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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -38.4602 0) to (9.06428 38.4602 5.23326) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04285 6.40941 5.23326 Created 152 atoms create_atoms CPU = 0.000118971 secs 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04285 6.40941 5.23326 Created 152 atoms create_atoms CPU = 7.9155e-05 secs 152 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 288 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1150.3706 0 -1150.3706 -5646.0807 74 0 -1152.9598 0 -1152.9598 -16167.498 Loop time of 0.120782 on 1 procs for 74 steps with 288 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1150.3706428 -1152.9587655 -1152.95975315 Force two-norm initial, final = 2.78251 0.0812903 Force max component initial, final = 0.521083 0.00910588 Final line search alpha, max atom move = 1 0.00910588 Iterations, force evaluations = 74 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11597 | 0.11597 | 0.11597 | 0.0 | 96.02 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.78 Comm | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001172 | | | 0.97 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 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: 41680 ave 41680 max 41680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41680 Ave neighs/atom = 144.722 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -1152.9598 0 -1152.9598 -16167.498 3648.7735 110 0 -1154.2427 0 -1154.2427 -1946.589 3604.3151 Loop time of 0.0483229 on 1 procs for 36 steps with 288 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1152.95975315 -1154.24173684 -1154.24271112 Force two-norm initial, final = 90.8596 3.45065 Force max component initial, final = 90.6692 3.16297 Final line search alpha, max atom move = 0.00464251 0.0146841 Iterations, force evaluations = 36 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04471 | 0.04471 | 0.04471 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002747 | | | 5.68 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 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: 41536 ave 41536 max 41536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41536 Ave neighs/atom = 144.222 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1154.2427 0 -1154.2427 -1946.589 Loop time of 1.90735e-06 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 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: 44944 ave 44944 max 44944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44944 Ave neighs/atom = 156.056 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) = 4.61 | 4.61 | 4.61 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 -1154.2427 -1154.2427 8.8348869 76.920341 5.3037197 -1946.589 -1946.589 -1370.4094 -3970.6639 -498.69363 2.4292174 185.94897 Loop time of 1.19209e-06 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3496 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44944 ave 44944 max 44944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44944 Ave neighs/atom = 156.056 Neighbor list builds = 0 Dangerous builds = 0 288 -1154.24271111843 eV 2.42921737512227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00