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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -29.1374 0) to (4.46035 29.1374 6.30788) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46035 3.64186 4.20525 Created 198 atoms create_atoms CPU = 0.000257969 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46035 3.64186 4.20525 Created 198 atoms create_atoms CPU = 0.000127077 secs 198 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 21 3 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 372 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -68587.347 0 -68587.347 -10446890 289 0 -1.4852753e+09 0 -1.4852753e+09 -9.3909243e+11 Loop time of 61.9793 on 1 procs for 289 steps with 372 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -68587.346647 -1485275271.38 -1485275271.38 Force two-norm initial, final = 948.087 6.75201e+07 Force max component initial, final = 163.443 2.74823e+07 Final line search alpha, max atom move = 1.47425e-24 4.05157e-17 Iterations, force evaluations = 289 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.927 | 61.927 | 61.927 | 0.0 | 99.92 Neigh | 0.032107 | 0.032107 | 0.032107 | 0.0 | 0.05 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006268 | | | 0.01 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 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: 67652 ave 67652 max 67652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67652 Ave neighs/atom = 181.86 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -1.4852753e+09 0 -1.4852753e+09 -9.3909243e+11 1639.5832 296 0 -1.4865122e+09 0 -1.4865122e+09 -9.3792149e+11 1638.8943 Loop time of 7.63257 on 1 procs for 7 steps with 372 atoms 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1485275271.38 -1486510756.1 -1486512179.39 Force two-norm initial, final = 2.91432e+09 2.91395e+09 Force max component initial, final = 2.91341e+09 2.91301e+09 Final line search alpha, max atom move = 1.67621e-16 4.88281e-07 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.627 | 7.627 | 7.627 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004154 | | | 0.05 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 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: 67658 ave 67658 max 67658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67658 Ave neighs/atom = 181.876 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.729 | 4.729 | 4.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4865122e+09 0 -1.4865122e+09 -9.3792149e+11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 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: 67672 ave 67672 max 67672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67672 Ave neighs/atom = 181.914 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) = 4.729 | 4.729 | 4.729 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 -1.4865122e+09 -1.4865122e+09 4.4584537 58.27487 6.3079085 -9.3792149e+11 -9.3792149e+11 -2.8465384e+12 2.5116786e+09 3.026224e+10 0 565.34359 Loop time of 9.53674e-07 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33836 ave 33836 max 33836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67672 ave 67672 max 67672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67672 Ave neighs/atom = 181.914 Neighbor list builds = 0 Dangerous builds = 0 372 -1486512187.82917 eV 0 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10