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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -38.6461 0) to (19.3213 38.6461 3.58787) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66376 4.66376 3.58787 Created 234 atoms create_atoms CPU = 0.000167847 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66376 4.66376 3.58787 Created 234 atoms create_atoms CPU = 5.50747e-05 secs 234 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 5 19 1 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 458 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1593.5231 0 -1593.5231 6850.8087 30 0 -1604.1395 0 -1604.1395 -6369.3861 Loop time of 0.293352 on 1 procs for 30 steps with 458 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.52313274 -1604.13790379 -1604.13948028 Force two-norm initial, final = 28.0638 0.117014 Force max component initial, final = 11.6578 0.0200847 Final line search alpha, max atom move = 1 0.0200847 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 98.29 Neigh | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.85 Comm | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000756 | | | 0.26 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202 ave 5202 max 5202 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: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 198 Neighbor list builds = 1 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1604.1395 0 -1604.1395 -6369.3861 5358.0775 33 0 -1604.1877 0 -1604.1877 -384.22489 5335.0884 Loop time of 0.032258 on 1 procs for 3 steps with 458 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1604.13948028 -1604.18652308 -1604.18773153 Force two-norm initial, final = 31.509 0.805747 Force max component initial, final = 24.1987 0.679734 Final line search alpha, max atom move = 0.000235613 0.000160154 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031701 | 0.031701 | 0.031701 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003951 | | | 1.22 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202 ave 5202 max 5202 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: 90736 ave 90736 max 90736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90736 Ave neighs/atom = 198.114 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 4.65 | 4.65 | 4.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1604.1877 0 -1604.1877 -384.22489 Loop time of 2.86102e-06 on 1 procs for 0 steps with 458 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 | | 2.861e-06 | | |100.00 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5207 ave 5207 max 5207 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: 90760 ave 90760 max 90760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90760 Ave neighs/atom = 198.166 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) = 4.65 | 4.65 | 4.65 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 -1604.1877 -1604.1877 19.274548 77.292295 3.5811393 -384.22489 -384.22489 -123.46331 -1232.9587 203.7473 2.2786601 302.89814 Loop time of 1.90735e-06 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5207 ave 5207 max 5207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45380 ave 45380 max 45380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90760 ave 90760 max 90760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90760 Ave neighs/atom = 198.166 Neighbor list builds = 0 Dangerous builds = 0 458 -1604.18773153138 eV 2.27866009080736 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00