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 = 3.52 3.52 3.52 Created orthogonal box = (0 -40.4452 0) to (28.5966 40.4452 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06595 5.51478 4.97803 Created 532 atoms create_atoms CPU = 0.000418901 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06595 5.51478 4.97803 Created 532 atoms create_atoms CPU = 0.000294924 secs 532 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 20 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.43 | 5.43 | 5.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4604.6735 0 -4604.6735 13445.473 30 0 -4649.0726 0 -4649.0726 -7281.9203 Loop time of 0.276278 on 1 procs for 30 steps with 1048 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4604.67346436 -4649.06837536 -4649.07263915 Force two-norm initial, final = 56.2859 0.190724 Force max component initial, final = 14.9195 0.0137784 Final line search alpha, max atom move = 1 0.0137784 Iterations, force evaluations = 30 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26529 | 0.26529 | 0.26529 | 0.0 | 96.02 Neigh | 0.0066381 | 0.0066381 | 0.0066381 | 0.0 | 2.40 Comm | 0.0025856 | 0.0025856 | 0.0025856 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001767 | | | 0.64 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7509 ave 7509 max 7509 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: 234200 ave 234200 max 234200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234200 Ave neighs/atom = 223.473 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.43 | 5.43 | 5.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4649.0726 0 -4649.0726 -7281.9203 11515.153 33 0 -4649.1434 0 -4649.1434 -3157.2424 11488.255 Loop time of 0.0287249 on 1 procs for 3 steps with 1048 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4649.07263915 -4649.13951116 -4649.14341221 Force two-norm initial, final = 57.5737 1.30007 Force max component initial, final = 56.6905 1.07814 Final line search alpha, max atom move = 0.00010269 0.000110715 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027757 | 0.027757 | 0.027757 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007429 | | | 2.59 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 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: 234576 ave 234576 max 234576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234576 Ave neighs/atom = 223.832 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.568 | 5.568 | 5.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4649.1434 0 -4649.1434 -3157.2424 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 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: 234624 ave 234624 max 234624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234624 Ave neighs/atom = 223.878 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) = 5.568 | 5.568 | 5.568 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 -4649.1434 -4649.1434 28.602703 80.890482 4.9653465 -3157.2424 -3157.2424 150.39194 -9718.7741 96.654853 2.3128253 545.92702 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117312 ave 117312 max 117312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234624 ave 234624 max 234624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234624 Ave neighs/atom = 223.878 Neighbor list builds = 0 Dangerous builds = 0 1048 -4649.14341221258 eV 2.31282526656263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00