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 Lattice spacing in x,y,z = 3.6451305 3.6451305 3.6451305 Created orthogonal box = (0 0 0) to (36.451305 36.451305 36.451305) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (36.451305 36.451305 36.451305) create_atoms CPU = 0.001 seconds Initial system volume: 48432.7645798071 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/MO_105008013807_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 5.827 | 5.827 | 5.827 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -52010.116 -52010.116 -52292.54 -52292.54 273.15 273.15 48432.765 48432.765 6228.4977 6228.4977 1000 -51717.893 -51717.893 -52000.707 -52000.707 273.52783 273.52783 48665.985 48665.985 -526.21337 -526.21337 Loop time of 24.6042 on 1 procs for 1000 steps with 8000 atoms Performance: 3.512 ns/day, 6.835 hours/ns, 40.643 timesteps/s, 325.147 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.282 | 24.282 | 24.282 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 0.13 Output | 0.00013139 | 0.00013139 | 0.00013139 | 0.0 | 0.00 Modify | 0.25772 | 0.25772 | 0.25772 | 0.0 | 1.05 Other | | 0.03116 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047754800544, Press = 86.9236790876999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -51717.893 -51717.893 -52000.707 -52000.707 273.52783 273.52783 48665.985 48665.985 -526.21337 -526.21337 2000 -51725.69 -51725.69 -52002.709 -52002.709 267.92314 267.92314 48651.444 48651.444 142.06745 142.06745 Loop time of 24.5905 on 1 procs for 1000 steps with 8000 atoms Performance: 3.514 ns/day, 6.831 hours/ns, 40.666 timesteps/s, 325.329 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.283 | 24.283 | 24.283 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 0.11 Output | 8.2684e-05 | 8.2684e-05 | 8.2684e-05 | 0.0 | 0.00 Modify | 0.25685 | 0.25685 | 0.25685 | 0.0 | 1.04 Other | | 0.02369 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367622 ave 367622 max 367622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367622 Ave neighs/atom = 45.95275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28641295956, Press = 7.14573563200174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -51725.69 -51725.69 -52002.709 -52002.709 267.92314 267.92314 48651.444 48651.444 142.06745 142.06745 3000 -51725.011 -51725.011 -51999.959 -51999.959 265.91914 265.91914 48670.019 48670.019 -1261.6813 -1261.6813 Loop time of 25.2771 on 1 procs for 1000 steps with 8000 atoms Performance: 3.418 ns/day, 7.021 hours/ns, 39.562 timesteps/s, 316.492 katom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.959 | 24.959 | 24.959 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 0.11 Output | 8.3617e-05 | 8.3617e-05 | 8.3617e-05 | 0.0 | 0.00 Modify | 0.26381 | 0.26381 | 0.26381 | 0.0 | 1.04 Other | | 0.0259 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367610 ave 367610 max 367610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367610 Ave neighs/atom = 45.95125 Neighbor list builds = 0 Dangerous builds = 0 48655.307440594 LAMMPS calculation completed d