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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -41.774194 0.0000000) to (29.536265 41.774194 5.1030893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7309170 6.2344158 5.1030893 Created 538 atoms create_atoms CPU = 0.001 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7309170 6.2344158 5.1030893 Created 538 atoms create_atoms CPU = 0.000 seconds 538 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 = 10 28 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 18 atoms, new total = 1058 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 = 10 28 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4462.817 0 -4462.817 -1851.2523 130 0 -4499.4764 0 -4499.4764 -20314.272 Loop time of 4.39886 on 1 procs for 130 steps with 1058 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4462.81704279167 -4499.47217934983 -4499.47638323757 Force two-norm initial, final = 22.966405 0.17375641 Force max component initial, final = 8.4753721 0.035263301 Final line search alpha, max atom move = 1.0000000 0.035263301 Iterations, force evaluations = 130 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3813 | 4.3813 | 4.3813 | 0.0 | 99.60 Neigh | 0.0029735 | 0.0029735 | 0.0029735 | 0.0 | 0.07 Comm | 0.0086397 | 0.0086397 | 0.0086397 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005907 | | | 0.13 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4913.00 ave 4913 max 4913 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: 81628.0 ave 81628 max 81628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81628 Ave neighs/atom = 77.153119 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -4499.4764 0 -4499.4764 -20314.272 12592.931 148 0 -4501.9733 0 -4501.9733 4281.773 12404.841 Loop time of 0.366997 on 1 procs for 18 steps with 1058 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4499.47638323756 -4501.97333430627 -4501.97334237035 Force two-norm initial, final = 333.91246 0.53288831 Force max component initial, final = 307.96127 0.30084956 Final line search alpha, max atom move = 0.0045493659 0.0013686747 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36416 | 0.36416 | 0.36416 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005814 | 0.0005814 | 0.0005814 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002256 | | | 0.61 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899.00 ave 4899 max 4899 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: 80572.0 ave 80572 max 80572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80572 Ave neighs/atom = 76.155009 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 = 10 28 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) = 4.745 | 4.745 | 4.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4501.9733 0 -4501.9733 4281.773 Loop time of 2e-06 on 1 procs for 0 steps with 1058 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: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948.00 ave 4948 max 4948 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: 80896.0 ave 80896 max 80896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80896 Ave neighs/atom = 76.461248 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) = 4.745 | 4.745 | 4.745 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 -4501.9733 -4501.9733 29.044492 83.548389 5.1119824 4281.773 4281.773 -34.358092 12918.602 -38.924649 2.3564459 1337.2346 Loop time of 2.2e-06 on 1 procs for 0 steps with 1058 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: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4948.00 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40448.0 ave 40448 max 40448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80896.0 ave 80896 max 80896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80896 Ave neighs/atom = 76.461248 Neighbor list builds = 0 Dangerous builds = 0 1058 -4501.97334237035 eV 2.35644591762843 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04