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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002) create_atoms CPU = 0.000 seconds Initial system volume: 23173.504770342 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_492310898779_002#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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9163 -8493.9163 -8579.9993 -8579.9993 333.15 333.15 23173.505 23173.505 3967.7675 3967.7675 1000 -8413.0022 -8413.0022 -8498.8383 -8498.8383 332.19477 332.19477 23370.946 23370.946 1154.1727 1154.1727 Loop time of 24.8709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.208 timesteps/s, 80.415 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 | 24.783 | 24.783 | 24.783 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 0.06 Output | 9.3254e-05 | 9.3254e-05 | 9.3254e-05 | 0.0 | 0.00 Modify | 0.065818 | 0.065818 | 0.065818 | 0.0 | 0.26 Other | | 0.006171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765697742563, Press = 157.342649193627 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8413.0022 -8413.0022 -8498.8383 -8498.8383 332.19477 332.19477 23370.946 23370.946 1154.1727 1154.1727 2000 -8410.6033 -8410.6033 -8495.3545 -8495.3545 327.99607 327.99607 23430.709 23430.709 -2396.0907 -2396.0907 Loop time of 24.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.212 timesteps/s, 80.423 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 | 24.788 | 24.788 | 24.788 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.06 Output | 4.9914e-05 | 4.9914e-05 | 4.9914e-05 | 0.0 | 0.00 Modify | 0.060727 | 0.060727 | 0.060727 | 0.0 | 0.24 Other | | 0.005413 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128370 ave 128370 max 128370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128370 Ave neighs/atom = 64.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559655234197, Press = 8.29704216413869 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8410.6033 -8410.6033 -8495.3545 -8495.3545 327.99607 327.99607 23430.709 23430.709 -2396.0907 -2396.0907 3000 -8393.4447 -8393.4447 -8480.3644 -8480.3644 336.3881 336.3881 23480.082 23480.082 -3315.9855 -3315.9855 Loop time of 24.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.190 timesteps/s, 80.380 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 | 24.802 | 24.802 | 24.802 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 0.06 Output | 5.4522e-05 | 5.4522e-05 | 5.4522e-05 | 0.0 | 0.00 Modify | 0.059946 | 0.059946 | 0.059946 | 0.0 | 0.24 Other | | 0.005227 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128344 ave 128344 max 128344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128344 Ave neighs/atom = 64.172 Neighbor list builds = 0 Dangerous builds = 0 23408.1838614336 LAMMPS calculation completed 8764905349 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 = 6 ghost atom cutoff = 6 binsize = 3, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8434.0036 -8434.0036 -8506.7191 -8506.7191 281.41663 281.41663 23382.732 23382.732 -1313.0359 -1313.0359 4000 -8442.724 -8442.724 -8511.9897 -8511.9897 268.06548 268.06548 23351.752 23351.752 6.6972873 6.6972873 Loop time of 25.4019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.367 timesteps/s, 78.734 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 | 25.319 | 25.319 | 25.319 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 0.06 Output | 6.6625e-05 | 6.6625e-05 | 6.6625e-05 | 0.0 | 0.00 Modify | 0.062074 | 0.062074 | 0.062074 | 0.0 | 0.24 Other | | 0.005465 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 23361.7215972089 LAMMPS calculation completed