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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -54.497403 0.0000000) to (27.247118 54.497403 3.1674131) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4184516 4.4184516 3.1674131 Created 298 atoms create_atoms CPU = 0.001 seconds 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4184516 4.4184516 3.1674131 Created 298 atoms create_atoms CPU = 0.000 seconds 298 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 28 1 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 588 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3968.6984 0 -3968.6984 5311.704 35 0 -3990.0867 0 -3990.0867 -9824.9855 Loop time of 4.73241 on 1 procs for 35 steps with 588 atoms 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3968.69838590634 -3990.08280073872 -3990.08672770982 Force two-norm initial, final = 35.680936 0.20350164 Force max component initial, final = 8.9344960 0.031712631 Final line search alpha, max atom move = 1.0000000 0.031712631 Iterations, force evaluations = 35 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7259 | 4.7259 | 4.7259 | 0.0 | 99.86 Neigh | 0.0023675 | 0.0023675 | 0.0023675 | 0.0 | 0.05 Comm | 0.0024535 | 0.0024535 | 0.0024535 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001674 | | | 0.04 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790.00 ave 5790 max 5790 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: 79068.0 ave 79068 max 79068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79068 Ave neighs/atom = 134.46939 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3990.0867 0 -3990.0867 -9824.9855 9406.5656 38 0 -3990.1562 0 -3990.1562 -2863.0509 9378.8981 Loop time of 0.451913 on 1 procs for 3 steps with 588 atoms 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3990.08672770982 -3990.15621191187 -3990.15623593636 Force two-norm initial, final = 66.680522 0.22578261 Force max component initial, final = 48.923491 0.055205588 Final line search alpha, max atom move = 0.0016606471 9.1676997e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45115 | 0.45115 | 0.45115 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001952 | 0.0001952 | 0.0001952 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005674 | | | 0.13 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790.00 ave 5790 max 5790 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: 79096.0 ave 79096 max 79096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79096 Ave neighs/atom = 134.51701 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3990.1562 0 -3990.1562 -2863.0509 Loop time of 2.00002e-06 on 1 procs for 0 steps with 588 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: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790.00 ave 5790 max 5790 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: 79144.0 ave 79144 max 79144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79144 Ave neighs/atom = 134.59864 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) = 4.664 | 4.664 | 4.664 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 -3990.1562 -3990.1562 27.207025 108.99481 3.1627507 -2863.0509 -2863.0509 9.4167722 -8593.6715 -4.8979337 2.4625602 193.73365 Loop time of 2.1999e-06 on 1 procs for 0 steps with 588 atoms 181.8% 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: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790.00 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39572.0 ave 39572 max 39572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79144.0 ave 79144 max 79144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79144 Ave neighs/atom = 134.59864 Neighbor list builds = 0 Dangerous builds = 0 588 -3990.15623593636 eV 2.46256017250905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05