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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -42.4776 0) to (52.0193 42.4776 9.91969) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.62064 6.17797 6.61313 Created 1324 atoms create_atoms CPU = 0.000406027 secs 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.62064 6.17797 6.61313 Created 1324 atoms create_atoms CPU = 0.000296116 secs 1324 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 14 23 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 2592 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8683.4389 0 -8683.4389 -2774.4389 20 0 -8708.1099 0 -8708.1099 -8184.0512 Loop time of 0.211311 on 1 procs for 20 steps with 2592 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8683.43889732 -8708.10286778 -8708.10994623 Force two-norm initial, final = 20.0809 0.201722 Force max component initial, final = 2.76025 0.0422173 Final line search alpha, max atom move = 1 0.0422173 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19734 | 0.19734 | 0.19734 | 0.0 | 93.39 Neigh | 0.010216 | 0.010216 | 0.010216 | 0.0 | 4.83 Comm | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002064 | | | 0.98 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556 ave 7556 max 7556 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: 296372 ave 296372 max 296372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296372 Ave neighs/atom = 114.341 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -8708.1099 0 -8708.1099 -8184.0512 43838.208 26 0 -8709.0297 0 -8709.0297 -1465.3392 43471.076 Loop time of 0.0461679 on 1 procs for 6 steps with 2592 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8708.10994623 -8709.02557781 -8709.02968344 Force two-norm initial, final = 292.95 1.64256 Force max component initial, final = 225.744 1.16901 Final line search alpha, max atom move = 0.000102763 0.000120131 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044111 | 0.044111 | 0.044111 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001689 | | | 3.66 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7553 ave 7553 max 7553 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: 294514 ave 294514 max 294514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294514 Ave neighs/atom = 113.624 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8709.0297 0 -8709.0297 -1465.3392 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 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: 311004 ave 311004 max 311004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311004 Ave neighs/atom = 119.986 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) = 6.144 | 6.144 | 6.144 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 -8709.0297 -8709.0297 51.86556 84.955251 9.8657724 -1465.3392 -1465.3392 -41.197179 -4311.9692 -42.851095 2.6440264 1809.3215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155502 ave 155502 max 155502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311004 ave 311004 max 311004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311004 Ave neighs/atom = 119.986 Neighbor list builds = 0 Dangerous builds = 0 2592 -8709.02968344069 eV 2.64402638510186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00