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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -39.843521 0.0000000) to (17.251226 39.843521 6.0992295) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504087 4.9800000 6.0992295 Created 396 atoms create_atoms CPU = 0.000 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504087 4.9800000 6.0992295 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 6 27 3 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 28 atoms, new total = 764 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 = 6 27 3 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) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3260.311 0 -3260.311 55273.966 101 0 -3382.8199 0 -3382.8199 5063.2279 Loop time of 2.07355 on 1 procs for 101 steps with 764 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3260.31104431303 -3382.81729127089 -3382.81992863531 Force two-norm initial, final = 127.31436 0.15855989 Force max component initial, final = 23.741276 0.011439374 Final line search alpha, max atom move = 1.0000000 0.011439374 Iterations, force evaluations = 101 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0625 | 2.0625 | 2.0625 | 0.0 | 99.47 Neigh | 0.0040529 | 0.0040529 | 0.0040529 | 0.0 | 0.20 Comm | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003262 | | | 0.16 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719.00 ave 3719 max 3719 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: 59390.0 ave 59390 max 59390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59390 Ave neighs/atom = 77.735602 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -3382.8199 0 -3382.8199 5063.2279 8384.6058 103 0 -3382.8266 0 -3382.8266 4849.3418 8385.5964 Loop time of 0.0680644 on 1 procs for 2 steps with 764 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 = -3382.8199286353 -3382.82645019369 -3382.82657270415 Force two-norm initial, final = 13.230504 0.16139739 Force max component initial, final = 10.929576 0.012689205 Final line search alpha, max atom move = 0.00046448543 5.8939507e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067565 | 0.067565 | 0.067565 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001086 | 0.0001086 | 0.0001086 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003908 | | | 0.57 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3682.00 ave 3682 max 3682 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: 59112.0 ave 59112 max 59112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59112 Ave neighs/atom = 77.371728 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 = 6 27 3 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) = 4.697 | 4.697 | 4.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3382.8266 0 -3382.8266 4849.3418 Loop time of 2.10002e-06 on 1 procs for 0 steps with 764 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: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685.00 ave 3685 max 3685 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: 59112.0 ave 59112 max 59112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59112 Ave neighs/atom = 77.371728 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) = 4.697 | 4.697 | 4.697 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 -3382.8266 -3382.8266 17.239978 79.687043 6.10393 4849.3418 4849.3418 1.0623548 14547.637 -0.67380743 2.3748575 582.72532 Loop time of 1.99999e-06 on 1 procs for 0 steps with 764 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: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685.00 ave 3685 max 3685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29556.0 ave 29556 max 29556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59112.0 ave 59112 max 59112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59112 Ave neighs/atom = 77.371728 Neighbor list builds = 0 Dangerous builds = 0 764 -3382.82657270415 eV 2.37485749834245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02