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 -59.7573 0) to (59.7532 59.7573 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48195 5.48195 4.047 Created 874 atoms create_atoms CPU = 0.000357866 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48195 5.48195 4.047 Created 874 atoms create_atoms CPU = 0.000241041 secs 874 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 = 17 34 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 26 atoms, new total = 1722 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 = 17 34 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) = 13.98 | 13.98 | 13.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5742.4701 0 -5742.4701 344.28553 299 0 -5769.9929 0 -5769.9929 -6339.756 Loop time of 16.7972 on 1 procs for 299 steps with 1722 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 = -5742.47010917 -5769.99291638 -5769.99291638 Force two-norm initial, final = 23.6734 7.75023e-06 Force max component initial, final = 5.28406 1.66129e-06 Final line search alpha, max atom move = 1 1.66129e-06 Iterations, force evaluations = 299 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 99.65 Neigh | 0.0052068 | 0.0052068 | 0.0052068 | 0.0 | 0.03 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02218 | | | 0.13 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9012 ave 9012 max 9012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73370 ave 73370 max 73370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146740 ave 146740 max 146740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146740 Ave neighs/atom = 85.2149 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14 | 14 | 14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -5769.9929 0 -5769.9929 -6339.756 28901.167 1299 0 -5770.3454 0 -5770.3454 -1243.3124 28709.053 Loop time of 56.5608 on 1 procs for 1000 steps with 1722 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 = -5769.99291638 -5770.34537685 -5770.34537689 Force two-norm initial, final = 146.825 0.028669 Force max component initial, final = 111.919 0.0216493 Final line search alpha, max atom move = 0.074168 0.00160569 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.072 | 56.072 | 56.072 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3816 | | | 0.67 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73554 ave 73554 max 73554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147108 ave 147108 max 147108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147108 Ave neighs/atom = 85.4286 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 = 17 34 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) = 12.88 | 12.88 | 12.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.3454 0 -5770.3454 -1243.3124 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1722 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 | | 2.146e-06 | | |100.00 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73614 ave 73614 max 73614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147228 ave 147228 max 147228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147228 Ave neighs/atom = 85.4983 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) = 12.88 | 12.88 | 12.88 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 -5770.3454 -5770.3454 59.597062 119.51456 4.0306325 -1243.3124 -1243.3124 0.71991072 -3731.8603 1.2033047 2.4345379 990.33888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10173 ave 10173 max 10173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73614 ave 73614 max 73614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147228 ave 147228 max 147228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147228 Ave neighs/atom = 85.4983 Neighbor list builds = 0 Dangerous builds = 0 1722 -5770.34537688837 eV 2.43453785269571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:13