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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -36.451124 0.0000000) to (8.5909373 36.451124 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7727429 4.0498067 4.0498067 Created 110 atoms create_atoms CPU = 0.000 seconds 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7727429 4.0498067 4.0498067 Created 110 atoms create_atoms CPU = 0.000 seconds 110 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 22 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 214 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -905.6026 0 -905.6026 7841.1482 26 0 -913.03317 0 -913.03317 -5192.7753 Loop time of 0.623963 on 1 procs for 26 steps with 214 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -905.602604689671 -913.03242019723 -913.033168405772 Force two-norm initial, final = 22.658623 0.086136302 Force max component initial, final = 9.4392395 0.018006563 Final line search alpha, max atom move = 1.0000000 0.018006563 Iterations, force evaluations = 26 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62251 | 0.62251 | 0.62251 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000894 | 0.000894 | 0.000894 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005611 | | | 0.09 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2728.00 ave 2728 max 2728 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: 23772.0 ave 23772 max 23772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23772 Ave neighs/atom = 111.08411 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -913.03317 0 -913.03317 -5192.7753 2536.3884 29 0 -913.0541 0 -913.0541 1089.0713 2527.0065 Loop time of 0.0929545 on 1 procs for 3 steps with 214 atoms 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -913.033168405772 -913.054099043492 -913.054103966489 Force two-norm initial, final = 15.947895 0.11539294 Force max component initial, final = 11.329369 0.049509667 Final line search alpha, max atom move = 0.011407381 0.00056477565 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09254 | 0.09254 | 0.09254 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001016 | 0.0001016 | 0.0001016 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003132 | | | 0.34 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706.00 ave 2706 max 2706 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: 23816.0 ave 23816 max 23816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23816 Ave neighs/atom = 111.28972 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -913.0541 0 -913.0541 1089.0713 Loop time of 2.40002e-06 on 1 procs for 0 steps with 214 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711.00 ave 2711 max 2711 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: 23824.0 ave 23824 max 23824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23824 Ave neighs/atom = 111.32710 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) = 4.557 | 4.557 | 4.557 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 -913.0541 -913.0541 8.5753653 72.902247 4.0421536 1089.0713 1089.0713 -31.333296 3267.3859 31.16118 2.3253352 211.74782 Loop time of 2.30002e-06 on 1 procs for 0 steps with 214 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711.00 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11912.0 ave 11912 max 11912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23824.0 ave 23824 max 23824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23824 Ave neighs/atom = 111.32710 Neighbor list builds = 0 Dangerous builds = 0 214 -913.054103966489 eV 2.32533520704988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00