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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -46.0127 0) to (10.8444 46.0127 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02469 5.11212 5.11212 Created 218 atoms create_atoms CPU = 0.000295162 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02469 5.11212 5.11212 Created 218 atoms create_atoms CPU = 0.000144958 secs 218 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 2 17 1 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 428 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1502.8791 0 -1502.8791 2469.1142 43 0 -1510.4201 0 -1510.4201 -8980.6998 Loop time of 0.447389 on 1 procs for 43 steps with 428 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1502.87912901 -1510.41915912 -1510.42010628 Force two-norm initial, final = 14.4803 0.0773468 Force max component initial, final = 5.57035 0.0145911 Final line search alpha, max atom move = 1 0.0145911 Iterations, force evaluations = 43 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44191 | 0.44191 | 0.44191 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041952 | 0.0041952 | 0.0041952 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001283 | | | 0.29 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8449 ave 8449 max 8449 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: 194988 ave 194988 max 194988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194988 Ave neighs/atom = 455.579 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1510.4201 0 -1510.4201 -8980.6998 5101.7064 47 0 -1510.479 0 -1510.479 -2357.9155 5076.3252 Loop time of 0.0326369 on 1 procs for 4 steps with 428 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1510.42010628 -1510.47891661 -1510.47896146 Force two-norm initial, final = 33.1718 0.0940862 Force max component initial, final = 24.554 0.0175231 Final line search alpha, max atom move = 0.00216075 3.7863e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031709 | 0.031709 | 0.031709 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006542 | | | 2.00 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 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: 196456 ave 196456 max 196456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196456 Ave neighs/atom = 459.009 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.153 | 5.153 | 5.153 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1510.479 0 -1510.479 -2357.9155 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 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: 196756 ave 196756 max 196756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196756 Ave neighs/atom = 459.71 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) = 5.153 | 5.153 | 5.153 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 -1510.479 -1510.479 10.820578 92.025352 5.0979018 -2357.9155 -2357.9155 -4.7467311 -7070.1216 1.1217763 2.3674128 178.4165 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98378 ave 98378 max 98378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196756 ave 196756 max 196756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196756 Ave neighs/atom = 459.71 Neighbor list builds = 0 Dangerous builds = 0 428 -1510.47896145875 eV 2.36741281892474 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00