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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -49.046150 0.0000000) to (13.347700 49.046150 8.7381211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7204431 5.4491759 5.8254141 Created 507 atoms create_atoms CPU = 0.002 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7204431 5.4491759 5.8254141 Created 507 atoms create_atoms CPU = 0.001 seconds 507 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 36 4 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 36 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.530 | 4.530 | 4.530 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4154.3898 0 -4154.3898 -8151.6553 111 0 -4184.2699 0 -4184.2699 27773.649 Loop time of 3.41017 on 1 procs for 111 steps with 992 atoms 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4154.38981032362 -4184.26701284448 -4184.26993459984 Force two-norm initial, final = 14.249946 0.25777663 Force max component initial, final = 4.0980987 0.064855908 Final line search alpha, max atom move = 1.0000000 0.064855908 Iterations, force evaluations = 111 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3841 | 3.3841 | 3.3841 | 0.0 | 99.24 Neigh | 0.0024851 | 0.0024851 | 0.0024851 | 0.0 | 0.07 Comm | 0.0057607 | 0.0057607 | 0.0057607 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01782 | | | 0.52 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549.00 ave 3549 max 3549 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: 55978.0 ave 55978 max 55978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55978 Ave neighs/atom = 56.429435 Neighbor list builds = 1 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -4184.2699 0 -4184.2699 27773.649 11440.88 119 0 -4185.275 0 -4185.275 1445.0987 11536.861 Loop time of 0.174112 on 1 procs for 8 steps with 992 atoms 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4184.26993459983 -4185.27317189362 -4185.27504199679 Force two-norm initial, final = 307.83442 1.7167917 Force max component initial, final = 252.99561 0.30508375 Final line search alpha, max atom move = 7.2152438e-05 2.2012536e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17275 | 0.17275 | 0.17275 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001114 | | | 0.64 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554.00 ave 3554 max 3554 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: 58090.0 ave 58090 max 58090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58090 Ave neighs/atom = 58.558468 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 36 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4185.275 0 -4185.275 1445.0987 Loop time of 2.20002e-06 on 1 procs for 0 steps with 992 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3545.00 ave 3545 max 3545 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: 55808.0 ave 55808 max 55808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55808 Ave neighs/atom = 56.258065 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) = 4.669 | 4.669 | 4.669 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 -4185.275 -4185.275 13.369257 98.092301 8.7972202 1445.0987 1445.0987 22.923454 4355.0275 -42.654926 2.3213864 622.71998 Loop time of 2.20002e-06 on 1 procs for 0 steps with 992 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3545.00 ave 3545 max 3545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904.0 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55808.0 ave 55808 max 55808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55808 Ave neighs/atom = 56.258065 Neighbor list builds = 0 Dangerous builds = 0 992 -4185.27504199679 eV 2.32138635170231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03