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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -57.773213 0.0000000) to (40.848970 57.773213 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4076816 5.0972795 5.7200000 Created 821 atoms create_atoms CPU = 0.001 seconds 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4076816 5.0972795 5.7200000 Created 821 atoms create_atoms CPU = 0.000 seconds 821 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 36 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1626 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5404.2148 0 -5404.2148 7637.9723 33 0 -5448.1093 0 -5448.1093 219.3834 Loop time of 1.68341 on 1 procs for 33 steps with 1626 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5404.2147579496 -5448.1043218364 -5448.10933773379 Force two-norm initial, final = 38.291599 0.17968734 Force max component initial, final = 6.9857282 0.031553059 Final line search alpha, max atom move = 1.0000000 0.031553059 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6745 | 1.6745 | 1.6745 | 0.0 | 99.47 Neigh | 0.0039163 | 0.0039163 | 0.0039163 | 0.0 | 0.23 Comm | 0.0027207 | 0.0027207 | 0.0027207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002306 | | | 0.14 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 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: 124424.0 ave 124424 max 124424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124424 Ave neighs/atom = 76.521525 Neighbor list builds = 1 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -5448.1093 0 -5448.1093 219.3834 26998.128 35 0 -5448.1166 0 -5448.1166 346.41573 26993.846 Loop time of 0.135516 on 1 procs for 2 steps with 1626 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 = -5448.10933773377 -5448.11605375671 -5448.11656627135 Force two-norm initial, final = 12.691270 0.18141368 Force max component initial, final = 11.042248 0.031584126 Final line search alpha, max atom move = 0.00018094688 5.7150491e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1347 | 0.1347 | 0.1347 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000186 | 0.000186 | 0.000186 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006251 | | | 0.46 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 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: 124588.0 ave 124588 max 124588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124588 Ave neighs/atom = 76.622386 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5448.1166 0 -5448.1166 346.41573 Loop time of 2.29999e-06 on 1 procs for 0 steps with 1626 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: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 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: 124580.0 ave 124580 max 124580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124580 Ave neighs/atom = 76.617466 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) = 5.248 | 5.248 | 5.248 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 -5448.1166 -5448.1166 40.878933 115.54643 5.7149007 346.41573 346.41573 -1.164735 1041.7928 -1.3808854 2.6395044 783.26753 Loop time of 2.59999e-06 on 1 procs for 0 steps with 1626 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62290.0 ave 62290 max 62290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124580.0 ave 124580 max 124580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124580 Ave neighs/atom = 76.617466 Neighbor list builds = 0 Dangerous builds = 0 1626 -5448.11656627135 eV 2.63950444081307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01