LAMMPS (24 Jan 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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -77.6996 0) to (44.8576 77.6996 7.03423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61833 5.94392 7.03423 Created 1465 atoms create_atoms CPU = 0.00212002 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.61833 5.94392 7.03423 Created 1465 atoms create_atoms CPU = 0.00193095 secs 1465 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 32 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2908 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7747.3111 0 -7747.3111 2842.1041 88 0 -7821.1356 0 -7821.1356 -2669.9713 Loop time of 3.29149 on 1 procs for 88 steps with 2908 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7747.31106057 -7821.12839477 -7821.13564997 Force two-norm initial, final = 42.0447 0.258349 Force max component initial, final = 7.73275 0.0233837 Final line search alpha, max atom move = 1 0.0233837 Iterations, force evaluations = 88 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1599 | 3.1599 | 3.1599 | 0.0 | 96.00 Neigh | 0.097385 | 0.097385 | 0.097385 | 0.0 | 2.96 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01465 | | | 0.45 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14331 ave 14331 max 14331 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: 652764 ave 652764 max 652764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652764 Ave neighs/atom = 224.472 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -7821.1356 0 -7821.1356 -2669.9713 49034.442 90 0 -7821.1539 0 -7821.1539 -2043.6078 48992.808 Loop time of 0.124992 on 1 procs for 2 steps with 2908 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7821.13564997 -7821.15304587 -7821.1538987 Force two-norm initial, final = 40.0039 0.26638 Force max component initial, final = 39.6878 0.0303518 Final line search alpha, max atom move = 0.000119784 3.63564e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12232 | 0.12232 | 0.12232 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00203 | | | 1.62 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14372 ave 14372 max 14372 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: 653256 ave 653256 max 653256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653256 Ave neighs/atom = 224.641 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7821.1539 0 -7821.1539 -2043.6078 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 atoms 314.6% 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14375 ave 14375 max 14375 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: 653340 ave 653340 max 653340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653340 Ave neighs/atom = 224.67 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) = 10.81 | 10.81 | 10.81 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 -7821.1539 -7821.1539 44.815825 155.3993 7.0348019 -2043.6078 -2043.6078 -0.68886091 -6129.1419 -0.99265363 2.5916607 1582.574 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2908 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14375 ave 14375 max 14375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326670 ave 326670 max 326670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 653340 ave 653340 max 653340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653340 Ave neighs/atom = 224.67 Neighbor list builds = 0 Dangerous builds = 0 2908 -7821.15389870169 eV 2.59166072255776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03