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 = 4.047 4.047 4.047 Created orthogonal box = (0 -80.3347 0) to (80.3306 80.3347 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70878 5.70878 4.047 Created 1578 atoms create_atoms CPU = 0.000373125 secs 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70878 5.70878 4.047 Created 1578 atoms create_atoms CPU = 0.000276089 secs 1578 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 23 46 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 36 atoms, new total = 3120 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 23 46 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) = 26.48 | 26.48 | 26.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10422.62 0 -10422.62 -9.2638128 340 0 -10460.014 0 -10460.014 -5420.2314 Loop time of 28.2361 on 1 procs for 340 steps with 3120 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 = -10422.6200696 -10460.0142656 -10460.0142656 Force two-norm initial, final = 21.196 1.52856e-05 Force max component initial, final = 4.97195 3.64243e-06 Final line search alpha, max atom move = 1 3.64243e-06 Iterations, force evaluations = 340 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.136 | 28.136 | 28.136 | 0.0 | 99.65 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 0.05 Comm | 0.050062 | 0.050062 | 0.050062 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03587 | | | 0.13 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14834 ave 14834 max 14834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133162 ave 133162 max 133162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266324 ave 266324 max 266324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266324 Ave neighs/atom = 85.3603 Neighbor list builds = 2 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -10460.014 0 -10460.014 -5420.2314 52233.312 1340 0 -10460.413 0 -10460.413 -1316.907 51956.301 Loop time of 87.8347 on 1 procs for 1000 steps with 3120 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 = -10460.0142656 -10460.4130898 -10460.4130899 Force two-norm initial, final = 211.763 0.0554028 Force max component initial, final = 150.216 0.0426655 Final line search alpha, max atom move = 0.0519367 0.00221591 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.186 | 87.186 | 87.186 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5066 | | | 0.58 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133274 ave 133274 max 133274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266548 ave 266548 max 266548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266548 Ave neighs/atom = 85.4321 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 23 46 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) = 24.24 | 24.24 | 24.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10460.413 0 -10460.413 -1316.907 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3120 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 | | 9.537e-07 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133396 ave 133396 max 133396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266792 ave 266792 max 266792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266792 Ave neighs/atom = 85.5103 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) = 24.24 | 24.24 | 24.24 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 -10460.413 -10460.413 80.116875 160.66939 4.0362781 -1316.907 -1316.907 1.3121742 -3952.3467 0.31365645 2.3926802 939.70401 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14956 ave 14956 max 14956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133396 ave 133396 max 133396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266792 ave 266792 max 266792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266792 Ave neighs/atom = 85.5103 Neighbor list builds = 0 Dangerous builds = 0 3120 -10460.4130898984 eV 2.39268023876806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:56