LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -51.8906 0) to (36.6901 51.8906 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98261 4.80442 4.07668 Created 650 atoms create_atoms CPU = 0.00154209 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98261 4.80442 4.07668 Created 650 atoms create_atoms CPU = 0.00141692 secs 650 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 24 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1284 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.876 | 5.876 | 5.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4869.4838 0 -4869.4838 9008.8589 129 0 -4966.5399 0 -4966.5399 -10631.468 Loop time of 2.11631 on 1 procs for 129 steps with 1284 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 = -4869.48378327 -4966.53578152 -4966.53993445 Force two-norm initial, final = 123.159 0.275763 Force max component initial, final = 39.7904 0.0319455 Final line search alpha, max atom move = 1 0.0319455 Iterations, force evaluations = 129 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0549 | 2.0549 | 2.0549 | 0.0 | 97.10 Neigh | 0.033374 | 0.033374 | 0.033374 | 0.0 | 1.58 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009894 | | | 0.47 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9781 ave 9781 max 9781 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: 304280 ave 304280 max 304280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304280 Ave neighs/atom = 236.978 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -4966.5399 0 -4966.5399 -10631.468 15522.976 137 0 -4967.1813 0 -4967.1813 -2962.5346 15450.637 Loop time of 0.0870562 on 1 procs for 8 steps with 1284 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 = -4966.53993445 -4967.18128269 -4967.18133211 Force two-norm initial, final = 191.53 1.98395 Force max component initial, final = 190.49 1.58993 Final line search alpha, max atom move = 0.0111073 0.0176598 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084098 | 0.084098 | 0.084098 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002211 | | | 2.54 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9771 ave 9771 max 9771 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: 303868 ave 303868 max 303868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303868 Ave neighs/atom = 236.657 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.014 | 6.014 | 6.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4967.1813 0 -4967.1813 -2962.5346 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1284 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 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: 306088 ave 306088 max 306088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306088 Ave neighs/atom = 238.386 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) = 6.014 | 6.014 | 6.014 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 -4967.1813 -4967.1813 36.757819 103.78117 4.050215 -2962.5346 -2962.5346 -165.1746 -8609.5409 -112.88835 2.3425083 616.0713 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1284 atoms 139.8% 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: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153044 ave 153044 max 153044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306088 ave 306088 max 306088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306088 Ave neighs/atom = 238.386 Neighbor list builds = 0 Dangerous builds = 0 1284 -4967.18133211434 eV 2.34250831900052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02