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 -34.604427 0.0000000) to (42.378088 34.604427 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0636522 4.2659462 4.6763140 Created 879 atoms create_atoms CPU = 0.000 seconds 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0636522 4.2659462 4.6763140 Created 879 atoms create_atoms CPU = 0.000 seconds 879 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 22 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1739 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7217.266 0 -7217.266 29182.853 62 0 -7419.2748 0 -7419.2748 -3549.8001 Loop time of 5.00152 on 1 procs for 62 steps with 1739 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 = -7217.2659637657 -7419.26816177606 -7419.27481026427 Force two-norm initial, final = 203.58183 0.27234057 Force max component initial, final = 29.057825 0.045987075 Final line search alpha, max atom move = 1.0000000 0.045987075 Iterations, force evaluations = 62 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.986 | 4.986 | 4.986 | 0.0 | 99.69 Neigh | 0.0085785 | 0.0085785 | 0.0085785 | 0.0 | 0.17 Comm | 0.0032786 | 0.0032786 | 0.0032786 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003656 | | | 0.07 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859.00 ave 5859 max 5859 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: 163724.0 ave 163724 max 163724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163724 Ave neighs/atom = 94.148361 Neighbor list builds = 2 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -7419.2748 0 -7419.2748 -3549.8001 20573.015 65 0 -7419.3561 0 -7419.3561 200.49697 20527.68 Loop time of 0.2598 on 1 procs for 3 steps with 1739 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 = -7419.27481026426 -7419.35442824832 -7419.35610280399 Force two-norm initial, final = 85.916616 0.29870541 Force max component initial, final = 78.574129 0.050313805 Final line search alpha, max atom move = 0.00010853009 5.4605619e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25901 | 0.25901 | 0.25901 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001639 | 0.0001639 | 0.0001639 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006226 | | | 0.24 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867.00 ave 5867 max 5867 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: 161830.0 ave 161830 max 161830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161830 Ave neighs/atom = 93.059229 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.263 | 5.263 | 5.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7419.3561 0 -7419.3561 200.49697 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1739 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869.00 ave 5869 max 5869 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: 171444.0 ave 171444 max 171444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171444 Ave neighs/atom = 98.587694 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) = 5.263 | 5.263 | 5.263 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 -7419.3561 -7419.3561 42.36738 69.208854 7.0007828 200.49697 200.49697 -2.7643009 605.03506 -0.77986617 2.2714686 1749.3681 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1739 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: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869.00 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85722.0 ave 85722 max 85722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171444.0 ave 171444 max 171444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171444 Ave neighs/atom = 98.587694 Neighbor list builds = 0 Dangerous builds = 0 1739 -7419.35610280399 eV 2.27146858936534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05