LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -43.491037 0.0000000) to (15.375122 43.491037 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1250408 6.0399185 5.1250408 Created 292 atoms create_atoms CPU = 0.000 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1250408 6.0399185 5.1250408 Created 292 atoms create_atoms CPU = 0.000 seconds 292 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 574 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2347.585 0 -2347.585 27078.962 270 0 -2416.444 0 -2416.444 -4655.8843 Loop time of 7.30573 on 1 procs for 270 steps with 574 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 = -2347.58502762779 -2416.44160950121 -2416.44398735784 Force two-norm initial, final = 58.987865 0.15150051 Force max component initial, final = 13.354988 0.019903680 Final line search alpha, max atom move = 1.0000000 0.019903680 Iterations, force evaluations = 270 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2783 | 7.2783 | 7.2783 | 0.0 | 99.63 Neigh | 0.0080288 | 0.0080288 | 0.0080288 | 0.0 | 0.11 Comm | 0.012227 | 0.012227 | 0.012227 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007139 | | | 0.10 Nlocal: 574.000 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152.00 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70426.0 ave 70426 max 70426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70426 Ave neighs/atom = 122.69338 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270 0 -2416.444 0 -2416.444 -4655.8843 6854.0247 289 0 -2418.3329 0 -2418.3329 5980.2083 6804.9002 Loop time of 0.335037 on 1 procs for 19 steps with 574 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 = -2416.44398735784 -2418.33217660084 -2418.33293811044 Force two-norm initial, final = 179.94992 0.98232724 Force max component initial, final = 171.92401 0.29866776 Final line search alpha, max atom move = 0.00039574736 0.00011819698 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33316 | 0.33316 | 0.33316 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004509 | 0.0004509 | 0.0004509 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001425 | | | 0.43 Nlocal: 574.000 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157.00 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70410.0 ave 70410 max 70410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70410 Ave neighs/atom = 122.66551 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2418.3329 0 -2418.3329 5980.2083 Loop time of 1.80001e-06 on 1 procs for 0 steps with 574 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 574.000 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4189.00 ave 4189 max 4189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70668.0 ave 70668 max 70668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70668 Ave neighs/atom = 123.11498 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) = 4.661 | 4.661 | 4.661 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 -2418.3329 -2418.3329 15.54657 86.982074 5.0321946 5980.2083 5980.2083 -71.103821 17999.422 12.306495 2.3300065 2059.9298 Loop time of 2.10002e-06 on 1 procs for 0 steps with 574 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 574.000 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4189.00 ave 4189 max 4189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35334.0 ave 35334 max 35334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70668.0 ave 70668 max 70668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70668 Ave neighs/atom = 123.11498 Neighbor list builds = 0 Dangerous builds = 0 574 -2418.33293811044 eV 2.33000648603767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07