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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -35.308402 0.0000000) to (12.482393 35.308402 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5987763 3.7163725 4.0498230 Created 154 atoms create_atoms CPU = 0.000 seconds 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5987763 3.7163725 4.0498230 Created 154 atoms create_atoms CPU = 0.000 seconds 154 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 = 5 24 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 8 atoms, new total = 300 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 = 5 24 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) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1274.2146 0 -1274.2146 -506.09531 32 0 -1279.144 0 -1279.144 -12037.365 Loop time of 0.212342 on 1 procs for 32 steps with 300 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1274.21458887891 -1279.14310672325 -1279.14401209169 Force two-norm initial, final = 9.4205265 0.081263108 Force max component initial, final = 3.1775033 0.011389449 Final line search alpha, max atom move = 1.0000000 0.011389449 Iterations, force evaluations = 32 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2109 | 0.2109 | 0.2109 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008956 | 0.0008956 | 0.0008956 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005448 | | | 0.26 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2444.00 ave 2444 max 2444 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: 19220.0 ave 19220 max 19220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19220 Ave neighs/atom = 64.066667 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1279.144 0 -1279.144 -12037.365 3569.7841 36 0 -1279.2225 0 -1279.2225 -1761.8582 3547.9337 Loop time of 0.0284041 on 1 procs for 4 steps with 300 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 = -1279.14401209169 -1279.22215574764 -1279.22250473128 Force two-norm initial, final = 36.020874 0.20961709 Force max component initial, final = 26.371526 0.15087706 Final line search alpha, max atom move = 0.00050200108 7.5740446e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028 | 0.028 | 0.028 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.47e-05 | 9.47e-05 | 9.47e-05 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003094 | | | 1.09 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476.00 ave 2476 max 2476 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: 19220.0 ave 19220 max 19220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19220 Ave neighs/atom = 64.066667 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 = 5 24 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1279.2225 0 -1279.2225 -1761.8582 Loop time of 2.2999e-06 on 1 procs for 0 steps with 300 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476.00 ave 2476 max 2476 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: 19224.0 ave 19224 max 19224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19224 Ave neighs/atom = 64.080000 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) = 4.563 | 4.563 | 4.563 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 -1279.2225 -1279.2225 12.446317 70.616805 4.036701 -1761.8582 -1761.8582 67.936173 -5306.2808 -47.230086 2.3318969 266.65705 Loop time of 1.99978e-06 on 1 procs for 0 steps with 300 atoms 200.0% 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 | | 2e-06 | | |100.00 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9612.00 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19224.0 ave 19224 max 19224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19224 Ave neighs/atom = 64.080000 Neighbor list builds = 0 Dangerous builds = 0 300 -1279.22250473128 eV 2.33189693061541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00