LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -52.7705 0) to (52.7664 52.7705 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34547 4.34547 4.047 Created 682 atoms create_atoms CPU = 0.000274181 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34547 4.34547 4.047 Created 682 atoms create_atoms CPU = 0.000141859 secs 682 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1340 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4468.0835 0 -4468.0835 -117.62545 223 0 -4489.808 0 -4489.808 -8227.6394 Loop time of 11.4203 on 1 procs for 223 steps with 1340 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4468.08351756 -4489.80800992 -4489.80800992 Force two-norm initial, final = 17.4751 1.23335e-05 Force max component initial, final = 3.9597 2.31512e-06 Final line search alpha, max atom move = 1 2.31512e-06 Iterations, force evaluations = 223 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 99.66 Neigh | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 0.04 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0142 | | | 0.12 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57030 ave 57030 max 57030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114060 ave 114060 max 114060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114060 Ave neighs/atom = 85.1194 Neighbor list builds = 1 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223 0 -4489.808 0 -4489.808 -8227.6394 22537.809 1223 0 -4490.1856 0 -4490.1856 -2383.9074 22364.113 Loop time of 50.3299 on 1 procs for 1000 steps with 1340 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4489.80800992 -4490.18561181 -4490.18561183 Force two-norm initial, final = 131.694 0.0141922 Force max component initial, final = 105.644 0.0112602 Final line search alpha, max atom move = 0.0563087 0.000634047 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.867 | 49.867 | 49.867 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.21 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3589 | | | 0.71 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57088 ave 57088 max 57088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114176 ave 114176 max 114176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114176 Ave neighs/atom = 85.206 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.06 | 12.06 | 12.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4490.1856 0 -4490.1856 -2383.9074 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57220 ave 57220 max 57220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 85.403 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.06 | 12.06 | 12.06 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 -4490.1856 -4490.1856 52.637895 105.54093 4.0256151 -2383.9074 -2383.9074 0.80472074 -7152.2718 -0.25495606 2.4471728 564.94355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57220 ave 57220 max 57220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 85.403 Neighbor list builds = 0 Dangerous builds = 0 1340 -4490.18561183089 eV 2.44717283097587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01