LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -56.8485 0) to (56.8444 56.8485 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms create_atoms CPU = 0.000225067 secs 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms create_atoms CPU = 0.000109911 secs 790 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 = 17 33 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 28 atoms, new total = 1552 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 17 33 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.48 | 13.48 | 13.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5164.6205 0 -5164.6205 2846.6556 238 0 -5200.9265 0 -5200.9265 -7574.8028 Loop time of 7.37144 on 1 procs for 238 steps with 1552 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 = -5164.62046579 -5200.9265436 -5200.9265436 Force two-norm initial, final = 24.281 1.93782e-05 Force max component initial, final = 4.04338 2.50209e-06 Final line search alpha, max atom move = 1 2.50209e-06 Iterations, force evaluations = 238 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3314 | 7.3314 | 7.3314 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01648 | | | 0.22 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60028 ave 60028 max 60028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 77.3557 Neighbor list builds = 0 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -5200.9265 0 -5200.9265 -7574.8028 26175.312 1238 0 -5201.2049 0 -5201.2049 -2927.4025 26009.025 Loop time of 32.5379 on 1 procs for 1000 steps with 1552 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5200.9265436 -5201.20489643 -5201.20489646 Force two-norm initial, final = 122.173 0.0152091 Force max component initial, final = 89.7824 0.00699628 Final line search alpha, max atom move = 0.0521042 0.000364536 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.109 | 32.109 | 32.109 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091201 | 0.091201 | 0.091201 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3372 | | | 1.04 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61212 ave 61212 max 61212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122424 ave 122424 max 122424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122424 Ave neighs/atom = 78.8814 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 17 33 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.38 | 12.38 | 12.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5201.2049 0 -5201.2049 -2927.4025 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61424 ave 61424 max 61424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122848 ave 122848 max 122848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122848 Ave neighs/atom = 79.1546 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.38 | 12.38 | 12.38 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 -5201.2049 -5201.2049 56.694152 113.69699 4.0349378 -2927.4025 -2927.4025 -0.42983695 -8781.3775 -0.40016998 2.6114319 214.28449 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61424 ave 61424 max 61424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122848 ave 122848 max 122848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122848 Ave neighs/atom = 79.1546 Neighbor list builds = 0 Dangerous builds = 0 1552 -5201.20489645617 eV 2.61143186345141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40