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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -49.8722 0) to (30.5384 49.8722 7.75677) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92555 4.82603 5.17118 Created 749 atoms create_atoms CPU = 0.000431061 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92555 4.82603 5.17118 Created 749 atoms create_atoms CPU = 0.000287056 secs 749 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 30 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1488 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 186.74044 0 186.74044 17936.686 111 0 56.104707 0 56.104707 12388.471 Loop time of 65.1888 on 1 procs for 111 steps with 1488 atoms 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 186.740441808 56.1047561901 56.1047065922 Force two-norm initial, final = 73.5353 0.0239558 Force max component initial, final = 8.05561 0.00312989 Final line search alpha, max atom move = 1 0.00312989 Iterations, force evaluations = 111 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.17 | 65.17 | 65.17 | 0.0 | 99.97 Neigh | 0.006043 | 0.006043 | 0.006043 | 0.0 | 0.01 Comm | 0.006706 | 0.006706 | 0.006706 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006367 | | | 0.01 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370 ave 5370 max 5370 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: 96212 ave 96212 max 96212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96212 Ave neighs/atom = 64.6586 Neighbor list builds = 2 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 56.104707 0 56.104707 12388.471 23627.386 115 0 55.952427 0 55.952427 5647.0278 23688.326 Loop time of 3.20926 on 1 procs for 4 steps with 1488 atoms 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 56.1047065922 55.9524274922 55.9524271382 Force two-norm initial, final = 161.9 0.202876 Force max component initial, final = 127.571 0.119796 Final line search alpha, max atom move = 0.0153855 0.00184312 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2082 | 3.2082 | 3.2082 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008764 | | | 0.03 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 96174 ave 96174 max 96174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96174 Ave neighs/atom = 64.6331 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.826 | 4.826 | 4.826 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 55.952427 0 55.952427 5647.0278 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1488 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: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 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: 96144 ave 96144 max 96144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96144 Ave neighs/atom = 64.6129 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) = 4.826 | 4.826 | 4.826 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 55.952427 55.952427 30.59076 99.744388 7.7634658 5647.0278 5647.0278 8.1163401 16925.153 7.814202 2.4535242 937.9064 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1488 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: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48072 ave 48072 max 48072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96144 ave 96144 max 96144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96144 Ave neighs/atom = 64.6129 Neighbor list builds = 0 Dangerous builds = 0 1488 -10177.0942811736 eV 2.45352417545725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10