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 = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -47.6587 0) to (33.6972 47.6587 5.13877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26925 6.09541 5.13877 Created 695 atoms create_atoms CPU = 0.00100684 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26925 6.09541 5.13877 Created 695 atoms create_atoms CPU = 0.000829935 secs 695 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1360 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5539.9497 0 -5539.9497 -2335.4719 138 0 -5564.4192 0 -5564.4192 -10294.783 Loop time of 47.3306 on 1 procs for 138 steps with 1360 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5539.94967139 -5564.4136339 -5564.41917959 Force two-norm initial, final = 17.1852 0.197704 Force max component initial, final = 3.78818 0.0246358 Final line search alpha, max atom move = 1 0.0246358 Iterations, force evaluations = 138 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.3 | 47.3 | 47.3 | 0.0 | 99.94 Neigh | 0.0060141 | 0.0060141 | 0.0060141 | 0.0 | 0.01 Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01064 | | | 0.02 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 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: 76254 ave 76254 max 76254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76254 Ave neighs/atom = 56.0691 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -5564.4192 0 -5564.4192 -10294.783 16505.366 143 0 -5564.6052 0 -5564.6052 -6307.1101 16456.504 Loop time of 1.29781 on 1 procs for 5 steps with 1360 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5564.41917959 -5564.60439276 -5564.60518345 Force two-norm initial, final = 91.1082 2.19218 Force max component initial, final = 90.7251 2.08075 Final line search alpha, max atom move = 0.000181499 0.000377654 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2968 | 1.2968 | 1.2968 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008399 | | | 0.06 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 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: 76056 ave 76056 max 76056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76056 Ave neighs/atom = 55.9235 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.802 | 4.802 | 4.802 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5564.6052 0 -5564.6052 -6307.1101 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 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: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 56.1103 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) = 4.802 | 4.802 | 4.802 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 -5564.6052 -5564.6052 33.734989 95.31733 5.1178214 -6307.1101 -6307.1101 -62.041427 -18657.536 -201.75248 2.4334941 890.44812 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38155 ave 38155 max 38155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 56.1103 Neighbor list builds = 0 Dangerous builds = 0 1360 -3476.68555675156 eV 2.43349409566041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49