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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -58.993 0) to (29.4947 58.993 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99141 4.99141 3.65837 Created 521 atoms create_atoms CPU = 0.000194073 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99141 4.99141 3.65837 Created 521 atoms create_atoms CPU = 0.000102997 secs 521 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1040 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4108.9817 0 -4108.9817 14269.173 300 0 -4159.5934 0 -4159.5934 -4766.0458 Loop time of 1.93946 on 1 procs for 300 steps with 1040 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 = -4108.9816759 -4159.59011681 -4159.59342061 Force two-norm initial, final = 41.9549 0.208544 Force max component initial, final = 10.6456 0.0649289 Final line search alpha, max atom move = 1 0.0649289 Iterations, force evaluations = 300 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 97.21 Neigh | 0.014188 | 0.014188 | 0.014188 | 0.0 | 0.73 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01445 | | | 0.74 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7710 ave 7710 max 7710 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: 145472 ave 145472 max 145472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145472 Ave neighs/atom = 139.877 Neighbor list builds = 4 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -4159.5934 0 -4159.5934 -4766.0458 12730.981 351 0 -4174.0417 0 -4174.0417 -15920.29 12846.184 Loop time of 0.188507 on 1 procs for 51 steps with 1040 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4159.59342061 -4174.03777173 -4174.04167562 Force two-norm initial, final = 480.345 2.74993 Force max component initial, final = 422.81 0.711953 Final line search alpha, max atom move = 0.000166924 0.000118842 Iterations, force evaluations = 51 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17403 | 0.17403 | 0.17403 | 0.0 | 92.32 Neigh | 0.0041571 | 0.0041571 | 0.0041571 | 0.0 | 2.21 Comm | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007919 | | | 4.20 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 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: 145642 ave 145642 max 145642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145642 Ave neighs/atom = 140.04 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.16 | 5.16 | 5.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4174.0417 0 -4174.0417 -15920.29 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 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: 145678 ave 145678 max 145678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145678 Ave neighs/atom = 140.075 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) = 5.16 | 5.16 | 5.16 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 -4174.0417 -4174.0417 28.46785 117.98609 3.8246233 -15920.29 -15920.29 59.998985 -47728.04 -92.830123 2.250167 552.52692 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72839 ave 72839 max 72839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145678 ave 145678 max 145678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145678 Ave neighs/atom = 140.075 Neighbor list builds = 0 Dangerous builds = 0 1040 -4174.04167561638 eV 2.25016700972082 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02