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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -71.9069 0) to (50.8431 71.9069 5.64923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90461 6.65768 5.64923 Created 1299 atoms create_atoms CPU = 0.000735998 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.90461 6.65768 5.64923 Created 1299 atoms create_atoms CPU = 0.000588179 secs 1299 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 14 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2572 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.107 | 6.107 | 6.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8407.8847 0 -8407.8847 1322.5849 92 0 -8436.236 0 -8436.236 -3240.2149 Loop time of 2.84082 on 1 procs for 92 steps with 2572 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 = -8407.88467294 -8436.2281287 -8436.23601783 Force two-norm initial, final = 21.9954 0.196636 Force max component initial, final = 5.37855 0.0332785 Final line search alpha, max atom move = 1 0.0332785 Iterations, force evaluations = 92 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8106 | 2.8106 | 2.8106 | 0.0 | 98.94 Neigh | 0.00897 | 0.00897 | 0.00897 | 0.0 | 0.32 Comm | 0.011955 | 0.011955 | 0.011955 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009317 | | | 0.33 Nlocal: 2572 ave 2572 max 2572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10315 ave 10315 max 10315 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: 338348 ave 338348 max 338348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338348 Ave neighs/atom = 131.551 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.107 | 6.107 | 6.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -8436.236 0 -8436.236 -3240.2149 41306.819 95 0 -8436.3344 0 -8436.3344 -1815.8775 41159.764 Loop time of 0.0984361 on 1 procs for 3 steps with 2572 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8436.23601783 -8436.32648195 -8436.33436497 Force two-norm initial, final = 67.9886 4.01679 Force max component initial, final = 62.8986 4.01028 Final line search alpha, max atom move = 5.54266e-05 0.000222276 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097017 | 0.097017 | 0.097017 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001102 | | | 1.12 Nlocal: 2572 ave 2572 max 2572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 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: 338588 ave 338588 max 338588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338588 Ave neighs/atom = 131.644 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.245 | 6.245 | 6.245 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8436.3344 0 -8436.3344 -1815.8775 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2572 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: 2572 ave 2572 max 2572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 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: 338796 ave 338796 max 338796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338796 Ave neighs/atom = 131.725 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) = 6.245 | 6.245 | 6.245 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 -8436.3344 -8436.3344 50.806903 143.81389 5.6331242 -1815.8775 -1815.8775 155.99235 -5601.0667 -2.5579594 2.5795619 1998.0834 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2572 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: 2572 ave 2572 max 2572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169398 ave 169398 max 169398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338796 ave 338796 max 338796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338796 Ave neighs/atom = 131.725 Neighbor list builds = 0 Dangerous builds = 0 2572 -8436.33436496723 eV 2.57956193310372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03