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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -54.7917 0) to (38.741 54.7917 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.117 6.24776 5.13137 Created 915 atoms create_atoms CPU = 0.000814199 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.117 6.24776 5.13137 Created 915 atoms create_atoms CPU = 0.000654936 secs 915 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1812 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7502.4385 0 -7502.4385 13374.16 770 0 -7673.6241 0 -7673.6241 -24574.325 Loop time of 8.35222 on 1 procs for 770 steps with 1812 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7502.43851442 -7673.61720974 -7673.62411463 Force two-norm initial, final = 97.5828 0.318295 Force max component initial, final = 23.5923 0.0833504 Final line search alpha, max atom move = 0.617749 0.0514896 Iterations, force evaluations = 770 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0733 | 8.0733 | 8.0733 | 0.0 | 96.66 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.59 Comm | 0.087631 | 0.087631 | 0.087631 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05842 | | | 0.70 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480 ave 9480 max 9480 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: 278688 ave 278688 max 278688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278688 Ave neighs/atom = 153.801 Neighbor list builds = 19 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 : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press Volume 770 0 -7673.6241 0 -7673.6241 -24574.325 21784.596 799 0 -7687.3875 0 -7687.3875 -98.230941 21392.555 Loop time of 0.176676 on 1 procs for 29 steps with 1812 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7673.62411463 -7687.38574124 -7687.38753211 Force two-norm initial, final = 892.147 2.15566 Force max component initial, final = 888.673 0.86473 Final line search alpha, max atom move = 0.00011891 0.000102825 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1689 | 0.1689 | 0.1689 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006115 | | | 3.46 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440 ave 9440 max 9440 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: 278796 ave 278796 max 278796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278796 Ave neighs/atom = 153.861 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.723 | 5.723 | 5.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7687.3875 0 -7687.3875 -98.230941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9692 ave 9692 max 9692 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: 288140 ave 288140 max 288140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288140 Ave neighs/atom = 159.018 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) = 5.723 | 5.723 | 5.723 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 -7687.3875 -7687.3875 39.146702 109.58341 4.9868081 -98.230941 -98.230941 -65.44138 -174.24375 -55.007695 2.30598 5553.3075 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9692 ave 9692 max 9692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144070 ave 144070 max 144070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288140 ave 288140 max 288140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288140 Ave neighs/atom = 159.018 Neighbor list builds = 0 Dangerous builds = 0 1812 -7687.38710009146 eV 2.30598000759673 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08