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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -36.936190 0.0000000) to (45.233096 36.936190 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 2592 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11426.102 0 -11426.102 -4538.9371 50 0 -11468.198 0 -11468.198 -20902.558 Loop time of 5.39915 on 1 procs for 50 steps with 2592 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 = -11426.1023209796 -11468.1887222932 -11468.1979510061 Force two-norm initial, final = 29.440114 0.33688995 Force max component initial, final = 3.9038691 0.084832896 Final line search alpha, max atom move = 1.0000000 0.084832896 Iterations, force evaluations = 50 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.382 | 5.382 | 5.382 | 0.0 | 99.68 Neigh | 0.0084094 | 0.0084094 | 0.0084094 | 0.0 | 0.16 Comm | 0.0041088 | 0.0041088 | 0.0041088 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004667 | | | 0.09 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826.00 ave 7826 max 7826 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: 343846.0 ave 343846 max 343846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343846 Ave neighs/atom = 132.65664 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.006 | 6.006 | 6.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11468.198 0 -11468.198 -20902.558 28822.282 56 0 -11469.445 0 -11469.445 -6614.1706 28591.488 Loop time of 0.535884 on 1 procs for 6 steps with 2592 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 = -11468.1979510061 -11469.4425822451 -11469.444815373 Force two-norm initial, final = 427.05184 0.44750169 Force max component initial, final = 334.15147 0.065715479 Final line search alpha, max atom move = 8.9204415e-05 5.8621108e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53391 | 0.53391 | 0.53391 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003501 | 0.0003501 | 0.0003501 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001625 | | | 0.30 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804.00 ave 7804 max 7804 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: 343930.0 ave 343930 max 343930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343930 Ave neighs/atom = 132.68904 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11469.445 0 -11469.445 -6614.1706 Loop time of 2.0999e-06 on 1 procs for 0 steps with 2592 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810.00 ave 7810 max 7810 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: 345056.0 ave 345056 max 345056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345056 Ave neighs/atom = 133.12346 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) = 6.143 | 6.143 | 6.143 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 -11469.445 -11469.445 45.098223 73.872379 8.582133 -6614.1706 -6614.1706 -1.9568553 -19840.719 0.16413332 2.2395278 1388.4361 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2592 atoms 240.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810.00 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172528.0 ave 172528 max 172528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345056.0 ave 345056 max 345056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345056 Ave neighs/atom = 133.12346 Neighbor list builds = 0 Dangerous builds = 0 2592 -11469.444815373 eV 2.2395278169796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06