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 = 3.52 3.52 3.52 Created orthogonal box = (0 -63.7534 0) to (22.539 63.7534 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04705 5.44207 4.97803 Created 658 atoms create_atoms CPU = 0.000568867 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04705 5.44207 4.97803 Created 658 atoms create_atoms CPU = 0.000423908 secs 658 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 38 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5753.7132 0 -5753.7132 8395.9857 41 0 -5792.0839 0 -5792.0839 -7174.0782 Loop time of 0.255571 on 1 procs for 41 steps with 1304 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5753.71317954 -5792.07819797 -5792.08391044 Force two-norm initial, final = 58.1948 0.27116 Force max component initial, final = 16.0096 0.032046 Final line search alpha, max atom move = 1 0.032046 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24496 | 0.24496 | 0.24496 | 0.0 | 95.85 Neigh | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 1.82 Comm | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002578 | | | 1.01 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6753 ave 6753 max 6753 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: 173144 ave 173144 max 173144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173144 Ave neighs/atom = 132.779 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -5792.0839 0 -5792.0839 -7174.0782 14306.25 44 0 -5792.18 0 -5792.18 -2585.8278 14269.395 Loop time of 0.0178649 on 1 procs for 3 steps with 1304 atoms 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5792.08391044 -5792.17456619 -5792.17995126 Force two-norm initial, final = 76.2229 2.69597 Force max component initial, final = 74.636 2.45165 Final line search alpha, max atom move = 6.79242e-05 0.000166526 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017 | 0.017 | 0.017 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006678 | | | 3.74 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781 ave 6781 max 6781 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: 173176 ave 173176 max 173176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173176 Ave neighs/atom = 132.804 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.232 | 5.232 | 5.232 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5792.18 0 -5792.18 -2585.8278 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781 ave 6781 max 6781 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: 173224 ave 173224 max 173224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173224 Ave neighs/atom = 132.84 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) = 5.232 | 5.232 | 5.232 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 -5792.18 -5792.18 22.53962 127.50686 4.9650706 -2585.8278 -2585.8278 275.28025 -8154.1442 121.38069 2.329312 461.11098 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781 ave 6781 max 6781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86612 ave 86612 max 86612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173224 ave 173224 max 173224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173224 Ave neighs/atom = 132.84 Neighbor list builds = 0 Dangerous builds = 0 1304 -5792.17995125537 eV 2.32931198890809 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00