LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -45.9177 0) to (10.8221 45.9177 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.01225 5.10157 5.10157 Created 218 atoms create_atoms CPU = 0.000659943 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.01225 5.10157 5.10157 Created 218 atoms create_atoms CPU = 0.000451088 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 2 16 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 12.1544 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:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.427 | 5.427 | 5.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1492.1881 0 -1492.1881 3822.1003 48 0 -1504.9147 0 -1504.9147 -7628.5687 Loop time of 0.949267 on 1 procs for 48 steps with 428 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 = -1492.18811012 -1504.91370637 -1504.91469088 Force two-norm initial, final = 19.1495 0.121928 Force max component initial, final = 5.31769 0.0196221 Final line search alpha, max atom move = 1 0.0196221 Iterations, force evaluations = 48 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93996 | 0.93996 | 0.93996 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073571 | 0.0073571 | 0.0073571 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00195 | | | 0.21 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 266328 ave 266328 max 266328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266328 Ave neighs/atom = 622.262 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1504.9147 0 -1504.9147 -7628.5687 5070.1837 52 0 -1504.9597 0 -1504.9597 -2291.2365 5050.3638 Loop time of 0.0762439 on 1 procs for 4 steps with 428 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 = -1504.91469088 -1504.95966257 -1504.95972483 Force two-norm initial, final = 28.9906 0.162391 Force max component initial, final = 26.4854 0.0371368 Final line search alpha, max atom move = 0.00106718 3.96317e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074218 | 0.074218 | 0.074218 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001464 | | | 1.92 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 267808 ave 267808 max 267808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267808 Ave neighs/atom = 625.72 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.565 | 5.565 | 5.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1504.9597 0 -1504.9597 -2291.2365 Loop time of 2.14577e-06 on 1 procs for 0 steps with 428 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 268184 ave 268184 max 268184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268184 Ave neighs/atom = 626.598 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) = 5.565 | 5.565 | 5.565 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 -1504.9597 -1504.9597 10.811792 91.835423 5.0864498 -2291.2365 -2291.2365 -8.6817512 -6867.4738 2.4460976 2.3673143 177.32168 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 atoms 157.3% 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: 10024 ave 10024 max 10024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134092 ave 134092 max 134092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268184 ave 268184 max 268184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268184 Ave neighs/atom = 626.598 Neighbor list builds = 0 Dangerous builds = 0 428 -1504.95972482972 eV 2.36731432003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01