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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -33.4253 0) to (16.7112 33.4253 2.86595) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93205 3.93205 2.86595 Created 137 atoms create_atoms CPU = 0.000128984 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93205 3.93205 2.86595 Created 137 atoms create_atoms CPU = 3.40939e-05 secs 137 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 269 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1116.1347 0 -1116.1347 34407.308 64 0 -1146.3925 0 -1146.3925 -7335.7856 Loop time of 0.126766 on 1 procs for 64 steps with 269 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1116.13467082 -1146.391491 -1146.39254979 Force two-norm initial, final = 102.026 0.131052 Force max component initial, final = 38.6435 0.0531912 Final line search alpha, max atom move = 1 0.0531912 Iterations, force evaluations = 64 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12091 | 0.12091 | 0.12091 | 0.0 | 95.38 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 1.53 Comm | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001111 | | | 0.88 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 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: 43884 ave 43884 max 43884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43884 Ave neighs/atom = 163.138 Neighbor list builds = 2 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1146.3925 0 -1146.3925 -7335.7856 3201.7032 69 0 -1146.4367 0 -1146.4367 414.68359 3186.4152 Loop time of 0.0094111 on 1 procs for 5 steps with 269 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1146.39254979 -1146.43666686 -1146.4366854 Force two-norm initial, final = 24.799 0.179122 Force max component initial, final = 19.3081 0.0582926 Final line search alpha, max atom move = 0.00213412 0.000124403 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0087323 | 0.0087323 | 0.0087323 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005057 | | | 5.37 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 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: 43922 ave 43922 max 43922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43922 Ave neighs/atom = 163.279 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1146.4367 0 -1146.4367 414.68359 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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 | | 9.537e-07 | | |100.00 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 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: 43966 ave 43966 max 43966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43966 Ave neighs/atom = 163.442 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) = 4.573 | 4.573 | 4.573 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 -1146.4367 -1146.4367 16.693276 66.850552 2.8553266 414.68359 414.68359 15.018632 1201.8684 27.163766 2.2709102 153.43329 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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 | | 9.537e-07 | | |100.00 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21983 ave 21983 max 21983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43966 ave 43966 max 43966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43966 Ave neighs/atom = 163.442 Neighbor list builds = 0 Dangerous builds = 0 269 -1146.43662126053 eV 2.27091017392815 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00