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 = 2.6534432 2.6534432 2.6534432 Created orthogonal box = (0 0 0) to (26.534432 26.534432 26.534432) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (26.534432 26.534432 26.534432) create_atoms CPU = 0.000 seconds Initial system volume: 18682.2591166175 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_201919462778_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16685.921 -16685.921 -16772.004 -16772.004 333.15 333.15 18682.259 18682.259 4921.5749 4921.5749 1000 -16593.231 -16593.231 -16681.646 -16681.646 342.17674 342.17674 18740.532 18740.532 1005.655 1005.655 Loop time of 22.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.330 hours/ns, 43.883 timesteps/s, 87.766 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 | 22.698 | 22.698 | 22.698 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 0.09 Output | 7.96e-05 | 7.96e-05 | 7.96e-05 | 0.0 | 0.00 Modify | 0.063489 | 0.063489 | 0.063489 | 0.0 | 0.28 Other | | 0.006301 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.575374715004, Press = 130.406368088964 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16593.231 -16593.231 -16681.646 -16681.646 342.17674 342.17674 18740.532 18740.532 1005.655 1005.655 2000 -16597.579 -16597.579 -16682.095 -16682.095 327.08678 327.08678 18760.922 18760.922 -7075.0696 -7075.0696 Loop time of 25.156 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.752 timesteps/s, 79.504 katom-step/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.057 | 25.057 | 25.057 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.08 Output | 5.8961e-05 | 5.8961e-05 | 5.8961e-05 | 0.0 | 0.00 Modify | 0.070684 | 0.070684 | 0.070684 | 0.0 | 0.28 Other | | 0.006927 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353744 ave 353744 max 353744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353744 Ave neighs/atom = 176.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920644240927, Press = -6.32488028488747 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16597.579 -16597.579 -16682.095 -16682.095 327.08678 327.08678 18760.922 18760.922 -7075.0696 -7075.0696 3000 -16599.069 -16599.069 -16683.142 -16683.142 325.37352 325.37352 18750.363 18750.363 -3275.5352 -3275.5352 Loop time of 27.374 on 1 procs for 1000 steps with 2000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.531 timesteps/s, 73.062 katom-step/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.254 | 27.254 | 27.254 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.08 Output | 7.5071e-05 | 7.5071e-05 | 7.5071e-05 | 0.0 | 0.00 Modify | 0.091768 | 0.091768 | 0.091768 | 0.0 | 0.34 Other | | 0.007069 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353326 ave 353326 max 353326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353326 Ave neighs/atom = 176.663 Neighbor list builds = 0 Dangerous builds = 0 18740.7242928353 LAMMPS calculation completed 4429245 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16638.822 -16638.822 -16704.021 -16704.021 252.32567 252.32567 18724.585 18724.585 1177.0599 1177.0599 4000 -16642.434 -16642.434 -16705.301 -16705.301 243.30299 243.30299 18726.431 18726.431 21.665298 21.665298 Loop time of 24.4247 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.942 timesteps/s, 81.884 katom-step/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 0.08 Output | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 | 0.0 | 0.00 Modify | 0.071304 | 0.071304 | 0.071304 | 0.0 | 0.29 Other | | 0.007287 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354654 ave 354654 max 354654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354654 Ave neighs/atom = 177.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96480465493, Press = 5.15226122559242 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16642.434 -16642.434 -16705.301 -16705.301 243.30299 243.30299 18726.431 18726.431 21.665298 21.665298 5000 -16638.786 -16638.786 -16705.856 -16705.856 259.56706 259.56706 18735.507 18735.507 -3231.1666 -3231.1666 Loop time of 23.3105 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.475 hours/ns, 42.899 timesteps/s, 85.798 katom-step/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.202 | 23.202 | 23.202 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.09 Output | 7.1464e-05 | 7.1464e-05 | 7.1464e-05 | 0.0 | 0.00 Modify | 0.081166 | 0.081166 | 0.081166 | 0.0 | 0.35 Other | | 0.006893 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354758 ave 354758 max 354758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354758 Ave neighs/atom = 177.379 Neighbor list builds = 0 Dangerous builds = 0 18726.4252856633 LAMMPS calculation completed