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 -83.0415 0) to (83.0375 83.0415 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71992 5.71992 4.047 Created 1686 atoms create_atoms CPU = 0.000386 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71992 5.71992 4.047 Created 1686 atoms create_atoms CPU = 0.000317097 secs 1686 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 = 24 47 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 38 atoms, new total = 3334 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 = 24 47 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) = 26.92 | 26.92 | 26.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11133.639 0 -11133.639 213.65219 300 0 -11177.617 0 -11177.617 -5267.9303 Loop time of 25.7888 on 1 procs for 300 steps with 3334 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 = -11133.6388758 -11177.6169898 -11177.6169898 Force two-norm initial, final = 24.442 2.0964e-05 Force max component initial, final = 4.63393 4.53792e-06 Final line search alpha, max atom move = 1 4.53792e-06 Iterations, force evaluations = 300 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.695 | 25.695 | 25.695 | 0.0 | 99.64 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 0.06 Comm | 0.045185 | 0.045185 | 0.045185 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03346 | | | 0.13 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15707 ave 15707 max 15707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142180 ave 142180 max 142180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284360 ave 284360 max 284360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284360 Ave neighs/atom = 85.2909 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.92 | 26.92 | 26.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -11177.617 0 -11177.617 -5267.9303 55812.661 1300 0 -11178.005 0 -11178.005 -1375.0213 55531.666 Loop time of 87.4297 on 1 procs for 1000 steps with 3334 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 = -11177.6169898 -11178.0052381 -11178.0052381 Force two-norm initial, final = 214.336 0.00897546 Force max component initial, final = 161.143 0.00883767 Final line search alpha, max atom move = 0.147655 0.00130492 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.779 | 86.779 | 86.779 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1444 | 0.1444 | 0.1444 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5066 | | | 0.58 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15714 ave 15714 max 15714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142202 ave 142202 max 142202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284404 ave 284404 max 284404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284404 Ave neighs/atom = 85.3041 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 = 24 47 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) = 24.67 | 24.67 | 24.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11178.005 0 -11178.005 -1375.0213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15736 ave 15736 max 15736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142340 ave 142340 max 142340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284680 ave 284680 max 284680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284680 Ave neighs/atom = 85.3869 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) = 24.67 | 24.67 | 24.67 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 -11178.005 -11178.005 82.782511 166.08307 4.0390269 -1375.0213 -1375.0213 0.25419787 -4125.3483 0.030265689 2.4953076 1227.2046 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15736 ave 15736 max 15736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142340 ave 142340 max 142340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284680 ave 284680 max 284680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284680 Ave neighs/atom = 85.3869 Neighbor list builds = 0 Dangerous builds = 0 3334 -11178.0052381226 eV 2.49530762642268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:53