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7365565 6.9864150 5.7161577 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 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 6 atoms, new total = 1294 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 = 13 35 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4318.2603 0 -4318.2603 7387.5369 19 0 -4351.4364 0 -4351.4364 3190.0443 Loop time of 0.450504 on 1 procs for 19 steps with 1294 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4318.26025348433 -4351.43455357827 -4351.4363739886 Force two-norm initial, final = 37.129704 1.1697434 Force max component initial, final = 9.0125168 0.12474959 Final line search alpha, max atom move = 0.24004815 0.029945909 Iterations, force evaluations = 19 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013236 | 0.0013236 | 0.0013236 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00134 | | | 0.30 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454.00 ave 4454 max 4454 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: 69732.0 ave 69732 max 69732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69732 Ave neighs/atom = 53.888717 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -4351.4364 0 -4351.4364 3190.0443 21396.697 21 0 -4351.4757 0 -4351.4757 785.29768 21443.984 Loop time of 0.0384016 on 1 procs for 2 steps with 1294 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4351.4363739886 -4351.47146427218 -4351.47565787384 Force two-norm initial, final = 48.574257 5.0649235 Force max component initial, final = 42.781922 4.8977267 Final line search alpha, max atom move = 7.0049621e-05 0.00034308390 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037892 | 0.037892 | 0.037892 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001007 | 0.0001007 | 0.0001007 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004088 | | | 1.06 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466.00 ave 4466 max 4466 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: 69720.0 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69720 Ave neighs/atom = 53.879444 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 = 13 35 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) = 4.773 | 4.773 | 4.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4351.4757 0 -4351.4757 785.29768 Loop time of 1.9999e-06 on 1 procs for 0 steps with 1294 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: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466.00 ave 4466 max 4466 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: 69720.0 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69720 Ave neighs/atom = 53.879444 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) = 4.773 | 4.773 | 4.773 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 -4351.4757 -4351.4757 36.434456 102.89892 5.71982 785.29768 785.29768 50.218995 2671.8397 -366.16564 2.5898361 593.89765 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1294 atoms 190.5% 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: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466.00 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34860.0 ave 34860 max 34860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69720.0 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69720 Ave neighs/atom = 53.879444 Neighbor list builds = 0 Dangerous builds = 0 1294 -4351.47565787384 eV 2.58983611527196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00