LAMMPS (19 Mar 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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -57.3366 0) to (35.1091 57.3366 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66276 5.54835 5.94515 Created 1490 atoms create_atoms CPU = 0.000905037 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66276 5.54835 5.94515 Created 1492 atoms create_atoms CPU = 0.000761032 secs 1492 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2958 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9615.4919 0 -9615.4919 5444.7596 48 0 -9661.2164 0 -9661.2164 -3731.9632 Loop time of 2.92134 on 1 procs for 48 steps with 2958 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 = -9615.49185166 -9661.20714263 -9661.21636297 Force two-norm initial, final = 64.7371 0.261345 Force max component initial, final = 12.0411 0.0129288 Final line search alpha, max atom move = 1 0.0129288 Iterations, force evaluations = 48 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8776 | 2.8776 | 2.8776 | 0.0 | 98.50 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 1.15 Comm | 0.0060754 | 0.0060754 | 0.0060754 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004154 | | | 0.14 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13574 ave 13574 max 13574 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: 938680 ave 938680 max 938680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938680 Ave neighs/atom = 317.336 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -9661.2164 0 -9661.2164 -3731.9632 35903.424 50 0 -9661.2962 0 -9661.2962 -710.08608 35828.912 Loop time of 0.144589 on 1 procs for 2 steps with 2958 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 = -9661.21636297 -9661.29141238 -9661.29619846 Force two-norm initial, final = 105.893 8.37768 Force max component initial, final = 89.5933 8.32325 Final line search alpha, max atom move = 4.28482e-05 0.000356636 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14362 | 0.14362 | 0.14362 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007155 | | | 0.49 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13499 ave 13499 max 13499 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: 939468 ave 939468 max 939468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939468 Ave neighs/atom = 317.602 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9661.2962 0 -9661.2962 -710.08608 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2958 atoms 1363.1% 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13509 ave 13509 max 13509 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: 939540 ave 939540 max 939540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939540 Ave neighs/atom = 317.627 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) = 12.05 | 12.05 | 12.05 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 -9661.2962 -9661.2962 35.085534 114.67318 8.9051997 -710.08608 -710.08608 371.94403 -2461.3849 -40.817362 2.2170518 1049.089 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2958 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13509 ave 13509 max 13509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 469770 ave 469770 max 469770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939540 ave 939540 max 939540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939540 Ave neighs/atom = 317.627 Neighbor list builds = 0 Dangerous builds = 0 2958 -9661.29619845788 eV 2.21705178756927 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03