LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -40.503908 0.0000000) to (20.249929 40.503908 4.0499858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6699802 5.6699802 4.0499858 Created 201 atoms create_atoms CPU = 0.000 seconds 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6699802 5.6699802 4.0499858 Created 201 atoms create_atoms CPU = 0.000 seconds 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 28 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 395 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1311.6356 0 -1311.6356 2376.6785 25 0 -1320.0071 0 -1320.0071 -4819.1956 Loop time of 0.153234 on 1 procs for 25 steps with 395 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 = -1311.63564334155 -1320.00611140962 -1320.00713702852 Force two-norm initial, final = 14.267453 0.20586296 Force max component initial, final = 5.3515675 0.074722922 Final line search alpha, max atom move = 0.12500000 0.0093403652 Iterations, force evaluations = 25 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15207 | 0.15207 | 0.15207 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006111 | 0.0006111 | 0.0006111 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005551 | | | 0.36 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2091.00 ave 2091 max 2091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21088.0 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 53.387342 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1320.0071 0 -1320.0071 -4819.1956 6643.607 33 0 -1320.0895 0 -1320.0895 -723.57384 6600.6834 Loop time of 0.0314594 on 1 procs for 8 steps with 395 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.00713702852 -1320.08919260437 -1320.08946542432 Force two-norm initial, final = 26.373092 0.70421496 Force max component initial, final = 23.734267 0.60550999 Final line search alpha, max atom move = 0.0010625111 0.00064336106 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030926 | 0.030926 | 0.030926 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000109 | 0.000109 | 0.000109 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004246 | | | 1.35 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2103.00 ave 2103 max 2103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21188.0 ave 21188 max 21188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21188 Ave neighs/atom = 53.640506 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1320.0895 0 -1320.0895 -723.57384 Loop time of 1.90013e-06 on 1 procs for 0 steps with 395 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2103.00 ave 2103 max 2103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21196.0 ave 21196 max 21196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21196 Ave neighs/atom = 53.660759 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) = 4.566 | 4.566 | 4.566 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 -1320.0895 -1320.0895 20.270605 81.007816 4.019715 -723.57384 -723.57384 147.12483 -2389.5436 71.697263 2.5413116 186.704 Loop time of 1.80001e-06 on 1 procs for 0 steps with 395 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2103.00 ave 2103 max 2103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10598.0 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21196.0 ave 21196 max 21196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21196 Ave neighs/atom = 53.660759 Neighbor list builds = 0 Dangerous builds = 0 395 -1320.08946542432 eV 2.54131161390906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00