LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -58.0929 0) to (41.0754 58.0929 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13066 5.63554 5.01816 Created 1079 atoms create_atoms CPU = 0.00100303 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13066 5.63554 5.01816 Created 1079 atoms create_atoms CPU = 0.000878096 secs 1079 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 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2112 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.44 | 6.44 | 6.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8480.8876 0 -8480.8876 -4220.3732 86 0 -8528.1442 0 -8528.1442 -9846.6128 Loop time of 1.42143 on 1 procs for 86 steps with 2112 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 = -8480.88761814 -8528.13571308 -8528.14423458 Force two-norm initial, final = 14.2395 0.316704 Force max component initial, final = 1.9232 0.0573174 Final line search alpha, max atom move = 1 0.0573174 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 97.69 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 1.04 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00684 | | | 0.48 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11200 ave 11200 max 11200 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: 408312 ave 408312 max 408312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408312 Ave neighs/atom = 193.33 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -8528.1442 0 -8528.1442 -9846.6128 23948.566 94 0 -8529.2994 0 -8529.2994 -302.61879 23863.01 Loop time of 0.103729 on 1 procs for 8 steps with 2112 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 = -8528.14423458 -8529.2993224 -8529.29937695 Force two-norm initial, final = 332.713 0.602219 Force max component initial, final = 331.092 0.0865232 Final line search alpha, max atom move = 0.000396022 3.42651e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10071 | 0.10071 | 0.10071 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002307 | | | 2.22 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11252 ave 11252 max 11252 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: 405560 ave 405560 max 405560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405560 Ave neighs/atom = 192.027 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 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.578 | 6.578 | 6.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8529.2994 0 -8529.2994 -302.61879 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 314.6% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11236 ave 11236 max 11236 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: 405250 ave 405250 max 405250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405250 Ave neighs/atom = 191.88 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) = 6.578 | 6.578 | 6.578 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 -8529.2994 -8529.2994 41.196709 116.18587 4.9855077 -302.61879 -302.61879 4.0405772 -916.37459 4.4776336 2.3180395 1307.2782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 314.6% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11236 ave 11236 max 11236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202625 ave 202625 max 202625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405250 ave 405250 max 405250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405250 Ave neighs/atom = 191.88 Neighbor list builds = 0 Dangerous builds = 0 2112 -8529.2993769486 eV 2.3180395065415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01