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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -44.584214 0.0000000) to (14.860203 44.584214 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3706480 4.3706480 3.6041287 Created 206 atoms create_atoms CPU = 0.000 seconds 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3706480 4.3706480 3.6041287 Created 206 atoms create_atoms CPU = 0.000 seconds 206 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 28 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 408 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1604.1182 0 -1604.1182 110991.1 96 0 -1697.2224 0 -1697.2224 7902.4026 Loop time of 1.65425 on 1 procs for 96 steps with 408 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1604.11824661854 -1697.22086349663 -1697.22240771329 Force two-norm initial, final = 154.19389 0.17630076 Force max component initial, final = 40.892689 0.079583793 Final line search alpha, max atom move = 1.0000000 0.079583793 Iterations, force evaluations = 96 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.646 | 1.646 | 1.646 | 0.0 | 99.50 Neigh | 0.0014016 | 0.0014016 | 0.0014016 | 0.0 | 0.08 Comm | 0.0043822 | 0.0043822 | 0.0043822 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002441 | | | 0.15 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3972.00 ave 3972 max 3972 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: 36412.0 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 89.245098 Neighbor list builds = 1 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -1697.2224 0 -1697.2224 7902.4026 4775.6901 419 0 -1719.8827 0 -1719.8827 -2887.852 4783.5381 Loop time of 2.50383 on 1 procs for 323 steps with 408 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1697.22240771329 -1719.88148609242 -1719.88273708101 Force two-norm initial, final = 243.91757 3.4541777 Force max component initial, final = 231.14257 1.7738236 Final line search alpha, max atom move = 0.00040346217 0.00071567072 Iterations, force evaluations = 323 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4712 | 2.4712 | 2.4712 | 0.0 | 98.70 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.04 Comm | 0.0069267 | 0.0069267 | 0.0069267 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02461 | | | 0.98 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3208.00 ave 3208 max 3208 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: 39452.0 ave 39452 max 39452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39452 Ave neighs/atom = 96.696078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1719.8827 0 -1719.8827 -2887.852 Loop time of 3.39991e-06 on 1 procs for 0 steps with 408 atoms 500.0% 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 | | 3.4e-06 | | |100.00 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232.00 ave 3232 max 3232 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: 40884.0 ave 40884 max 40884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40884 Ave neighs/atom = 100.20588 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) = 4.593 | 4.593 | 4.593 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 -1719.8827 -1719.8827 13.696233 89.168427 3.9168505 -2887.852 -2887.852 -547.58045 -7637.3361 -478.63951 2.3067187 420.52893 Loop time of 2.20002e-06 on 1 procs for 0 steps with 408 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232.00 ave 3232 max 3232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20442.0 ave 20442 max 20442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40884.0 ave 40884 max 40884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40884 Ave neighs/atom = 100.20588 Neighbor list builds = 0 Dangerous builds = 0 408 -1719.88273708101 eV 2.30671866505399 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04