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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -53.175371 0.0000000) to (37.598176 53.175371 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9365540 6.0634565 4.9800000 Created 915 atoms create_atoms CPU = 0.001 seconds 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9365540 6.0634565 4.9800000 Created 915 atoms create_atoms CPU = 0.001 seconds 915 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 33 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1824 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7981.7994 0 -7981.7994 25321.432 55 0 -8094.3992 0 -8094.3992 6127.724 Loop time of 3.2935 on 1 procs for 55 steps with 1824 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 = -7981.79937524662 -8094.39169000511 -8094.3991511869 Force two-norm initial, final = 119.33097 0.32202862 Force max component initial, final = 24.655434 0.059552014 Final line search alpha, max atom move = 0.87422898 0.052062097 Iterations, force evaluations = 55 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2741 | 3.2741 | 3.2741 | 0.0 | 99.41 Neigh | 0.011027 | 0.011027 | 0.011027 | 0.0 | 0.33 Comm | 0.0046233 | 0.0046233 | 0.0046233 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003716 | | | 0.11 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808.00 ave 7808 max 7808 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: 160660.0 ave 160660 max 160660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160660 Ave neighs/atom = 88.081140 Neighbor list builds = 2 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -8094.3992 0 -8094.3992 6127.724 19912.997 57 0 -8094.4335 0 -8094.4335 3215.3404 19943.874 Loop time of 0.156202 on 1 procs for 2 steps with 1824 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8094.3991511869 -8094.43342429874 -8094.43354810858 Force two-norm initial, final = 62.506768 0.33174661 Force max component initial, final = 46.660114 0.077002559 Final line search alpha, max atom move = 0.00053484616 4.1184523e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15541 | 0.15541 | 0.15541 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001928 | 0.0001928 | 0.0001928 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005991 | | | 0.38 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773.00 ave 7773 max 7773 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: 160388.0 ave 160388 max 160388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160388 Ave neighs/atom = 87.932018 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.305 | 5.305 | 5.305 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8094.4335 0 -8094.4335 3215.3404 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1824 atoms 181.8% 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: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759.00 ave 7759 max 7759 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: 160304.0 ave 160304 max 160304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160304 Ave neighs/atom = 87.885965 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) = 5.305 | 5.305 | 5.305 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 -8094.4335 -8094.4335 37.623132 106.35074 4.9844134 3215.3404 3215.3404 -0.41272604 9652.6255 -6.1914262 2.3288109 605.8922 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1824 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759.00 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80152.0 ave 80152 max 80152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160304.0 ave 160304 max 160304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160304 Ave neighs/atom = 87.885965 Neighbor list builds = 0 Dangerous builds = 0 1824 -8094.43354810858 eV 2.32881093442251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03