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 -53.442989 0.0000000) to (43.633070 53.442989 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3794196 5.1243240 5.8968992 Created 1760 atoms create_atoms CPU = 0.001 seconds 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3794196 5.1243240 5.8968992 Created 1760 atoms create_atoms CPU = 0.001 seconds 1760 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 = 13 32 3 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 48 atoms, new total = 3472 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 = 13 32 3 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) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14569.497 0 -14569.497 6279.8879 108 0 -14680.24 0 -14680.24 -8574.4049 Loop time of 23.7785 on 1 procs for 108 steps with 3472 atoms 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14569.4969296886 -14680.225460188 -14680.2399942869 Force two-norm initial, final = 63.892209 0.43205564 Force max component initial, final = 8.7238084 0.062674397 Final line search alpha, max atom move = 1.0000000 0.062674397 Iterations, force evaluations = 108 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.704 | 23.704 | 23.704 | 0.0 | 99.69 Neigh | 0.047016 | 0.047016 | 0.047016 | 0.0 | 0.20 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01494 | | | 0.06 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9643.00 ave 9643 max 9643 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: 434272.0 ave 434272 max 434272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434272 Ave neighs/atom = 125.07834 Neighbor list builds = 2 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -14680.24 0 -14680.24 -8574.4049 41252.614 113 0 -14680.707 0 -14680.707 -1628.6558 41082.51 Loop time of 0.820018 on 1 procs for 5 steps with 3472 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14680.2399942869 -14680.705895027 -14680.70693179 Force two-norm initial, final = 278.27145 0.53623387 Force max component initial, final = 233.65203 0.19445135 Final line search alpha, max atom move = 6.7370197e-05 1.3100226e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81748 | 0.81748 | 0.81748 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004415 | 0.0004415 | 0.0004415 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0021 | | | 0.26 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9631.00 ave 9631 max 9631 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: 436224.0 ave 436224 max 436224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436224 Ave neighs/atom = 125.64055 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 = 13 32 3 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) = 6.696 | 6.696 | 6.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14680.707 0 -14680.707 -1628.6558 Loop time of 2.31e-05 on 1 procs for 0 steps with 3472 atoms 103.9% 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 | | 2.31e-05 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9644.00 ave 9644 max 9644 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: 442144.0 ave 442144 max 442144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442144 Ave neighs/atom = 127.34562 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) = 6.696 | 6.696 | 6.696 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 -14680.707 -14680.707 43.471152 106.88598 8.8416859 -1628.6558 -1628.6558 -0.071622479 -4878.3154 -7.5802665 2.2066101 2034.2444 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3472 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9644.00 ave 9644 max 9644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221072.0 ave 221072 max 221072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442144.0 ave 442144 max 442144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442144 Ave neighs/atom = 127.34562 Neighbor list builds = 0 Dangerous builds = 0 3472 -14680.70693179 eV 2.20661010086206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25