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 = 3.614959 3.614959 3.614959 Created orthogonal box = (0 0 0) to (36.14959 36.14959 36.14959) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.14959 36.14959 36.14959) create_atoms CPU = 0.000 seconds Initial system volume: 47240.0243094279 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_759493141826_001#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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.109 -13998.109 -14159.979 -14159.979 313.15 313.15 47240.024 47240.024 3661.3293 3661.3293 1000 -13827.221 -13827.221 -13988.493 -13988.493 311.99211 311.99211 48600.709 48600.709 -823.77662 -823.77662 Loop time of 12.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.300 timesteps/s, 333.199 katom-step/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.792 | 11.792 | 11.792 | 0.0 | 98.22 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 0.13 Comm | 0.046921 | 0.046921 | 0.046921 | 0.0 | 0.39 Output | 5.834e-05 | 5.834e-05 | 5.834e-05 | 0.0 | 0.00 Modify | 0.13629 | 0.13629 | 0.13629 | 0.0 | 1.14 Other | | 0.01396 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 615496 ave 615496 max 615496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615496 Ave neighs/atom = 153.874 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.081386682489, Press = 5.16219018117665 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.221 -13827.221 -13988.493 -13988.493 311.99211 311.99211 48600.709 48600.709 -823.77662 -823.77662 2000 -13824.246 -13824.246 -13986.889 -13986.889 314.64506 314.64506 48633.303 48633.303 -1403.2729 -1403.2729 Loop time of 9.21554 on 1 procs for 1000 steps with 4000 atoms Performance: 9.375 ns/day, 2.560 hours/ns, 108.512 timesteps/s, 434.050 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 | 9.0602 | 9.0602 | 9.0602 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028075 | 0.028075 | 0.028075 | 0.0 | 0.30 Output | 4.8641e-05 | 4.8641e-05 | 4.8641e-05 | 0.0 | 0.00 Modify | 0.11607 | 0.11607 | 0.11607 | 0.0 | 1.26 Other | | 0.01118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 620000 ave 620000 max 620000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620000 Ave neighs/atom = 155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922425229225, Press = -6.79361124362184 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13824.246 -13824.246 -13986.889 -13986.889 314.64506 314.64506 48633.303 48633.303 -1403.2729 -1403.2729 3000 -13822.843 -13822.843 -13986.602 -13986.602 316.80388 316.80388 48568.132 48568.132 168.34688 168.34688 Loop time of 9.24821 on 1 procs for 1000 steps with 4000 atoms Performance: 9.342 ns/day, 2.569 hours/ns, 108.129 timesteps/s, 432.516 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 | 9.0936 | 9.0936 | 9.0936 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027697 | 0.027697 | 0.027697 | 0.0 | 0.30 Output | 4.3692e-05 | 4.3692e-05 | 4.3692e-05 | 0.0 | 0.00 Modify | 0.11586 | 0.11586 | 0.11586 | 0.0 | 1.25 Other | | 0.01097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 619636 ave 619636 max 619636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619636 Ave neighs/atom = 154.909 Neighbor list builds = 0 Dangerous builds = 0 48584.5066885528 LAMMPS calculation completed d