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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -52.8837 0) to (37.3916 52.8837 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95657 6.76368 5.70216 Created 693 atoms create_atoms CPU = 0.000591993 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95657 6.76368 5.70216 Created 693 atoms create_atoms CPU = 0.000477791 secs 693 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 25 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1360 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4549.45 0 -4549.45 -964.08176 78 0 -4559.0853 0 -4559.0853 -5036.8522 Loop time of 0.81969 on 1 procs for 78 steps with 1360 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4549.45003785 -4559.08174925 -4559.08530498 Force two-norm initial, final = 7.85425 0.151142 Force max component initial, final = 1.91988 0.0252184 Final line search alpha, max atom move = 1 0.0252184 Iterations, force evaluations = 78 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79957 | 0.79957 | 0.79957 | 0.0 | 97.55 Neigh | 0.006964 | 0.006964 | 0.006964 | 0.0 | 0.85 Comm | 0.008276 | 0.008276 | 0.008276 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004878 | | | 0.60 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 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: 235158 ave 235158 max 235158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235158 Ave neighs/atom = 172.91 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4559.0853 0 -4559.0853 -5036.8522 22550.983 83 0 -4559.2743 0 -4559.2743 -1044.3001 22442.46 Loop time of 0.033185 on 1 procs for 5 steps with 1360 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4559.08530498 -4559.27227116 -4559.27433915 Force two-norm initial, final = 94.7192 0.202551 Force max component initial, final = 81.985 0.0479437 Final line search alpha, max atom move = 0.000113453 5.43937e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031931 | 0.031931 | 0.031931 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009463 | | | 2.85 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 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: 234832 ave 234832 max 234832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234832 Ave neighs/atom = 172.671 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4559.2743 0 -4559.2743 -1044.3001 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 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: 235144 ave 235144 max 235144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235144 Ave neighs/atom = 172.9 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) = 5.636 | 5.636 | 5.636 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 -4559.2743 -4559.2743 37.236988 105.76743 5.6982822 -1044.3001 -1044.3001 -0.12521536 -3129.3546 -3.4203927 2.7109314 922.00823 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117572 ave 117572 max 117572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235144 ave 235144 max 235144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235144 Ave neighs/atom = 172.9 Neighbor list builds = 0 Dangerous builds = 0 1360 -4559.27433915207 eV 2.71093143588709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00