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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -37.7413 0) to (32.6817 37.7413 6.40941) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86595 5.80578 6.40941 Created 628 atoms create_atoms CPU = 0.000245094 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86595 5.80578 6.40941 Created 628 atoms create_atoms CPU = 0.00019598 secs 628 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 20 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1233 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4835.7277 0 -4835.7277 16837.838 328 0 -4944.1479 0 -4944.1479 -74674.911 Loop time of 3.71491 on 1 procs for 328 steps with 1233 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4835.72766532 -4944.1431045 -4944.14789199 Force two-norm initial, final = 112.852 0.336455 Force max component initial, final = 19.2209 0.129777 Final line search alpha, max atom move = 0.879325 0.114116 Iterations, force evaluations = 328 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6432 | 3.6432 | 3.6432 | 0.0 | 98.07 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 0.71 Comm | 0.027384 | 0.027384 | 0.027384 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01803 | | | 0.49 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 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: 191022 ave 191022 max 191022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191022 Ave neighs/atom = 154.925 Neighbor list builds = 5 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 : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328 0 -4944.1479 0 -4944.1479 -74674.911 15811.381 372 0 -4964.7401 0 -4964.7401 -10015.385 15037.638 Loop time of 0.322709 on 1 procs for 44 steps with 1233 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4944.14789199 -4964.73597992 -4964.74005935 Force two-norm initial, final = 1084.14 13.6769 Force max component initial, final = 899.802 12.8404 Final line search alpha, max atom move = 0.000310836 0.00399126 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30807 | 0.30807 | 0.30807 | 0.0 | 95.47 Neigh | 0.0060291 | 0.0060291 | 0.0060291 | 0.0 | 1.87 Comm | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006628 | | | 2.05 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6504 ave 6504 max 6504 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: 196106 ave 196106 max 196106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196106 Ave neighs/atom = 159.048 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4964.7401 0 -4964.7401 -10015.385 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6504 ave 6504 max 6504 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: 196698 ave 196698 max 196698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196698 Ave neighs/atom = 159.528 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) = 5.587 | 5.587 | 5.587 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 -4964.7401 -4964.7401 31.459921 75.482589 6.3324999 -10015.385 -10015.385 -1316.9275 -28529.638 -199.59003 2.2115902 2746.7566 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6504 ave 6504 max 6504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98349 ave 98349 max 98349 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196698 ave 196698 max 196698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196698 Ave neighs/atom = 159.528 Neighbor list builds = 0 Dangerous builds = 0 1233 -4964.74005935216 eV 2.21159018487252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04