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 = 3.9200813 3.9200813 3.9200813 Created orthogonal box = (0 0 0) to (39.200813 39.200813 39.200813) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200813 39.200813 39.200813) create_atoms CPU = 0.000 seconds Initial system volume: 60240.0353720717 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 7.528 | 7.528 | 7.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.119 -22918.119 -23079.989 -23079.989 313.15 313.15 60240.035 60240.035 2870.076 2870.076 1000 -22747.428 -22747.428 -22909.653 -22909.653 313.83478 313.83478 60907.785 60907.785 1695.0678 1695.0678 Loop time of 21.0802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.856 hours/ns, 47.438 timesteps/s, 189.752 katom-step/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0753 | 0.0753 | 0.0753 | 0.0 | 0.36 Output | 0.00010298 | 0.00010298 | 0.00010298 | 0.0 | 0.00 Modify | 0.19273 | 0.19273 | 0.19273 | 0.0 | 0.91 Other | | 0.0234 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.118010834024, Press = 88.086839975094 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 9 9 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) = 7.518 | 7.518 | 7.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22747.428 -22747.428 -22909.653 -22909.653 313.83478 313.83478 60907.785 60907.785 1695.0678 1695.0678 2000 -22729.57 -22729.57 -22891.121 -22891.121 312.5314 312.5314 60998.346 60998.346 933.48291 933.48291 Loop time of 17.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.426 timesteps/s, 229.704 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.242 | 17.242 | 17.242 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03118 | 0.03118 | 0.03118 | 0.0 | 0.18 Output | 6.891e-05 | 6.891e-05 | 6.891e-05 | 0.0 | 0.00 Modify | 0.12868 | 0.12868 | 0.12868 | 0.0 | 0.74 Other | | 0.0121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9300 ave 9300 max 9300 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: 1.00127e+06 ave 1.00127e+06 max 1.00127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1001274 Ave neighs/atom = 250.3185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972513107196, Press = 6.25720971800734 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 9 9 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) = 7.518 | 7.518 | 7.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22729.57 -22729.57 -22891.121 -22891.121 312.5314 312.5314 60998.346 60998.346 933.48291 933.48291 3000 -22721.168 -22721.168 -22885.217 -22885.217 317.36504 317.36504 61020.227 61020.227 598.34715 598.34715 Loop time of 17.3288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.707 timesteps/s, 230.829 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 | 17.169 | 17.169 | 17.169 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 0.18 Output | 5.6857e-05 | 5.6857e-05 | 5.6857e-05 | 0.0 | 0.00 Modify | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.68 Other | | 0.0117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 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: 1.00188e+06 ave 1.00188e+06 max 1.00188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1001882 Ave neighs/atom = 250.4705 Neighbor list builds = 0 Dangerous builds = 0 60956.8438180009 LAMMPS calculation completed 90712868055 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 9 9 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.517 | 7.517 | 7.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22698.472 -22698.472 -22871.789 -22871.789 335.29421 335.29421 61160.681 61160.681 -2921.6513 -2921.6513 4000 -22717.96 -22717.96 -22892.445 -22892.445 337.55287 337.55287 60965.207 60965.207 1484.783 1484.783 Loop time of 17.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.615 timesteps/s, 230.461 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 | 17.191 | 17.191 | 17.191 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031241 | 0.031241 | 0.031241 | 0.0 | 0.18 Output | 6.2007e-05 | 6.2007e-05 | 6.2007e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.69 Other | | 0.01438 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9162 ave 9162 max 9162 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: 999702 ave 999702 max 999702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999702 Ave neighs/atom = 249.9255 Neighbor list builds = 0 Dangerous builds = 0 61000.8851868341 LAMMPS calculation completed