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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -43.0549 0) to (30.4416 43.0549 5.70223) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87469 6.7975 5.70223 Created 458 atoms create_atoms CPU = 0.000382185 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87469 6.7975 5.70223 Created 458 atoms create_atoms CPU = 0.000240803 secs 458 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 23 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 898 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2993.9308 0 -2993.9308 925.7702 39 0 -3007.1388 0 -3007.1388 -6849.3851 Loop time of 0.135321 on 1 procs for 39 steps with 898 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2993.93081979 -3007.13592785 -3007.13880475 Force two-norm initial, final = 19.8693 0.133493 Force max component initial, final = 7.18161 0.022262 Final line search alpha, max atom move = 1 0.022262 Iterations, force evaluations = 39 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12852 | 0.12852 | 0.12852 | 0.0 | 94.97 Neigh | 0.0032618 | 0.0032618 | 0.0032618 | 0.0 | 2.41 Comm | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001538 | | | 1.14 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 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: 102104 ave 102104 max 102104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102104 Ave neighs/atom = 113.702 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3007.1388 0 -3007.1388 -6849.3851 14947.337 45 0 -3007.3893 0 -3007.3893 -859.93794 14835.204 Loop time of 0.0188851 on 1 procs for 6 steps with 898 atoms 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3007.13880475 -3007.3881828 -3007.38930861 Force two-norm initial, final = 91.1676 0.19224 Force max component initial, final = 70.3588 0.0271572 Final line search alpha, max atom move = 0.000245521 6.66765e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017802 | 0.017802 | 0.017802 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000838 | | | 4.44 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5006 ave 5006 max 5006 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: 101544 ave 101544 max 101544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101544 Ave neighs/atom = 113.078 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3007.3893 0 -3007.3893 -859.93794 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 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: 107312 ave 107312 max 107312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107312 Ave neighs/atom = 119.501 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) = 5.106 | 5.106 | 5.106 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 -3007.3893 -3007.3893 30.288013 86.10979 5.688139 -859.93794 -859.93794 -0.20960855 -2576.6785 -2.9256814 2.6594693 844.85072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53656 ave 53656 max 53656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107312 ave 107312 max 107312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107312 Ave neighs/atom = 119.501 Neighbor list builds = 0 Dangerous builds = 0 898 -3007.38930860962 eV 2.65946927115755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00