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 = 4.05 4.05 4.05 Created orthogonal box = (0 -52.8096 0) to (52.8055 52.8096 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59117 5.59117 4.05 Created 681 atoms create_atoms CPU = 0.000324011 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59117 5.59117 4.05 Created 681 atoms create_atoms CPU = 0.000218153 secs 681 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 31 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 22 atoms, new total = 1340 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 31 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) = 13.05 | 13.05 | 13.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4449.0779 0 -4449.0779 5041.5624 358 0 -4484.6922 0 -4484.6922 -5178.2042 Loop time of 9.31993 on 1 procs for 358 steps with 1340 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 = -4449.07789881 -4484.69215511 -4484.69215511 Force two-norm initial, final = 47.9163 1.54895e-05 Force max component initial, final = 10.3919 3.97966e-06 Final line search alpha, max atom move = 1 3.97966e-06 Iterations, force evaluations = 358 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2656 | 9.2656 | 9.2656 | 0.0 | 99.42 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 0.04 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0211 | | | 0.23 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105416 ave 105416 max 105416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105416 Ave neighs/atom = 78.6687 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 : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358 0 -4484.6922 0 -4484.6922 -5178.2042 22587.956 1358 0 -4484.8573 0 -4484.8573 -1374.6556 22471.984 Loop time of 28.3078 on 1 procs for 1000 steps with 1340 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 = -4484.69215511 -4484.85730134 -4484.85730134 Force two-norm initial, final = 86.6875 0.00670803 Force max component initial, final = 67.201 0.00639573 Final line search alpha, max atom move = 0.892158 0.00570601 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.957 | 27.957 | 27.957 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074789 | 0.074789 | 0.074789 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2759 | | | 0.97 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6891 ave 6891 max 6891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52506 ave 52506 max 52506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105012 ave 105012 max 105012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105012 Ave neighs/atom = 78.3672 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 31 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) = 11.95 | 11.95 | 11.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4484.8573 0 -4484.8573 -1374.6556 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53220 ave 53220 max 53220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106440 ave 106440 max 106440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106440 Ave neighs/atom = 79.4328 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) = 11.95 | 11.95 | 11.95 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 -4484.8573 -4484.8573 52.733751 105.61915 4.0346893 -1374.6556 -1374.6556 0.0025561358 -4123.515 -0.4542704 2.5094891 771.27103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53220 ave 53220 max 53220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106440 ave 106440 max 106440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106440 Ave neighs/atom = 79.4328 Neighbor list builds = 0 Dangerous builds = 0 1340 -4484.85730133775 eV 2.50948907412039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37