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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -44.369565 0.0000000) to (9.0560728 44.369565 9.9204307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4336437 5.9154020 6.6136205 Created 242 atoms create_atoms CPU = 0.000 seconds 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4336437 5.9154020 6.6136205 Created 242 atoms create_atoms CPU = 0.000 seconds 242 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 26 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 474 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1567.5053 0 -1567.5053 8775.681 89 0 -1585.401 0 -1585.401 -2614.2364 Loop time of 0.902179 on 1 procs for 89 steps with 474 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 = -1567.50531666168 -1585.39984049878 -1585.40098877275 Force two-norm initial, final = 41.533911 0.13638975 Force max component initial, final = 15.785534 0.033968072 Final line search alpha, max atom move = 1.0000000 0.033968072 Iterations, force evaluations = 89 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8967 | 0.8967 | 0.8967 | 0.0 | 99.39 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.13 Comm | 0.0028222 | 0.0028222 | 0.0028222 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001514 | | | 0.17 Nlocal: 474.000 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 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: 37432.0 ave 37432 max 37432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37432 Ave neighs/atom = 78.970464 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -1585.401 0 -1585.401 -2614.2364 7972.3361 92 0 -1585.4219 0 -1585.4219 -283.56256 7947.6436 Loop time of 0.0290839 on 1 procs for 3 steps with 474 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 = -1585.40098877275 -1585.42184280739 -1585.42186693957 Force two-norm initial, final = 18.951315 0.15123246 Force max component initial, final = 13.573698 0.048615720 Final line search alpha, max atom move = 0.0037242073 0.00018105502 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028734 | 0.028734 | 0.028734 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.93e-05 | 7.93e-05 | 7.93e-05 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002704 | | | 0.93 Nlocal: 474.000 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2938.00 ave 2938 max 2938 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: 37160.0 ave 37160 max 37160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37160 Ave neighs/atom = 78.396624 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.610 | 4.610 | 4.610 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1585.4219 0 -1585.4219 -283.56256 Loop time of 1.80001e-06 on 1 procs for 0 steps with 474 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 474.000 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2938.00 ave 2938 max 2938 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: 37284.0 ave 37284 max 37284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37284 Ave neighs/atom = 78.658228 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) = 4.610 | 4.610 | 4.610 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 -1585.4219 -1585.4219 9.0408902 88.73913 9.9063125 -283.56256 -283.56256 5.2189252 -846.12003 -9.7865628 2.5290328 314.76257 Loop time of 1.80001e-06 on 1 procs for 0 steps with 474 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 474.000 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2938.00 ave 2938 max 2938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18642.0 ave 18642 max 18642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37284.0 ave 37284 max 37284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37284 Ave neighs/atom = 78.658228 Neighbor list builds = 0 Dangerous builds = 0 474 -1585.42186693957 eV 2.52903284308971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00