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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -42.7764 0) to (52.3857 42.7764 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98694 5.49936 5.90321 Created 1690 atoms create_atoms CPU = 0.000535965 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98694 5.49936 5.90321 Created 1690 atoms create_atoms CPU = 0.000454903 secs 1690 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 68 atoms, new total = 3312 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.474 | 7.474 | 7.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11588.385 0 -11588.385 2524.4944 54 0 -11688.711 0 -11688.711 -7625.2579 Loop time of 1.41059 on 1 procs for 54 steps with 3312 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 = -11588.3848811 -11688.7010497 -11688.7109091 Force two-norm initial, final = 65.2813 0.269776 Force max component initial, final = 5.40774 0.0138928 Final line search alpha, max atom move = 1 0.0138928 Iterations, force evaluations = 54 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 97.68 Neigh | 0.01838 | 0.01838 | 0.01838 | 0.0 | 1.30 Comm | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006984 | | | 0.50 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11835 ave 11835 max 11835 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: 660120 ave 660120 max 660120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660120 Ave neighs/atom = 199.312 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.474 | 7.474 | 7.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -11688.711 0 -11688.711 -7625.2579 39685.014 58 0 -11689.142 0 -11689.142 -1174.0567 39501.114 Loop time of 0.070713 on 1 procs for 4 steps with 3312 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11688.7109091 -11689.1405021 -11689.1415652 Force two-norm initial, final = 257.529 0.330293 Force max component initial, final = 196.277 0.0768168 Final line search alpha, max atom move = 0.00014742 1.13243e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068967 | 0.068967 | 0.068967 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001373 | | | 1.94 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11490 ave 11490 max 11490 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: 660410 ave 660410 max 660410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660410 Ave neighs/atom = 199.399 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.609 | 7.609 | 7.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11689.142 0 -11689.142 -1174.0567 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11515 ave 11515 max 11515 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: 661070 ave 661070 max 661070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661070 Ave neighs/atom = 199.598 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) = 7.609 | 7.609 | 7.609 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 -11689.142 -11689.142 52.289821 85.552801 8.8299442 -1174.0567 -1174.0567 -3.1100069 -3517.2252 -1.8349125 2.4522079 2233.827 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11515 ave 11515 max 11515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330535 ave 330535 max 330535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661070 ave 661070 max 661070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661070 Ave neighs/atom = 199.598 Neighbor list builds = 0 Dangerous builds = 0 3312 -11689.1415652268 eV 2.45220789296891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01