LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -42.1614 0) to (14.905 42.1614 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13736 6.19967 5.11238 Created 274 atoms create_atoms CPU = 0.000347137 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13736 6.19967 5.11238 Created 274 atoms create_atoms CPU = 0.000216007 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVMyCzA/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 4 21 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 8 atoms, new total = 540 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.167 | 7.167 | 7.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1888.6443 0 -1888.6443 9870.1326 55 0 -1905.7845 0 -1905.7845 -5370.096 Loop time of 0.351905 on 1 procs for 55 steps with 540 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1888.64428543 -1905.78283928 -1905.78453772 Force two-norm initial, final = 34.9919 0.138411 Force max component initial, final = 13.989 0.0332809 Final line search alpha, max atom move = 1 0.0332809 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34596 | 0.34596 | 0.34596 | 0.0 | 98.31 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.30 Comm | 0.0032842 | 0.0032842 | 0.0032842 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001608 | | | 0.46 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53730 ave 53730 max 53730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53730 Ave neighs/atom = 99.5 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.168 | 7.168 | 7.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1905.7845 0 -1905.7845 -5370.096 6425.4082 57 0 -1905.8005 0 -1905.8005 -2322.3301 6411.2124 Loop time of 0.0161541 on 1 procs for 2 steps with 540 atoms 123.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1905.78453772 -1905.80025206 -1905.80054253 Force two-norm initial, final = 20.4352 0.22079 Force max component initial, final = 15.0767 0.133707 Final line search alpha, max atom move = 0.000461462 6.17006e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015667 | 0.015667 | 0.015667 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003455 | | | 2.14 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53784 ave 53784 max 53784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53784 Ave neighs/atom = 99.6 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 6.799 | 6.799 | 6.799 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1905.8005 0 -1905.8005 -2322.3301 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53792 ave 53792 max 53792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53792 Ave neighs/atom = 99.6148 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.799 | 6.799 | 6.799 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 -1905.8005 -1905.8005 14.887637 84.322773 5.1070428 -2322.3301 -2322.3301 -25.601363 -6974.7676 33.378697 2.4072616 291.40948 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53792 ave 53792 max 53792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107584 ave 107584 max 107584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107584 Ave neighs/atom = 199.23 Neighbor list builds = 0 Dangerous builds = 0 540 -1905.78611881043 eV 2.40726160536113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00