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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -49.869848 0.0000000) to (17.630224 49.869848 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4953457 5.2490320 5.7200000 Created 306 atoms create_atoms CPU = 0.000 seconds 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4953457 5.2490320 5.7200000 Created 306 atoms create_atoms CPU = 0.000 seconds 306 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 = 6 30 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 = 606 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 = 6 30 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2010.0979 0 -2010.0979 9359.3172 30 0 -2029.3791 0 -2029.3791 1235.7619 Loop time of 0.563647 on 1 procs for 30 steps with 606 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2010.09793484248 -2029.37722576516 -2029.37907693564 Force two-norm initial, final = 26.783700 0.10497112 Force max component initial, final = 6.3486114 0.015485385 Final line search alpha, max atom move = 1.0000000 0.015485385 Iterations, force evaluations = 30 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56009 | 0.56009 | 0.56009 | 0.0 | 99.37 Neigh | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.22 Comm | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000895 | | | 0.16 Nlocal: 606.000 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664.00 ave 3664 max 3664 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: 47012.0 ave 47012 max 47012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47012 Ave neighs/atom = 77.577558 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -2029.3791 0 -2029.3791 1235.7619 10058.238 32 0 -2029.383 0 -2029.383 794.12315 10063.897 Loop time of 0.0577849 on 1 procs for 2 steps with 606 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 = -2029.37907693564 -2029.38210768899 -2029.38296240691 Force two-norm initial, final = 6.5479918 0.10323036 Force max component initial, final = 6.5365215 0.015966267 Final line search alpha, max atom move = 0.00030054846 4.7986368e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05731 | 0.05731 | 0.05731 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001107 | 0.0001107 | 0.0001107 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003646 | | | 0.63 Nlocal: 606.000 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657.00 ave 3657 max 3657 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: 46988.0 ave 46988 max 46988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46988 Ave neighs/atom = 77.537954 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 = 6 30 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) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2029.383 0 -2029.383 794.12315 Loop time of 2.30002e-06 on 1 procs for 0 steps with 606 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 606.000 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657.00 ave 3657 max 3657 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: 46988.0 ave 46988 max 46988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46988 Ave neighs/atom = 77.537954 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) = 4.653 | 4.653 | 4.653 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 -2029.383 -2029.383 17.650592 99.739697 5.7166139 794.12315 794.12315 0.15443294 2382.793 -0.57800823 2.641659 346.97375 Loop time of 2.50002e-06 on 1 procs for 0 steps with 606 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 606.000 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657.00 ave 3657 max 3657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23494.0 ave 23494 max 23494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46988.0 ave 46988 max 46988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46988 Ave neighs/atom = 77.537954 Neighbor list builds = 0 Dangerous builds = 0 606 -2029.38296240691 eV 2.64165901073374 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00