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 = 4.05 4.05 4.05 Created orthogonal box = (0 -65.8088 0) to (13.4323 65.8088 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1056 5.98225 6.61362 Created 530 atoms create_atoms CPU = 0.000259161 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1056 5.98225 6.61362 Created 530 atoms create_atoms CPU = 0.000179052 secs 530 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 35 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1046 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3502.944 0 -3502.944 -487.84494 34 0 -3510.1884 0 -3510.1884 -2131.6291 Loop time of 0.135706 on 1 procs for 34 steps with 1046 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3502.94401352 -3510.18564114 -3510.18836416 Force two-norm initial, final = 13.8275 0.11815 Force max component initial, final = 6.06586 0.0336516 Final line search alpha, max atom move = 1 0.0336516 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12932 | 0.12932 | 0.12932 | 0.0 | 95.30 Neigh | 0.002877 | 0.002877 | 0.002877 | 0.0 | 2.12 Comm | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00161 | | | 1.19 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512 ave 5512 max 5512 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: 136392 ave 136392 max 136392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136392 Ave neighs/atom = 130.394 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3510.1884 0 -3510.1884 -2131.6291 17538.633 36 0 -3510.2215 0 -3510.2215 -73.15717 17492.798 Loop time of 0.011477 on 1 procs for 2 steps with 1046 atoms 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3510.18836416 -3510.2195003 -3510.22150135 Force two-norm initial, final = 35.7616 0.541656 Force max component initial, final = 25.6011 0.384158 Final line search alpha, max atom move = 0.000150361 5.77623e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010924 | 0.010924 | 0.010924 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004265 | | | 3.72 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512 ave 5512 max 5512 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: 136460 ave 136460 max 136460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136460 Ave neighs/atom = 130.459 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3510.2215 0 -3510.2215 -73.15717 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1046 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 | | 2.146e-06 | | |100.00 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512 ave 5512 max 5512 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: 136620 ave 136620 max 136620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136620 Ave neighs/atom = 130.612 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) = 5.162 | 5.162 | 5.162 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 -3510.2215 -3510.2215 13.414291 131.61752 9.9078144 -73.15717 -73.15717 -33.123788 -221.4882 35.140473 2.5400222 602.91997 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512 ave 5512 max 5512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68310 ave 68310 max 68310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136620 ave 136620 max 136620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136620 Ave neighs/atom = 130.612 Neighbor list builds = 0 Dangerous builds = 0 1046 -3510.22150134976 eV 2.54002221838974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00