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 -43.6239 0) to (21.8099 43.6239 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26446 5.26446 4.05 Created 233 atoms create_atoms CPU = 0.000221968 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26446 5.26446 4.05 Created 233 atoms create_atoms CPU = 7.89165e-05 secs 233 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 = 7 25 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 8 atoms, new total = 458 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 = 7 25 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1509.7539 0 -1509.7539 10491.87 324 0 -1530.331 0 -1530.331 -348.40798 Loop time of 3.10852 on 1 procs for 324 steps with 458 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 = -1509.75389921 -1530.33102851 -1530.33102851 Force two-norm initial, final = 46.0794 7.78665e-06 Force max component initial, final = 13.6102 1.31226e-06 Final line search alpha, max atom move = 1 1.31226e-06 Iterations, force evaluations = 324 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0854 | 3.0854 | 3.0854 | 0.0 | 99.26 Neigh | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.04 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008544 | | | 0.27 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18060 ave 18060 max 18060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36120 ave 36120 max 36120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36120 Ave neighs/atom = 78.8646 Neighbor list builds = 1 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 : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324 0 -1530.331 0 -1530.331 -348.40798 7706.6036 1324 0 -1530.3363 0 -1530.3363 523.01267 7697.5538 Loop time of 9.37286 on 1 procs for 1000 steps with 458 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 = -1530.33102851 -1530.33631541 -1530.33631541 Force two-norm initial, final = 7.32387 0.00157135 Force max component initial, final = 7.01452 0.000711929 Final line search alpha, max atom move = 0.791899 0.000563776 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2066 | 9.2066 | 9.2066 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1288 | | | 1.37 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35936 ave 35936 max 35936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35936 Ave neighs/atom = 78.4629 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 = 7 25 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) = 9.778 | 9.778 | 9.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1530.3363 0 -1530.3363 523.01267 Loop time of 1.19209e-06 on 1 procs for 0 steps with 458 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 | | 1.192e-06 | | |100.00 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3459 ave 3459 max 3459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18003 ave 18003 max 18003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 78.6157 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) = 9.778 | 9.778 | 9.778 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 -1530.3363 -1530.3363 21.820247 87.247746 4.0433269 523.01267 523.01267 -0.14825185 1569.3315 -0.14523197 2.5085085 409.36941 Loop time of 1.19209e-06 on 1 procs for 0 steps with 458 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 | | 1.192e-06 | | |100.00 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3459 ave 3459 max 3459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18003 ave 18003 max 18003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 78.6157 Neighbor list builds = 0 Dangerous builds = 0 458 -1530.33631540843 eV 2.50850854410417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12