LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -46.7602 0) to (26.995 46.7602 6.24812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78463 5.56627 6.24812 Created 676 atoms create_atoms CPU = 0.000823021 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78463 5.56627 6.24812 Created 676 atoms create_atoms CPU = 0.000617027 secs 676 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 16 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 7.962 | 7.962 | 7.962 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4586.8264 0 -4586.8264 7840.1312 57 0 -4664.0726 0 -4664.0726 -10833.921 Loop time of 2.7322 on 1 procs for 57 steps with 1328 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 = -4586.82644362 -4664.06871682 -4664.07262676 Force two-norm initial, final = 64.0666 0.25112 Force max component initial, final = 14.7344 0.0197399 Final line search alpha, max atom move = 1 0.0197399 Iterations, force evaluations = 57 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6578 | 2.6578 | 2.6578 | 0.0 | 97.28 Neigh | 0.058269 | 0.058269 | 0.058269 | 0.0 | 2.13 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004764 | | | 0.17 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828808 ave 828808 max 828808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828808 Ave neighs/atom = 624.102 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.962 | 7.962 | 7.962 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4664.0726 0 -4664.0726 -10833.921 15773.883 59 0 -4664.0957 0 -4664.0957 -8582.1941 15747.614 Loop time of 0.151562 on 1 procs for 2 steps with 1328 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 = -4664.07262676 -4664.09570211 -4664.09570918 Force two-norm initial, final = 39.0417 0.441469 Force max component initial, final = 30.3559 0.301901 Final line search alpha, max atom move = 0.00660619 0.00199442 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14954 | 0.14954 | 0.14954 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00144 | | | 0.95 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 831120 ave 831120 max 831120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 831120 Ave neighs/atom = 625.843 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 8.1 | 8.1 | 8.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4664.0957 0 -4664.0957 -8582.1941 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 831528 ave 831528 max 831528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 831528 Ave neighs/atom = 626.151 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) = 8.1 | 8.1 | 8.1 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 -4664.0957 -4664.0957 26.974354 93.520485 6.2424772 -8582.1941 -8582.1941 30.692272 -25757.688 -19.586799 2.3445886 875.78625 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1328 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415764 ave 415764 max 415764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 831528 ave 831528 max 831528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 831528 Ave neighs/atom = 626.151 Neighbor list builds = 0 Dangerous builds = 0 1328 -4664.09570917717 eV 2.34458858825243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03