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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -49.878 0) to (23.5108 49.878 5.70221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.91495 6.84545 5.70221 Created 410 atoms create_atoms CPU = 0.000398874 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.91495 6.84545 5.70221 Created 410 atoms create_atoms CPU = 0.000267982 secs 410 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 814 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.96 | 4.96 | 4.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2696.1452 0 -2696.1452 10815.023 63 0 -2729.1282 0 -2729.1282 1375.1061 Loop time of 0.256823 on 1 procs for 63 steps with 814 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2696.1451836 -2729.12555029 -2729.12824442 Force two-norm initial, final = 38.6851 0.131822 Force max component initial, final = 8.32892 0.0182859 Final line search alpha, max atom move = 1 0.0182859 Iterations, force evaluations = 63 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24766 | 0.24766 | 0.24766 | 0.0 | 96.43 Neigh | 0.0030491 | 0.0030491 | 0.0030491 | 0.0 | 1.19 Comm | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002403 | | | 0.94 Nlocal: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 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: 107020 ave 107020 max 107020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107020 Ave neighs/atom = 131.474 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.96 | 4.96 | 4.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2729.1282 0 -2729.1282 1375.1061 13373.669 66 0 -2729.1495 0 -2729.1495 1509.438 13370.988 Loop time of 0.0122111 on 1 procs for 3 steps with 814 atoms 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2729.12824442 -2729.14946368 -2729.14950096 Force two-norm initial, final = 15.7631 0.43473 Force max component initial, final = 12.4398 0.409711 Final line search alpha, max atom move = 0.0011616 0.00047592 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011548 | 0.011548 | 0.011548 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005119 | | | 4.19 Nlocal: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5028 ave 5028 max 5028 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: 107204 ave 107204 max 107204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107204 Ave neighs/atom = 131.7 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2729.1495 0 -2729.1495 1509.438 Loop time of 9.53674e-07 on 1 procs for 0 steps with 814 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: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5028 ave 5028 max 5028 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: 107196 ave 107196 max 107196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107196 Ave neighs/atom = 131.69 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) = 5.098 | 5.098 | 5.098 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 -2729.1495 -2729.1495 23.464329 99.756051 5.7123671 1509.438 1509.438 3.7427892 4475.3902 49.181032 2.6920934 570.11798 Loop time of 9.53674e-07 on 1 procs for 0 steps with 814 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: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53598 ave 53598 max 53598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107196 ave 107196 max 107196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107196 Ave neighs/atom = 131.69 Neighbor list builds = 0 Dangerous builds = 0 814 -2729.14950095564 eV 2.69209336285317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00