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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -38.8408 0) to (13.7312 38.8408 4.45499) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05886 4.08818 4.45499 Created 154 atoms create_atoms CPU = 0.000141144 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05886 4.08818 4.45499 Created 154 atoms create_atoms CPU = 5.00679e-05 secs 154 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 20 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 300 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2017.8693 0 -2017.8693 2416.931 34 0 -2028.566 0 -2028.566 -18072.806 Loop time of 0.045439 on 1 procs for 34 steps with 300 atoms 110.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2017.86934163 -2028.56398616 -2028.56598114 Force two-norm initial, final = 18.3842 0.192237 Force max component initial, final = 5.63241 0.0555218 Final line search alpha, max atom move = 1 0.0555218 Iterations, force evaluations = 34 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044026 | 0.044026 | 0.044026 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004473 | | | 0.98 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 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: 40436 ave 40436 max 40436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40436 Ave neighs/atom = 134.787 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2028.566 0 -2028.566 -18072.806 4751.9724 38 0 -2028.6953 0 -2028.6953 -4206.4408 4726.2558 Loop time of 0.00479984 on 1 procs for 4 steps with 300 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2028.56598114 -2028.69367757 -2028.69530043 Force two-norm initial, final = 66.8113 2.96813 Force max component initial, final = 53.539 2.91853 Final line search alpha, max atom move = 0.000173588 0.000506622 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002348 | | | 4.89 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3595 ave 3595 max 3595 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: 40860 ave 40860 max 40860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40860 Ave neighs/atom = 136.2 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.584 | 4.584 | 4.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2028.6953 0 -2028.6953 -4206.4408 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 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: 40928 ave 40928 max 40928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40928 Ave neighs/atom = 136.427 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) = 4.584 | 4.584 | 4.584 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 -2028.6953 -2028.6953 13.705518 77.681698 4.4391829 -4206.4408 -4206.4408 987.517 -13774.011 167.17194 2.5004094 263.63101 Loop time of 1.19209e-06 on 1 procs for 0 steps with 300 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 | | 1.192e-06 | | |100.00 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20464 ave 20464 max 20464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40928 ave 40928 max 40928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40928 Ave neighs/atom = 136.427 Neighbor list builds = 0 Dangerous builds = 0 300 -2028.69501433087 eV 2.50040938241673 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00