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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -36.921591 0.0000000) to (45.215219 36.921591 8.6222039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7546642 5.3699013 5.7481359 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7546642 5.3699013 5.7481359 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 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 = 16 25 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 58 atoms, new total = 2590 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 = 16 25 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11388.104 0 -11388.104 -1155.9517 30 0 -11429.065 0 -11429.065 -8362.6516 Loop time of 2.02602 on 1 procs for 30 steps with 2590 atoms 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11388.1044927801 -11429.065354923 -11429.0654256799 Force two-norm initial, final = 52.284119 1.2081421 Force max component initial, final = 11.249870 0.24832897 Final line search alpha, max atom move = 0.62035338 0.15405171 Iterations, force evaluations = 30 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030419 | 0.0030419 | 0.0030419 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003756 | | | 0.19 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6587.00 ave 6587 max 6587 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: 199132.0 ave 199132 max 199132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199132 Ave neighs/atom = 76.884942 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -11429.065 0 -11429.065 -8362.6516 28788.122 33 0 -11429.259 0 -11429.259 -2792.936 28696.223 Loop time of 0.17846 on 1 procs for 3 steps with 2590 atoms 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11429.0654256799 -11429.2593394246 -11429.2594993357 Force two-norm initial, final = 170.01232 1.4417410 Force max component initial, final = 129.59694 0.48485684 Final line search alpha, max atom move = 0.00043832601 0.00021252536 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17712 | 0.17712 | 0.17712 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00109 | | | 0.61 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592.00 ave 6592 max 6592 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: 199690.0 ave 199690 max 199690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199690 Ave neighs/atom = 77.100386 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 = 16 25 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) = 5.695 | 5.695 | 5.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11429.259 0 -11429.259 -2792.936 Loop time of 2.30013e-06 on 1 procs for 0 steps with 2590 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: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6597.00 ave 6597 max 6597 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: 199746.0 ave 199746 max 199746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199746 Ave neighs/atom = 77.122008 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) = 5.695 | 5.695 | 5.695 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 -11429.259 -11429.259 45.133142 73.843183 8.6103094 -2792.936 -2792.936 18.427432 -8370.202 -27.033334 2.2867309 2133.4776 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2590 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: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6597.00 ave 6597 max 6597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99873.0 ave 99873 max 99873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199746.0 ave 199746 max 199746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199746 Ave neighs/atom = 77.122008 Neighbor list builds = 0 Dangerous builds = 0 2590 -11429.2594993357 eV 2.28673093911329 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02