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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -33.3077 0) to (40.79 33.3077 6.89477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66172 4.28206 4.59651 Created 842 atoms create_atoms CPU = 0.000365973 secs 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66172 4.28206 4.59651 Created 842 atoms create_atoms CPU = 0.000372887 secs 842 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 18 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1662 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6484.9062 0 -6484.9062 52950.731 103 0 -6811.4813 0 -6811.4813 -8779.3188 Loop time of 1.43901 on 1 procs for 103 steps with 1662 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6484.90621161 -6811.47515774 -6811.48131109 Force two-norm initial, final = 354.806 0.412544 Force max component initial, final = 56.5836 0.0810841 Final line search alpha, max atom move = 1 0.0810841 Iterations, force evaluations = 103 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 97.63 Neigh | 0.01513 | 0.01513 | 0.01513 | 0.0 | 1.05 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007715 | | | 0.54 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 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: 274028 ave 274028 max 274028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274028 Ave neighs/atom = 164.878 Neighbor list builds = 2 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -6811.4813 0 -6811.4813 -8779.3188 18734.787 105 0 -6811.5468 0 -6811.5468 -4541.8009 18693.525 Loop time of 0.029114 on 1 procs for 2 steps with 1662 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6811.48131109 -6811.54420246 -6811.54680102 Force two-norm initial, final = 83.2217 1.86782 Force max component initial, final = 65.814 1.57642 Final line search alpha, max atom move = 6.96894e-05 0.000109859 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028344 | 0.028344 | 0.028344 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005996 | | | 2.06 Nlocal: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 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: 273852 ave 273852 max 273852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273852 Ave neighs/atom = 164.773 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.683 | 5.683 | 5.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6811.5468 0 -6811.5468 -4541.8009 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1662 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: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 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: 273936 ave 273936 max 273936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273936 Ave neighs/atom = 164.823 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) = 5.683 | 5.683 | 5.683 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 -6811.5468 -6811.5468 40.737954 66.615452 6.8883785 -4541.8009 -4541.8009 -75.206603 -13685.182 134.98542 2.2474426 1692.7118 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1662 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: 1662 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136968 ave 136968 max 136968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273936 ave 273936 max 273936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273936 Ave neighs/atom = 164.823 Neighbor list builds = 0 Dangerous builds = 0 1662 -6811.54680102117 eV 2.24744257976278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01