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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -57.3634 0) to (23.4172 57.3634 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62012 4.97121 5.40796 Created 1204 atoms create_atoms CPU = 0.000518084 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62012 4.97121 5.40796 Created 1204 atoms create_atoms CPU = 0.000522852 secs 1204 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 31 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2368 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.568 | 6.568 | 6.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9100.8573 0 -9100.8573 10716.65 797 0 -9270.8211 0 -9270.8211 268816.71 Loop time of 21.2425 on 1 procs for 797 steps with 2368 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 = -9100.85729993 -9270.81189608 -9270.82109748 Force two-norm initial, final = 97.2665 0.615834 Force max component initial, final = 16.9577 0.0437087 Final line search alpha, max atom move = 0.556636 0.0243298 Iterations, force evaluations = 797 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 98.72 Neigh | 0.092216 | 0.092216 | 0.092216 | 0.0 | 0.43 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08033 | | | 0.38 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10286 ave 10286 max 10286 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: 456090 ave 456090 max 456090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456090 Ave neighs/atom = 192.606 Neighbor list builds = 8 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.568 | 6.568 | 6.568 Mbytes Step Temp E_pair E_mol TotEng Press Volume 797 0 -9270.8211 0 -9270.8211 268816.71 21793.372 965 0 -9402.9373 0 -9402.9373 28119.395 23690.106 Loop time of 2.47233 on 1 procs for 168 steps with 2368 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9270.82109748 -9402.93150598 -9402.93729878 Force two-norm initial, final = 5531.88 12.9082 Force max component initial, final = 4718.61 6.21661 Final line search alpha, max atom move = 0.000109047 0.000677901 Iterations, force evaluations = 168 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4095 | 2.4095 | 2.4095 | 0.0 | 97.46 Neigh | 0.0088489 | 0.0088489 | 0.0088489 | 0.0 | 0.36 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0437 | | | 1.77 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678 ave 9678 max 9678 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: 424412 ave 424412 max 424412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424412 Ave neighs/atom = 179.228 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9402.9373 0 -9402.9373 28119.395 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 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: 416174 ave 416174 max 416174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416174 Ave neighs/atom = 175.749 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) = 6.699 | 6.699 | 6.699 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 -9402.9373 -9402.9373 24.731851 114.72685 8.3492084 28119.395 28119.395 -387.99849 85178.914 -432.73062 2.2427104 3477.3249 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208087 ave 208087 max 208087 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416174 ave 416174 max 416174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416174 Ave neighs/atom = 175.749 Neighbor list builds = 0 Dangerous builds = 0 2368 -9402.93729878304 eV 2.2427104063158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24