LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.3039999 3.3039999 3.3039999 Created orthogonal box = (0 0 0) to (33.039999 33.039999 33.039999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.039999 33.039999 33.039999) create_atoms CPU = 0.000 seconds Initial system volume: 36067.8354598608 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_399364650444_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 9 9 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36067.835 36067.835 1937.1334 1937.1334 1000 -16063.913 -16063.913 -16130.58 -16130.58 258.01038 258.01038 36265.66 36265.66 -585.30241 -585.30241 Loop time of 7.29081 on 1 procs for 1000 steps with 2000 atoms Performance: 11.851 ns/day, 2.025 hours/ns, 137.159 timesteps/s, 274.318 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2079 | 7.2079 | 7.2079 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 0.21 Output | 8.8757e-05 | 8.8757e-05 | 8.8757e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.85 Other | | 0.005803 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.887121857214, Press = -105.375822690188 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.351 | 6.351 | 6.351 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16063.913 -16063.913 -16130.58 -16130.58 258.01038 258.01038 36265.66 36265.66 -585.30241 -585.30241 2000 -16076.971 -16076.971 -16141.42 -16141.42 249.42383 249.42383 36256.397 36256.397 -1657.1119 -1657.1119 Loop time of 7.61183 on 1 procs for 1000 steps with 2000 atoms Performance: 11.351 ns/day, 2.114 hours/ns, 131.374 timesteps/s, 262.749 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5272 | 7.5272 | 7.5272 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 0.20 Output | 6.1425e-05 | 6.1425e-05 | 6.1425e-05 | 0.0 | 0.00 Modify | 0.063586 | 0.063586 | 0.063586 | 0.0 | 0.84 Other | | 0.005554 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128088 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903622965714, Press = -10.0643509209641 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.351 | 6.351 | 6.351 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16076.971 -16076.971 -16141.42 -16141.42 249.42383 249.42383 36256.397 36256.397 -1657.1119 -1657.1119 3000 -16073.094 -16073.094 -16137.929 -16137.929 250.91821 250.91821 36170.772 36170.772 3228.0987 3228.0987 Loop time of 7.57106 on 1 procs for 1000 steps with 2000 atoms Performance: 11.412 ns/day, 2.103 hours/ns, 132.082 timesteps/s, 264.164 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4872 | 7.4872 | 7.4872 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.20 Output | 4.0947e-05 | 4.0947e-05 | 4.0947e-05 | 0.0 | 0.00 Modify | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.84 Other | | 0.005459 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128757 ave 128757 max 128757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128757 Ave neighs/atom = 64.3785 Neighbor list builds = 0 Dangerous builds = 0 36247.1314925524 LAMMPS calculation completed