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 -36.1536 0) to (18.075 36.1536 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.061 5.061 3.615 Created 201 atoms create_atoms CPU = 0.000221014 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.061 5.061 3.615 Created 201 atoms create_atoms CPU = 0.000112057 secs 201 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 20 1 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 396 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1379.1657 0 -1379.1657 13298.644 58 0 -1396.2311 0 -1396.2311 -7923.5922 Loop time of 0.137849 on 1 procs for 58 steps with 396 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1379.16568396 -1396.22975995 -1396.23110979 Force two-norm initial, final = 23.43 0.140512 Force max component initial, final = 6.94668 0.0449905 Final line search alpha, max atom move = 1 0.0449905 Iterations, force evaluations = 58 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13261 | 0.13261 | 0.13261 | 0.0 | 96.20 Neigh | 0.001493 | 0.001493 | 0.001493 | 0.0 | 1.08 Comm | 0.002552 | 0.002552 | 0.002552 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001191 | | | 0.86 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 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: 55930 ave 55930 max 55930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55930 Ave neighs/atom = 141.237 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1396.2311 0 -1396.2311 -7923.5922 4724.6361 61 0 -1396.2737 0 -1396.2737 -2055.2443 4704.5306 Loop time of 0.00786114 on 1 procs for 3 steps with 396 atoms 127.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1396.23110979 -1396.27311202 -1396.27371069 Force two-norm initial, final = 28.2337 0.389419 Force max component initial, final = 21.3454 0.265048 Final line search alpha, max atom move = 0.000408007 0.000108141 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073488 | 0.0073488 | 0.0073488 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003862 | | | 4.91 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 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: 55716 ave 55716 max 55716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55716 Ave neighs/atom = 140.697 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1396.2737 0 -1396.2737 -2055.2443 Loop time of 1.90735e-06 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 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: 55762 ave 55762 max 55762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55762 Ave neighs/atom = 140.813 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) = 4.613 | 4.613 | 4.613 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 -1396.2737 -1396.2737 18.034469 72.307232 3.6077066 -2055.2443 -2055.2443 90.062339 -6173.3116 -82.483751 2.3116679 157.00776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55762 ave 55762 max 55762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55762 Ave neighs/atom = 140.813 Neighbor list builds = 0 Dangerous builds = 0 396 -1396.27363112823 eV 2.31166788184645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00