LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -62.4666 0) to (25.5004 62.4666 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1201 5.41346 5.88907 Created 1206 atoms create_atoms CPU = 0.00172806 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1201 5.41346 5.88907 Created 1206 atoms create_atoms CPU = 0.0014801 secs 1206 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 21 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9907.8377 0 -9907.8377 4794.6258 43 0 -9991.1439 0 -9991.1439 -7908.033 Loop time of 4.01133 on 1 procs for 43 steps with 2384 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 = -9907.83771761 -9991.13396005 -9991.1439005 Force two-norm initial, final = 57.5066 0.413985 Force max component initial, final = 8.68553 0.0222434 Final line search alpha, max atom move = 1 0.0222434 Iterations, force evaluations = 43 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9419 | 3.9419 | 3.9419 | 0.0 | 98.27 Neigh | 0.049816 | 0.049816 | 0.049816 | 0.0 | 1.24 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006535 | | | 0.16 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18066 ave 18066 max 18066 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: 1.4684e+06 ave 1.4684e+06 max 1.4684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468404 Ave neighs/atom = 615.941 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -9991.1439 0 -9991.1439 -7908.033 28142.509 46 0 -9991.4013 0 -9991.4013 -1525.7679 28036.933 Loop time of 0.293758 on 1 procs for 3 steps with 2384 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 = -9991.1439005 -9991.40111014 -9991.4013165 Force two-norm initial, final = 193.345 0.448872 Force max component initial, final = 136.836 0.0508719 Final line search alpha, max atom move = 0.000314693 1.6009e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002381 | | | 0.81 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18097 ave 18097 max 18097 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: 1.46649e+06 ave 1.46649e+06 max 1.46649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1466488 Ave neighs/atom = 615.138 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.02 | 14.02 | 14.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9991.4013 0 -9991.4013 -1525.7679 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 atoms 314.6% 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18129 ave 18129 max 18129 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: 1.47254e+06 ave 1.47254e+06 max 1.47254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472544 Ave neighs/atom = 617.678 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) = 14.02 | 14.02 | 14.02 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 -9991.4013 -9991.4013 25.455043 124.9332 8.8161467 -1525.7679 -1525.7679 -2.9019154 -4574.5125 0.11065381 2.4313979 1063.5923 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 atoms 157.3% 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18129 ave 18129 max 18129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736272 ave 736272 max 736272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.47254e+06 ave 1.47254e+06 max 1.47254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472544 Ave neighs/atom = 617.678 Neighbor list builds = 0 Dangerous builds = 0 2384 -9991.4013165023 eV 2.43139794562083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04