LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -52.615 0) to (52.611 52.615 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29223 5.29223 4.047 Created 678 atoms create_atoms CPU = 0.000226974 secs 678 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29223 5.29223 4.047 Created 678 atoms create_atoms CPU = 0.000111818 secs 678 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1332 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4433.1194 0 -4433.1194 1137.2179 232 0 -4459.7718 0 -4459.7718 -6400.0314 Loop time of 9.93428 on 1 procs for 232 steps with 1332 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 = -4433.11944593 -4459.77175126 -4459.77175126 Force two-norm initial, final = 27.0552 1.4452e-05 Force max component initial, final = 5.85395 1.9145e-06 Final line search alpha, max atom move = 1 1.9145e-06 Iterations, force evaluations = 232 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8978 | 9.8978 | 9.8978 | 0.0 | 99.63 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 0.03 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01399 | | | 0.14 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56612 ave 56612 max 56612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113224 ave 113224 max 113224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113224 Ave neighs/atom = 85.003 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -4459.7718 0 -4459.7718 -6400.0314 22405.239 1232 0 -4460.0541 0 -4460.0541 -1276.9986 22254.286 Loop time of 43.142 on 1 procs for 1000 steps with 1332 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4459.77175126 -4460.05405855 -4460.05405856 Force two-norm initial, final = 114.476 0.00418392 Force max component initial, final = 89.4345 0.00251351 Final line search alpha, max atom move = 0.151537 0.000380889 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.77 | 42.77 | 42.77 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080952 | 0.080952 | 0.080952 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2907 | | | 0.67 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7531 ave 7531 max 7531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56734 ave 56734 max 56734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113468 ave 113468 max 113468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113468 Ave neighs/atom = 85.1862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 30 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4460.0541 0 -4460.0541 -1276.9986 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56800 ave 56800 max 56800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113600 ave 113600 max 113600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113600 Ave neighs/atom = 85.2853 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.05 | 12.05 | 12.05 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 -4460.0541 -4460.0541 52.487414 105.23008 4.0291978 -1276.9986 -1276.9986 0.17435708 -3830.9899 -0.18016163 2.4428688 1000.2378 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1332 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 | | 2.146e-06 | | |100.00 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56800 ave 56800 max 56800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113600 ave 113600 max 113600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113600 Ave neighs/atom = 85.2853 Neighbor list builds = 0 Dangerous builds = 0 1332 -4460.05405855625 eV 2.44286882169435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:53