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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -64.9087 0) to (13.2486 64.9087 9.78475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0221 5.90043 6.52317 Created 530 atoms create_atoms CPU = 0.000283957 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0221 5.90043 6.52317 Created 530 atoms create_atoms CPU = 0.000174046 secs 530 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 4 35 3 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1054 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 4 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3431.8598 0 -3431.8598 4937.5793 112 0 -3454.8684 0 -3454.8684 432.39084 Loop time of 1.44489 on 1 procs for 112 steps with 1054 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3431.85981182 -3454.86519896 -3454.86843847 Force two-norm initial, final = 24.3132 0.139362 Force max component initial, final = 6.285 0.0399884 Final line search alpha, max atom move = 1 0.0399884 Iterations, force evaluations = 112 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 98.33 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.79 Comm | 0.0074492 | 0.0074492 | 0.0074492 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005242 | | | 0.36 Nlocal: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5573 ave 5573 max 5573 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: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 131.628 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -3454.8684 0 -3454.8684 432.39084 16828.805 113 0 -3454.8688 0 -3454.8688 397.85374 16830.26 Loop time of 0.0160501 on 1 procs for 1 steps with 1054 atoms 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3454.86843847 -3454.86843847 -3454.86876751 Force two-norm initial, final = 1.90159 0.181627 Force max component initial, final = 1.55707 0.0868959 Final line search alpha, max atom move = 0.000642231 5.58073e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015766 | 0.015766 | 0.015766 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002069 | | | 1.29 Nlocal: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5561 ave 5561 max 5561 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: 138764 ave 138764 max 138764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138764 Ave neighs/atom = 131.655 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 4 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3454.8688 0 -3454.8688 397.85374 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1054 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: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5561 ave 5561 max 5561 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: 138772 ave 138772 max 138772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138772 Ave neighs/atom = 131.662 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) = 5.162 | 5.162 | 5.162 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 -3454.8688 -3454.8688 13.252381 129.8174 9.7828194 397.85374 397.85374 -7.3823709 1209.2141 -8.2705248 2.5011282 478.62078 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1054 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 | | 1.907e-06 | | |100.00 Nlocal: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5561 ave 5561 max 5561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69386 ave 69386 max 69386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138772 ave 138772 max 138772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138772 Ave neighs/atom = 131.662 Neighbor list builds = 0 Dangerous builds = 0 1054 -3454.86876750864 eV 2.50112823392878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01