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 -58.5103 0) to (29.2533 58.5103 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05046 4.05046 3.62843 Created 522 atoms create_atoms CPU = 0.000172853 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05046 4.05046 3.62843 Created 522 atoms create_atoms CPU = 8.4877e-05 secs 522 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 = 8 31 1 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 20 atoms, new total = 1024 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 = 8 31 1 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4268.7019 0 -4268.7019 -5762.807 78 0 -4285.2508 0 -4285.2508 -13864.362 Loop time of 0.462963 on 1 procs for 78 steps with 1024 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4268.70190228 -4285.24749176 -4285.25075062 Force two-norm initial, final = 5.80254 0.247771 Force max component initial, final = 1.33004 0.057784 Final line search alpha, max atom move = 1 0.057784 Iterations, force evaluations = 78 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44722 | 0.44722 | 0.44722 | 0.0 | 96.60 Neigh | 0.004741 | 0.004741 | 0.004741 | 0.0 | 1.02 Comm | 0.0073581 | 0.0073581 | 0.0073581 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00364 | | | 0.79 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 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: 144192 ave 144192 max 144192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144192 Ave neighs/atom = 140.812 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4285.2508 0 -4285.2508 -13864.362 12420.989 248 0 -4305.1342 0 -4305.1342 31104.923 11812.301 Loop time of 0.710195 on 1 procs for 170 steps with 1024 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4285.25075062 -4305.13155935 -4305.13422131 Force two-norm initial, final = 138.556 7.92124 Force max component initial, final = 136.03 5.98106 Final line search alpha, max atom move = 0.000197701 0.00118246 Iterations, force evaluations = 170 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66109 | 0.66109 | 0.66109 | 0.0 | 93.09 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 1.75 Comm | 0.0083549 | 0.0083549 | 0.0083549 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02833 | | | 3.99 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 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: 157836 ave 157836 max 157836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157836 Ave neighs/atom = 154.137 Neighbor list builds = 3 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 = 7 31 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4305.1342 0 -4305.1342 31104.923 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 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: 161696 ave 161696 max 161696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161696 Ave neighs/atom = 157.906 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) = 5.158 | 5.158 | 5.158 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 -4305.1342 -4305.1342 25.559418 117.02058 3.9493106 31104.923 31104.923 708.80931 92295.014 310.94532 2.2078022 338.59277 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80848 ave 80848 max 80848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161696 ave 161696 max 161696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161696 Ave neighs/atom = 157.906 Neighbor list builds = 0 Dangerous builds = 0 1024 -4305.13397717254 eV 2.20780216993053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01