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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -55.2443 0) to (39.0611 55.2443 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16754 6.29938 5.17376 Created 916 atoms create_atoms CPU = 0.00060606 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16754 6.29938 5.17376 Created 916 atoms create_atoms CPU = 0.000563145 secs 916 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1826 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.58 | 5.58 | 5.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7018.2459 0 -7018.2459 16295.149 468 0 -7164.3309 0 -7164.3309 -60631.899 Loop time of 4.84628 on 1 procs for 468 steps with 1826 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7018.24591251 -7164.32376962 -7164.33092632 Force two-norm initial, final = 85.4291 0.23544 Force max component initial, final = 16.8615 0.0333505 Final line search alpha, max atom move = 0.754879 0.0251756 Iterations, force evaluations = 468 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.701 | 4.701 | 4.701 | 0.0 | 97.00 Neigh | 0.052442 | 0.052442 | 0.052442 | 0.0 | 1.08 Comm | 0.056679 | 0.056679 | 0.056679 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03615 | | | 0.75 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9582 ave 9582 max 9582 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: 251352 ave 251352 max 251352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251352 Ave neighs/atom = 137.652 Neighbor list builds = 8 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 : 468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 468 0 -7164.3309 0 -7164.3309 -60631.899 22328.958 542 0 -7204.0184 0 -7204.0184 -30223.999 22168.716 Loop time of 0.4255 on 1 procs for 74 steps with 1826 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7164.33092632 -7204.01567438 -7204.01836682 Force two-norm initial, final = 1370.19 15.2319 Force max component initial, final = 1370.03 12.8317 Final line search alpha, max atom move = 0.000689553 0.00884816 Iterations, force evaluations = 74 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39262 | 0.39262 | 0.39262 | 0.0 | 92.27 Neigh | 0.012945 | 0.012945 | 0.012945 | 0.0 | 3.04 Comm | 0.0044556 | 0.0044556 | 0.0044556 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01548 | | | 3.64 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 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: 255024 ave 255024 max 255024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255024 Ave neighs/atom = 139.663 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7204.0184 0 -7204.0184 -30223.999 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1826 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: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 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: 255140 ave 255140 max 255140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255140 Ave neighs/atom = 139.726 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) = 5.708 | 5.708 | 5.708 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 -7204.0184 -7204.0184 36.918059 110.48868 5.434804 -30223.999 -30223.999 -876.49656 -89242.734 -552.76647 2.3567183 3197.1984 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1826 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: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127570 ave 127570 max 127570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255140 ave 255140 max 255140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255140 Ave neighs/atom = 139.726 Neighbor list builds = 0 Dangerous builds = 0 1826 -7204.01836681844 eV 2.35671832951465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05