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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -47.9827 0) to (33.9263 47.9827 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.31187 6.13685 5.17371 Created 693 atoms create_atoms CPU = 0.000550032 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.31187 6.13685 5.17371 Created 693 atoms create_atoms CPU = 0.000393867 secs 693 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 1357 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.101 | 5.101 | 5.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5383.4252 0 -5383.4252 763.89613 909 0 -5494.866 0 -5494.866 -77055.412 Loop time of 7.54905 on 1 procs for 909 steps with 1357 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 = -5383.42520679 -5494.86135457 -5494.86597608 Force two-norm initial, final = 22.6117 0.204309 Force max component initial, final = 4.81532 0.0459714 Final line search alpha, max atom move = 0.903606 0.0415401 Iterations, force evaluations = 909 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3189 | 7.3189 | 7.3189 | 0.0 | 96.95 Neigh | 0.091869 | 0.091869 | 0.091869 | 0.0 | 1.22 Comm | 0.084015 | 0.084015 | 0.084015 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05423 | | | 0.72 Nlocal: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 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: 181642 ave 181642 max 181642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181642 Ave neighs/atom = 133.856 Neighbor list builds = 18 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 : 909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 909 0 -5494.866 0 -5494.866 -77055.412 16844.286 954 0 -5527.2917 0 -5527.2917 -5711.9219 15981.649 Loop time of 0.178292 on 1 procs for 45 steps with 1357 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5494.86597608 -5527.29009274 -5527.29172681 Force two-norm initial, final = 1326.03 4.98516 Force max component initial, final = 1173.73 2.5898 Final line search alpha, max atom move = 0.00013879 0.000359438 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16994 | 0.16994 | 0.16994 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006573 | | | 3.69 Nlocal: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 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: 181584 ave 181584 max 181584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181584 Ave neighs/atom = 133.813 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.239 | 5.239 | 5.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5527.2917 0 -5527.2917 -5711.9219 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1357 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: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7520 ave 7520 max 7520 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: 190228 ave 190228 max 190228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190228 Ave neighs/atom = 140.183 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) = 5.239 | 5.239 | 5.239 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 -5527.2917 -5527.2917 33.672298 95.965327 4.9457765 -5711.9219 -5711.9219 -223.3148 -16664.259 -248.19157 2.2504421 4570.7055 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1357 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 | | 1.907e-06 | | |100.00 Nlocal: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7520 ave 7520 max 7520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95114 ave 95114 max 95114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190228 ave 190228 max 190228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190228 Ave neighs/atom = 140.183 Neighbor list builds = 0 Dangerous builds = 0 1357 -5527.29172681033 eV 2.25044205127561 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07