LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -67.4613 0) to (33.7288 67.4613 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15852 5.15852 3.6584 Created 681 atoms create_atoms CPU = 0.0001719 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15852 5.15852 3.6584 Created 681 atoms create_atoms CPU = 0.000133038 secs 681 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 37 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1359 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5229.3345 0 -5229.3345 13640.994 235 0 -5294.2298 0 -5294.2298 -11343.107 Loop time of 1.93871 on 1 procs for 235 steps with 1359 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5229.33454485 -5294.22485579 -5294.22981836 Force two-norm initial, final = 46.8534 0.213843 Force max component initial, final = 13.2547 0.0501073 Final line search alpha, max atom move = 1 0.0501073 Iterations, force evaluations = 235 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 97.17 Neigh | 0.014015 | 0.014015 | 0.014015 | 0.0 | 0.72 Comm | 0.026363 | 0.026363 | 0.026363 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0145 | | | 0.75 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 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: 188968 ave 188968 max 188968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188968 Ave neighs/atom = 139.049 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -5294.2298 0 -5294.2298 -11343.107 16648.585 286 0 -5320.2579 0 -5320.2579 -20115.34 16745.672 Loop time of 0.181885 on 1 procs for 51 steps with 1359 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5294.22981836 -5320.25443715 -5320.25785626 Force two-norm initial, final = 756.193 3.42916 Force max component initial, final = 608.33 0.986464 Final line search alpha, max atom move = 8.05672e-05 7.94766e-05 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16774 | 0.16774 | 0.16774 | 0.0 | 92.23 Neigh | 0.0038822 | 0.0038822 | 0.0038822 | 0.0 | 2.13 Comm | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007731 | | | 4.25 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9521 ave 9521 max 9521 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: 191156 ave 191156 max 191156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191156 Ave neighs/atom = 140.659 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5320.2579 0 -5320.2579 -20115.34 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1359 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9566 ave 9566 max 9566 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: 190788 ave 190788 max 190788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190788 Ave neighs/atom = 140.389 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) = 5.233 | 5.233 | 5.233 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 -5320.2579 -5320.2579 32.365139 134.92258 3.8347803 -20115.34 -20115.34 32.290948 -60477.243 98.932233 2.2569951 424.457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1359 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9566 ave 9566 max 9566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95394 ave 95394 max 95394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190788 ave 190788 max 190788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190788 Ave neighs/atom = 140.389 Neighbor list builds = 0 Dangerous builds = 0 1359 -5320.25785625561 eV 2.25699512655586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02