LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 Created orthogonal box = (0 -34.4813 0) to (7.03783 34.4813 7.70956) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2227 4.59709 5.13971 Created 122 atoms create_atoms CPU = 0.00013113 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2227 4.59709 5.13971 Created 122 atoms create_atoms CPU = 4.29153e-05 secs 122 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 17 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 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.47 | 4.47 | 4.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1617.6216 0 -1617.6216 -11559.658 23 0 -1622.9465 0 -1622.9465 -29788.677 Loop time of 0.026484 on 1 procs for 23 steps with 236 atoms 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1617.62160867 -1622.94529407 -1622.94646298 Force two-norm initial, final = 7.15398 0.100349 Force max component initial, final = 1.77502 0.012446 Final line search alpha, max atom move = 1 0.012446 Iterations, force evaluations = 23 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025736 | 0.025736 | 0.025736 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002387 | | | 0.90 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 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: 38484 ave 38484 max 38484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38484 Ave neighs/atom = 163.068 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1622.9465 0 -1622.9465 -29788.677 3741.8185 28 0 -1623.1433 0 -1623.1433 -8200.4725 3717.0292 Loop time of 0.0052681 on 1 procs for 5 steps with 236 atoms 189.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1622.94646298 -1623.14324932 -1623.14332517 Force two-norm initial, final = 83.3264 0.193148 Force max component initial, final = 61.1681 0.0415135 Final line search alpha, max atom move = 0.00128563 5.3371e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0049171 | 0.0049171 | 0.0049171 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002532 | | | 4.81 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2749 ave 2749 max 2749 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: 36340 ave 36340 max 36340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36340 Ave neighs/atom = 153.983 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1623.1433 0 -1623.1433 -8200.4725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2755 ave 2755 max 2755 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: 36840 ave 36840 max 36840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36840 Ave neighs/atom = 156.102 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) = 4.609 | 4.609 | 4.609 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 -1623.1433 -1623.1433 7.0167305 68.962692 7.6815166 -8200.4725 -8200.4725 -17.312023 -24587.183 3.0776722 2.3937235 248.20195 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2755 ave 2755 max 2755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18420 ave 18420 max 18420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36840 ave 36840 max 36840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36840 Ave neighs/atom = 156.102 Neighbor list builds = 0 Dangerous builds = 0 236 -1615.55312148934 eV 2.39372350647659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00