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 = 3.615 3.615 3.615 Created orthogonal box = (0 -58.7404 0) to (20.7666 58.7404 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66362 4.44976 5.11238 Created 530 atoms create_atoms CPU = 0.000366211 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66362 4.44976 5.11238 Created 530 atoms create_atoms CPU = 0.00024581 secs 530 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 = 6 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1056 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 = 6 31 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) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3668.0847 0 -3668.0847 24443.4 67 0 -3728.4201 0 -3728.4201 4024.7605 Loop time of 0.455492 on 1 procs for 67 steps with 1056 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3668.08470918 -3728.41643888 -3728.42011706 Force two-norm initial, final = 58.5485 0.198843 Force max component initial, final = 14.0188 0.0248195 Final line search alpha, max atom move = 1 0.0248195 Iterations, force evaluations = 67 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44065 | 0.44065 | 0.44065 | 0.0 | 96.74 Neigh | 0.0053821 | 0.0053821 | 0.0053821 | 0.0 | 1.18 Comm | 0.0060778 | 0.0060778 | 0.0060778 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00338 | | | 0.74 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735 ave 7735 max 7735 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: 179584 ave 179584 max 179584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179584 Ave neighs/atom = 170.061 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3728.4201 0 -3728.4201 4024.7605 12472.56 70 0 -3728.4713 0 -3728.4713 64.540146 12508.324 Loop time of 0.023838 on 1 procs for 3 steps with 1056 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3728.42011706 -3728.47081996 -3728.47128226 Force two-norm initial, final = 47.5109 0.204971 Force max component initial, final = 39.9088 0.0267424 Final line search alpha, max atom move = 0.000358061 9.57542e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022666 | 0.022666 | 0.022666 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000283 | 0.000283 | 0.000283 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008891 | | | 3.73 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7762 ave 7762 max 7762 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: 180380 ave 180380 max 180380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180380 Ave neighs/atom = 170.814 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 = 6 31 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) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3728.4713 0 -3728.4713 64.540146 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7762 ave 7762 max 7762 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: 176940 ave 176940 max 176940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176940 Ave neighs/atom = 167.557 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) = 5.197 | 5.197 | 5.197 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 -3728.4713 -3728.4713 20.808761 117.48083 5.1166522 64.540146 64.540146 -0.61578445 194.08482 0.15140201 2.3872952 347.87948 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7762 ave 7762 max 7762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88470 ave 88470 max 88470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176940 ave 176940 max 176940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176940 Ave neighs/atom = 167.557 Neighbor list builds = 0 Dangerous builds = 0 1056 -3728.47128225522 eV 2.3872951894343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00