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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -40.0305 0) to (13.3423 40.0305 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13164 5.13164 3.70048 Created 158 atoms create_atoms CPU = 0.00012517 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13164 5.13164 3.70048 Created 158 atoms create_atoms CPU = 4.69685e-05 secs 158 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 21 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 313 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1184.0123 0 -1184.0123 90524.247 230 0 -1249.8606 0 -1249.8606 -11728.996 Loop time of 0.640491 on 1 procs for 230 steps with 313 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 = -1184.01225063 -1249.85933111 -1249.8605773 Force two-norm initial, final = 112.21 0.138791 Force max component initial, final = 32.7311 0.0421403 Final line search alpha, max atom move = 1 0.0421403 Iterations, force evaluations = 230 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62166 | 0.62166 | 0.62166 | 0.0 | 97.06 Neigh | 0.0038459 | 0.0038459 | 0.0038459 | 0.0 | 0.60 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004751 | | | 0.74 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 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: 46790 ave 46790 max 46790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46790 Ave neighs/atom = 149.489 Neighbor list builds = 3 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230 0 -1249.8606 0 -1249.8606 -11728.996 3952.823 258 0 -1252.2854 0 -1252.2854 -14764.332 3969.7004 Loop time of 0.0311131 on 1 procs for 28 steps with 313 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1249.8605773 -1252.28460138 -1252.28538264 Force two-norm initial, final = 120.348 2.59836 Force max component initial, final = 94.9632 2.29443 Final line search alpha, max atom move = 0.0016129 0.00370068 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02914 | 0.02914 | 0.02914 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001452 | | | 4.67 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 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: 46818 ave 46818 max 46818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46818 Ave neighs/atom = 149.578 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1252.2854 0 -1252.2854 -14764.332 Loop time of 1.19209e-06 on 1 procs for 0 steps with 313 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 | | 1.192e-06 | | |100.00 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 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: 47346 ave 47346 max 47346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47346 Ave neighs/atom = 151.265 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) = 4.599 | 4.599 | 4.599 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 -1252.2854 -1252.2854 13.049227 80.060927 3.7997263 -14764.332 -14764.332 905.6955 -45150.66 -48.032746 2.2432271 154.34951 Loop time of 2.14577e-06 on 1 procs for 0 steps with 313 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 | | 2.146e-06 | | |100.00 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23673 ave 23673 max 23673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47346 ave 47346 max 47346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47346 Ave neighs/atom = 151.265 Neighbor list builds = 0 Dangerous builds = 0 313 -1252.28538263937 eV 2.24322710487782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00