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_MEAM_Wagner_2007_SiC__SM_264944083668_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.567 3.567 3.567 Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.67 35.67 35.67) create_atoms CPU = 0.001 seconds Reading MEAM library file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOxO0Jg/library.meam with DATE: 2012-06-29 Reading MEAM potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOxO0Jg/SiC.meam with DATE: 2007-06-11 Initial system volume: 45384.6853267038 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_264944083668_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 45384.685 45384.685 7620.1188 7620.1188 1000 -58292.557 -58292.557 -58620.881 -58620.881 317.5429 317.5429 45802.336 45802.336 -198.72153 -198.72153 Loop time of 83.2711 on 1 procs for 1000 steps with 8000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s, 96.072 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 | 82.873 | 82.873 | 82.873 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049113 | 0.049113 | 0.049113 | 0.0 | 0.06 Output | 0.00013854 | 0.00013854 | 0.00013854 | 0.0 | 0.00 Modify | 0.31433 | 0.31433 | 0.31433 | 0.0 | 0.38 Other | | 0.03478 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516628957752, Press = -151.804814900384 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58292.557 -58292.557 -58620.881 -58620.881 317.5429 317.5429 45802.336 45802.336 -198.72153 -198.72153 2000 -58300.563 -58300.563 -58615.27 -58615.27 304.37265 304.37265 45841.207 45841.207 -3759.5553 -3759.5553 Loop time of 84.9018 on 1 procs for 1000 steps with 8000 atoms Performance: 1.018 ns/day, 23.584 hours/ns, 11.778 timesteps/s, 94.227 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.497 | 84.497 | 84.497 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048465 | 0.048465 | 0.048465 | 0.0 | 0.06 Output | 9.8014e-05 | 9.8014e-05 | 9.8014e-05 | 0.0 | 0.00 Modify | 0.32161 | 0.32161 | 0.32161 | 0.0 | 0.38 Other | | 0.03427 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288871739182, Press = -10.8159937024246 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58300.563 -58300.563 -58615.27 -58615.27 304.37265 304.37265 45841.207 45841.207 -3759.5553 -3759.5553 3000 -58297.27 -58297.27 -58617.834 -58617.834 310.03807 310.03807 45803.983 45803.983 -285.79405 -285.79405 Loop time of 81.4966 on 1 procs for 1000 steps with 8000 atoms Performance: 1.060 ns/day, 22.638 hours/ns, 12.270 timesteps/s, 98.164 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.092 | 81.092 | 81.092 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047755 | 0.047755 | 0.047755 | 0.0 | 0.06 Output | 9.4047e-05 | 9.4047e-05 | 9.4047e-05 | 0.0 | 0.00 Modify | 0.32289 | 0.32289 | 0.32289 | 0.0 | 0.40 Other | | 0.03395 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.248260682843, Press = -5.20367327993785 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58297.27 -58297.27 -58617.834 -58617.834 310.03807 310.03807 45803.983 45803.983 -285.79405 -285.79405 4000 -58298.441 -58298.441 -58617.83 -58617.83 308.90104 308.90104 45776.998 45776.998 2273.4414 2273.4414 Loop time of 79.1478 on 1 procs for 1000 steps with 8000 atoms Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 timesteps/s, 101.077 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.76 | 78.76 | 78.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046076 | 0.046076 | 0.046076 | 0.0 | 0.06 Output | 0.00015195 | 0.00015195 | 0.00015195 | 0.0 | 0.00 Modify | 0.30977 | 0.30977 | 0.30977 | 0.0 | 0.39 Other | | 0.0322 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.9995 Neighbor list builds = 0 Dangerous builds = 0 45801.3668520257 LAMMPS calculation completed