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 -61.710090 0.0000000) to (30.853240 61.710090 3.6110986) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6491183 4.6491183 3.6110986 Created 586 atoms create_atoms CPU = 0.000 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6491183 4.6491183 3.6110986 Created 586 atoms create_atoms CPU = 0.002 seconds 586 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 12 atoms, new total = 1160 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.6742 0 -4890.6742 322.75041 22 0 -4905.1794 0 -4905.1794 -5446.0513 Loop time of 0.717103 on 1 procs for 22 steps with 1160 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4890.67422069016 -4905.17486088824 -4905.1793699614 Force two-norm initial, final = 25.077335 0.18485914 Force max component initial, final = 6.9073998 0.052814817 Final line search alpha, max atom move = 1.0000000 0.052814817 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7145 | 0.7145 | 0.7145 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014444 | 0.0014444 | 0.0014444 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001162 | | | 0.16 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908.00 ave 5908 max 5908 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: 89800.0 ave 89800 max 89800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89800 Ave neighs/atom = 77.413793 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -4905.1794 0 -4905.1794 -5446.0513 13750.747 27 0 -4905.2599 0 -4905.2599 -2229.5231 13724.647 Loop time of 0.148607 on 1 procs for 5 steps with 1160 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4905.17936996141 -4905.2591228446 -4905.25990190972 Force two-norm initial, final = 54.215651 4.5266750 Force max component initial, final = 49.584863 4.3845113 Final line search alpha, max atom move = 0.00025871173 0.0011343245 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1475 | 0.1475 | 0.1475 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002444 | 0.0002444 | 0.0002444 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008658 | | | 0.58 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932.00 ave 5932 max 5932 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: 89936.0 ave 89936 max 89936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89936 Ave neighs/atom = 77.531034 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) = 4.766 | 4.766 | 4.766 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4905.2599 0 -4905.2599 -2229.5231 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1160 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932.00 ave 5932 max 5932 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: 89944.0 ave 89944 max 89944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89944 Ave neighs/atom = 77.537931 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) = 4.766 | 4.766 | 4.766 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 -4905.2599 -4905.2599 30.736918 123.42018 3.6178843 -2229.5231 -2229.5231 -509.90577 -6049.9074 -128.75612 2.3027005 446.79642 Loop time of 2.6999e-06 on 1 procs for 0 steps with 1160 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: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932.00 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44972.0 ave 44972 max 44972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89944.0 ave 89944 max 89944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89944 Ave neighs/atom = 77.537931 Neighbor list builds = 0 Dangerous builds = 0 1160 -4905.25990190972 eV 2.30270052264441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01