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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -51.551954 0.0000000) to (36.449872 51.551954 5.7275449) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7499764 7.0003326 5.7275449 Created 650 atoms create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7499764 7.0003326 5.7275449 Created 650 atoms create_atoms CPU = 0.001 seconds 650 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1294 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4294.0946 0 -4294.0946 5845.4408 29 0 -4330.0424 0 -4330.0424 917.19821 Loop time of 0.601295 on 1 procs for 29 steps with 1294 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 = -4294.09457162062 -4330.03835061486 -4330.04239722664 Force two-norm initial, final = 38.125484 0.18259672 Force max component initial, final = 9.3333395 0.020381431 Final line search alpha, max atom move = 1.0000000 0.020381431 Iterations, force evaluations = 29 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59813 | 0.59813 | 0.59813 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001656 | | | 0.28 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454.00 ave 4454 max 4454 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: 69732.0 ave 69732 max 69732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69732 Ave neighs/atom = 53.888717 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4330.0424 0 -4330.0424 917.19821 21524.826 31 0 -4330.0534 0 -4330.0534 526.74845 21537.556 Loop time of 0.0468685 on 1 procs for 2 steps with 1294 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 = -4330.04239722664 -4330.05134481455 -4330.05341776343 Force two-norm initial, final = 16.004607 2.2026951 Force max component initial, final = 15.991172 2.0545661 Final line search alpha, max atom move = 0.00015745154 0.00032349461 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046339 | 0.046339 | 0.046339 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004234 | | | 0.90 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 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: 69736.0 ave 69736 max 69736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69736 Ave neighs/atom = 53.891808 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.773 | 4.773 | 4.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4330.0534 0 -4330.0534 526.74845 Loop time of 1.8999e-06 on 1 procs for 0 steps with 1294 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 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: 69736.0 ave 69736 max 69736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69736 Ave neighs/atom = 53.891808 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) = 4.773 | 4.773 | 4.773 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 -4330.0534 -4330.0534 36.494569 103.10391 5.7239132 526.74845 526.74845 153.02638 1369.7643 57.454674 2.5850849 621.74969 Loop time of 2.50014e-06 on 1 procs for 0 steps with 1294 atoms 240.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1294.00 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34868.0 ave 34868 max 34868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69736.0 ave 69736 max 69736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69736 Ave neighs/atom = 53.891808 Neighbor list builds = 0 Dangerous builds = 0 1294 -4330.05341776343 eV 2.58508494623534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00