LAMMPS (24 Dec 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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -30.037034 0.0000000) to (36.784196 30.037034 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6816249 4.3686066 4.6763140 Created 663 atoms create_atoms CPU = 0.000 seconds 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6816249 4.3686066 4.6763140 Created 663 atoms create_atoms CPU = 0.000 seconds 663 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 19 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1308 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5460.2957 0 -5460.2957 24791.336 99 0 -5577.6068 0 -5577.6068 -4300.1596 Loop time of 6.50572 on 1 procs for 99 steps with 1308 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5460.29574333701 -5577.60151740581 -5577.60677779753 Force two-norm initial, final = 99.921333 0.22872668 Force max component initial, final = 12.978343 0.032061774 Final line search alpha, max atom move = 1.0000000 0.032061774 Iterations, force evaluations = 99 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4806 | 6.4806 | 6.4806 | 0.0 | 99.61 Neigh | 0.015641 | 0.015641 | 0.015641 | 0.0 | 0.24 Comm | 0.0046366 | 0.0046366 | 0.0046366 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004799 | | | 0.07 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747.00 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125062.0 ave 125062 max 125062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125062 Ave neighs/atom = 95.613150 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -5577.6068 0 -5577.6068 -4300.1596 15500.412 103 0 -5577.7134 0 -5577.7134 343.13394 15457.986 Loop time of 0.232334 on 1 procs for 4 steps with 1308 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 = -5577.60677779752 -5577.71306332424 -5577.71343947876 Force two-norm initial, final = 82.907815 0.25794245 Force max component initial, final = 78.550477 0.033997368 Final line search alpha, max atom move = 0.00019154053 6.5118738e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23158 | 0.23158 | 0.23158 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005994 | | | 0.26 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744.00 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122784.0 ave 122784 max 122784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122784 Ave neighs/atom = 93.871560 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.167 | 5.167 | 5.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5577.7134 0 -5577.7134 343.13394 Loop time of 1.99996e-06 on 1 procs for 0 steps with 1308 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745.00 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129468.0 ave 129468 max 129468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129468 Ave neighs/atom = 98.981651 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) = 5.167 | 5.167 | 5.167 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 -5577.7134 -5577.7134 36.782368 60.074068 6.9956194 343.13394 343.13394 -2.7271233 1035.4649 -3.3359218 2.3187753 1955.311 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1308 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745.00 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64734.0 ave 64734 max 64734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129468.0 ave 129468 max 129468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129468 Ave neighs/atom = 98.981651 Neighbor list builds = 0 Dangerous builds = 0 1308 -5577.71343947876 eV 2.31877534206455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06