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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -46.248236 0.0000000) to (32.699888 46.248236 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5829077 6.2035473 5.1068645 Created 660 atoms create_atoms CPU = 0.001 seconds 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5829077 6.2035473 5.1068645 Created 660 atoms create_atoms CPU = 0.000 seconds 660 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1296 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.060 | 5.060 | 5.060 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5446.1982 0 -5446.1982 1607.9776 554 0 -5521.0384 0 -5521.0384 -16721.396 Loop time of 42.3082 on 1 procs for 554 steps with 1296 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5446.19824034959 -5521.03332105233 -5521.03838514701 Force two-norm initial, final = 36.961050 0.24563241 Force max component initial, final = 10.511521 0.063821805 Final line search alpha, max atom move = 1.0000000 0.063821805 Iterations, force evaluations = 554 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.174 | 42.174 | 42.174 | 0.0 | 99.68 Neigh | 0.066055 | 0.066055 | 0.066055 | 0.0 | 0.16 Comm | 0.040015 | 0.040015 | 0.040015 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02864 | | | 0.07 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509.00 ave 6509 max 6509 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: 145160.0 ave 145160 max 145160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145160 Ave neighs/atom = 112.00617 Neighbor list builds = 18 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 : 554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes Step Temp E_pair E_mol TotEng Press Volume 554 0 -5521.0384 0 -5521.0384 -16721.396 15446.346 581 0 -5530.3252 0 -5530.3252 4094.0106 15234.438 Loop time of 1.23573 on 1 procs for 27 steps with 1296 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 = -5521.03838514702 -5530.32433349242 -5530.32516348518 Force two-norm initial, final = 645.49037 7.9311655 Force max component initial, final = 629.58005 6.1996980 Final line search alpha, max atom move = 0.010072637 0.062447307 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009415 | 0.0009415 | 0.0009415 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003421 | | | 0.28 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492.00 ave 6492 max 6492 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: 145224.0 ave 145224 max 145224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145224 Ave neighs/atom = 112.05556 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.198 | 5.198 | 5.198 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5530.3252 0 -5530.3252 4094.0106 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1296 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6636.00 ave 6636 max 6636 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: 145688.0 ave 145688 max 145688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145688 Ave neighs/atom = 112.41358 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) = 5.198 | 5.198 | 5.198 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 -5530.3252 -5530.3252 33.104542 92.496472 4.975236 4094.0106 4094.0106 516.07041 11130.757 635.20486 2.2896131 1813.9492 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1296 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 | | 2.4e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6636.00 ave 6636 max 6636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72844.0 ave 72844 max 72844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145688.0 ave 145688 max 145688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145688 Ave neighs/atom = 112.41358 Neighbor list builds = 0 Dangerous builds = 0 1296 -5530.32516348518 eV 2.28961310852775 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43