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 -66.2602 0) to (23.4252 66.2602 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28481 5.65604 5.17376 Created 658 atoms create_atoms CPU = 0.00052309 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28481 5.65604 5.17376 Created 658 atoms create_atoms CPU = 0.000470161 secs 658 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 = 7 37 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 10 atoms, new total = 1306 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 = 7 37 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5045.7712 0 -5045.7712 4182.3549 821 0 -5130.5193 0 -5130.5193 -67228.353 Loop time of 6.34122 on 1 procs for 821 steps with 1306 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 = -5045.77119614 -5130.51495216 -5130.5193236 Force two-norm initial, final = 33.762 0.217378 Force max component initial, final = 7.26004 0.0201951 Final line search alpha, max atom move = 1 0.0201951 Iterations, force evaluations = 821 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1575 | 6.1575 | 6.1575 | 0.0 | 97.10 Neigh | 0.061574 | 0.061574 | 0.061574 | 0.0 | 0.97 Comm | 0.075548 | 0.075548 | 0.075548 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04656 | | | 0.73 Nlocal: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 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: 176808 ave 176808 max 176808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176808 Ave neighs/atom = 135.381 Neighbor list builds = 14 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 : 821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 821 0 -5130.5193 0 -5130.5193 -67228.353 16061.003 854 0 -5153.1103 0 -5153.1103 3013.2073 15251 Loop time of 0.172987 on 1 procs for 33 steps with 1306 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5130.5193236 -5153.10933972 -5153.11032857 Force two-norm initial, final = 1148.66 7.40603 Force max component initial, final = 837.842 5.33031 Final line search alpha, max atom move = 0.000548731 0.00292491 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.165 | 0.165 | 0.165 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006312 | | | 3.65 Nlocal: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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: 177044 ave 177044 max 177044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177044 Ave neighs/atom = 135.562 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 37 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) = 5.25 | 5.25 | 5.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5153.1103 0 -5153.1103 3013.2073 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1306 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: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7922 ave 7922 max 7922 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: 185780 ave 185780 max 185780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185780 Ave neighs/atom = 142.251 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) = 5.25 | 5.25 | 5.25 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 -5153.1103 -5153.1103 22.96926 132.52033 5.0103586 3013.2073 3013.2073 -549.06993 9958.9222 -370.23027 2.2841237 3536.8529 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1306 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 | | 1.907e-06 | | |100.00 Nlocal: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7922 ave 7922 max 7922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92890 ave 92890 max 92890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185780 ave 185780 max 185780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185780 Ave neighs/atom = 142.251 Neighbor list builds = 0 Dangerous builds = 0 1306 -5153.11032856825 eV 2.28412373485033 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06