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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -63.741173 0.0000000) to (36.798900 63.741173 6.2499824) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6613693 5.7200379 6.2499824 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6613693 5.7200379 6.2499824 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 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 43 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 2479 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 43 3 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) = 5.307 | 5.307 | 5.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10460.196 0 -10460.196 1757.9415 85 0 -10523.645 0 -10523.645 -7299.0712 Loop time of 5.91386 on 1 procs for 85 steps with 2479 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10460.1962364262 -10523.6353108879 -10523.6449986637 Force two-norm initial, final = 48.049432 0.27553194 Force max component initial, final = 10.315298 0.049945672 Final line search alpha, max atom move = 0.36593639 0.018276939 Iterations, force evaluations = 85 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8864 | 5.8864 | 5.8864 | 0.0 | 99.54 Neigh | 0.012397 | 0.012397 | 0.012397 | 0.0 | 0.21 Comm | 0.0073098 | 0.0073098 | 0.0073098 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007732 | | | 0.13 Nlocal: 2479.00 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 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: 191224.0 ave 191224 max 191224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191224 Ave neighs/atom = 77.137555 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -10523.645 0 -10523.645 -7299.0712 29319.981 89 0 -10523.896 0 -10523.896 -2228.5082 29230.433 Loop time of 0.268369 on 1 procs for 4 steps with 2479 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 = -10523.6449986637 -10523.8912219409 -10523.896006931 Force two-norm initial, final = 166.46307 8.3121003 Force max component initial, final = 154.14059 8.1045858 Final line search alpha, max atom move = 5.0093018e-05 0.00040598316 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26687 | 0.26687 | 0.26687 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002874 | 0.0002874 | 0.0002874 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001214 | | | 0.45 Nlocal: 2479.00 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266.00 ave 8266 max 8266 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: 191184.0 ave 191184 max 191184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191184 Ave neighs/atom = 77.121420 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 43 3 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) = 5.446 | 5.446 | 5.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10523.896 0 -10523.896 -2228.5082 Loop time of 2.29999e-06 on 1 procs for 0 steps with 2479 atoms 130.4% 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: 2479.00 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8299.00 ave 8299 max 8299 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: 191224.0 ave 191224 max 191224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191224 Ave neighs/atom = 77.137555 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) = 5.446 | 5.446 | 5.446 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 -10523.896 -10523.896 36.684726 127.48235 6.2502864 -2228.5082 -2228.5082 -442.84972 -6143.0927 -99.58209 2.2786325 1287.5458 Loop time of 2.1e-06 on 1 procs for 0 steps with 2479 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2479.00 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8299.00 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95612.0 ave 95612 max 95612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191224.0 ave 191224 max 191224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191224 Ave neighs/atom = 77.137555 Neighbor list builds = 0 Dangerous builds = 0 2479 -10523.896006931 eV 2.27863250349236 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06