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 -65.3154 0) to (46.1824 65.3154 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27168 6.04738 5.13137 Created 1299 atoms create_atoms CPU = 0.00100112 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27168 6.04738 5.13137 Created 1299 atoms create_atoms CPU = 0.000891924 secs 1299 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 = 13 35 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 23 atoms, new total = 2575 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 = 13 35 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) = 6.148 | 6.148 | 6.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10704.544 0 -10704.544 7852.749 1040 0 -10934.741 0 -10934.741 -25500.978 Loop time of 16.446 on 1 procs for 1040 steps with 2575 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 = -10704.5435892 -10934.7304086 -10934.7412325 Force two-norm initial, final = 83.187 0.422749 Force max component initial, final = 23.7552 0.120846 Final line search alpha, max atom move = 0.38241 0.0462125 Iterations, force evaluations = 1040 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 96.57 Neigh | 0.29248 | 0.29248 | 0.29248 | 0.0 | 1.78 Comm | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1095 | | | 0.67 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12473 ave 12473 max 12473 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: 399510 ave 399510 max 399510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399510 Ave neighs/atom = 155.15 Neighbor list builds = 29 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 : 1040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.53 | 6.53 | 6.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1040 0 -10934.741 0 -10934.741 -25500.978 30956.727 1072 0 -10959.866 0 -10959.866 11301.619 30165.046 Loop time of 0.22817 on 1 procs for 32 steps with 2575 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 = -10934.7412325 -10959.8614584 -10959.8655519 Force two-norm initial, final = 1545.15 3.21131 Force max component initial, final = 1535.55 1.8656 Final line search alpha, max atom move = 6.1608e-05 0.000114936 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21819 | 0.21819 | 0.21819 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007797 | | | 3.42 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12441 ave 12441 max 12441 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: 399952 ave 399952 max 399952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399952 Ave neighs/atom = 155.321 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 = 13 35 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) = 6.668 | 6.668 | 6.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10959.866 0 -10959.866 11301.619 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12769 ave 12769 max 12769 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: 415766 ave 415766 max 415766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415766 Ave neighs/atom = 161.463 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) = 6.668 | 6.668 | 6.668 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 -10959.866 -10959.866 46.451308 130.6307 4.9711948 11301.619 11301.619 -75.093967 34075.948 -95.995933 2.2746687 8655.7063 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12769 ave 12769 max 12769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207883 ave 207883 max 207883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415766 ave 415766 max 415766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415766 Ave neighs/atom = 161.463 Neighbor list builds = 0 Dangerous builds = 0 2575 -10959.8649379475 eV 2.27466868201952 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16