LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -52.6377 0) to (26.3171 52.6377 3.61493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46893 4.46893 3.61493 Created 426 atoms create_atoms CPU = 0.000243902 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46893 4.46893 3.61493 Created 426 atoms create_atoms CPU = 0.00013113 secs 426 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2948.1508 0 -2948.1508 2927.0912 52 0 -2962.5316 0 -2962.5316 -6720.4919 Loop time of 0.240775 on 1 procs for 52 steps with 840 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2948.15081692 -2962.5293797 -2962.53162201 Force two-norm initial, final = 30.0949 0.135833 Force max component initial, final = 7.92718 0.0206723 Final line search alpha, max atom move = 1 0.0206723 Iterations, force evaluations = 52 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23185 | 0.23185 | 0.23185 | 0.0 | 96.30 Neigh | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 1.44 Comm | 0.0035038 | 0.0035038 | 0.0035038 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001952 | | | 0.81 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6740 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118460 ave 118460 max 118460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118460 Ave neighs/atom = 141.024 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2962.5316 0 -2962.5316 -6720.4919 10015.291 55 0 -2962.6241 0 -2962.6241 -620.64051 9970.7774 Loop time of 0.014801 on 1 procs for 3 steps with 840 atoms 135.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2962.53162201 -2962.62227787 -2962.62413754 Force two-norm initial, final = 58.6489 0.535935 Force max component initial, final = 43.19 0.388476 Final line search alpha, max atom move = 0.000154802 6.01368e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014014 | 0.014014 | 0.014014 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005922 | | | 4.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118436 ave 118436 max 118436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118436 Ave neighs/atom = 140.995 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2962.6241 0 -2962.6241 -620.64051 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118672 ave 118672 max 118672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118672 Ave neighs/atom = 141.276 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) = 5.13 | 5.13 | 5.13 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 -2962.6241 -2962.6241 26.255299 105.27544 3.6073228 -620.64051 -620.64051 -52.833212 -1871.3801 62.291813 2.3265972 366.95063 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59336 ave 59336 max 59336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118672 ave 118672 max 118672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118672 Ave neighs/atom = 141.276 Neighbor list builds = 0 Dangerous builds = 0 840 -2962.62833754225 eV 2.32659715404681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00