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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -56.906165 0.0000000) to (34.845554 56.906165 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6202507 5.5066985 5.9005197 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6202507 5.5066985 5.9005197 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 40 4 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 40 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.182 | 5.182 | 5.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10362.437 0 -10362.437 3909.7557 64 0 -10420.58 0 -10420.58 -6666.7844 Loop time of 2.46404 on 1 procs for 64 steps with 2952 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 = -10362.4365626233 -10420.5699426666 -10420.5802200518 Force two-norm initial, final = 61.495473 0.30056640 Force max component initial, final = 8.6996973 0.055857940 Final line search alpha, max atom move = 1.0000000 0.055857940 Iterations, force evaluations = 64 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4459 | 2.4459 | 2.4459 | 0.0 | 99.26 Neigh | 0.0062862 | 0.0062862 | 0.0062862 | 0.0 | 0.26 Comm | 0.0049817 | 0.0049817 | 0.0049817 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006878 | | | 0.28 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6714.00 ave 6714 max 6714 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: 170066.0 ave 170066 max 170066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170066 Ave neighs/atom = 57.610434 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -10420.58 0 -10420.58 -6666.7844 35100.897 67 0 -10420.84 0 -10420.84 -1285.7185 34965.636 Loop time of 0.117439 on 1 procs for 3 steps with 2952 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 = -10420.5802200518 -10420.8333815124 -10420.839849528 Force two-norm initial, final = 186.82018 8.9733372 Force max component initial, final = 152.29794 8.8666899 Final line search alpha, max atom move = 3.7503731e-05 0.00033253395 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11624 | 0.11624 | 0.11624 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001993 | 0.0001993 | 0.0001993 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009949 | | | 0.85 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 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: 168290.0 ave 168290 max 168290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168290 Ave neighs/atom = 57.008808 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 40 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.321 | 5.321 | 5.321 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10420.84 0 -10420.84 -1285.7185 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2952 atoms 136.4% 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722.00 ave 6722 max 6722 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: 174048.0 ave 174048 max 174048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174048 Ave neighs/atom = 58.959350 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) = 5.321 | 5.321 | 5.321 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 -10420.84 -10420.84 34.797358 113.81233 8.8288848 -1285.7185 -1285.7185 405.72273 -4201.6257 -61.252585 2.3108464 960.5408 Loop time of 2.30013e-06 on 1 procs for 0 steps with 2952 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722.00 ave 6722 max 6722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87024.0 ave 87024 max 87024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174048.0 ave 174048 max 174048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174048 Ave neighs/atom = 58.959350 Neighbor list builds = 0 Dangerous builds = 0 2952 -10420.839849528 eV 2.31084638148572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02