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 -51.2329 0) to (12.8072 51.2329 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 0.000151157 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 6.79493e-05 secs 162 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 = 4 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 6 atoms, new total = 318 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 = 4 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1042.9306 0 -1042.9306 16236.127 340 0 -1064.355 0 -1064.355 1511.7892 Loop time of 2.38642 on 1 procs for 340 steps with 318 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1042.93062643 -1064.35504914 -1064.35504914 Force two-norm initial, final = 51.939 7.55971e-06 Force max component initial, final = 13.4211 7.44563e-07 Final line search alpha, max atom move = 1 7.44563e-07 Iterations, force evaluations = 340 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3669 | 2.3669 | 2.3669 | 0.0 | 99.18 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.04 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00674 | | | 0.28 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12888 ave 12888 max 12888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25776 ave 25776 max 25776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25776 Ave neighs/atom = 81.0566 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -1064.355 0 -1064.355 1511.7892 5314.8258 922 0 -1064.3552 0 -1064.3552 1618.5647 5314.083 Loop time of 4.41665 on 1 procs for 582 steps with 318 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1064.35504914 -1064.35515891 -1064.35515891 Force two-norm initial, final = 0.783353 6.97678e-05 Force max component initial, final = 0.781949 3.24725e-05 Final line search alpha, max atom move = 1 3.24725e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3308 | 4.3308 | 4.3308 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06624 | | | 1.50 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12938 ave 12938 max 12938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25876 ave 25876 max 25876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25876 Ave neighs/atom = 81.3711 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 = 4 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) = 9.556 | 9.556 | 9.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1064.3552 0 -1064.3552 1618.5647 Loop time of 1.19209e-06 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12938 ave 12938 max 12938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25876 ave 25876 max 25876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25876 Ave neighs/atom = 81.3711 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) = 9.556 | 9.556 | 9.556 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 -1064.3552 -1064.3552 12.803509 102.46587 4.0506069 1618.5647 1618.5647 -0.009787508 4855.711 -0.0071766367 2.5743908 203.1469 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12938 ave 12938 max 12938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25876 ave 25876 max 25876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25876 Ave neighs/atom = 81.3711 Neighbor list builds = 0 Dangerous builds = 0 318 -1064.35515891498 eV 2.57439076638803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06