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 = 3.1908297 3.1908297 3.1908297 Created orthogonal box = (0 0 0) to (31.908297 31.908297 31.908297) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.908297 31.908297 31.908297) create_atoms CPU = 0.000 seconds Initial system volume: 32487.0938338165 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_999198119251_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17608.535 -17608.535 -17694.618 -17694.618 333.15 333.15 32487.094 32487.094 2830.1913 2830.1913 1000 -17516.927 -17516.927 -17608.334 -17608.334 353.75236 353.75236 32566.53 32566.53 -882.07642 -882.07642 Loop time of 99.5964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.666 hours/ns, 10.041 timesteps/s, 20.081 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 | 99.513 | 99.513 | 99.513 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 0.02 Output | 9.2093e-05 | 9.2093e-05 | 9.2093e-05 | 0.0 | 0.00 Modify | 0.061965 | 0.061965 | 0.061965 | 0.0 | 0.06 Other | | 0.005984 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.858842255106, Press = -82.0030349334329 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17516.927 -17516.927 -17608.334 -17608.334 353.75236 353.75236 32566.53 32566.53 -882.07642 -882.07642 2000 -17528.214 -17528.214 -17614.594 -17614.594 334.29847 334.29847 32572.231 32572.231 -1931.916 -1931.916 Loop time of 100.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 27.999 hours/ns, 9.921 timesteps/s, 19.842 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.71 | 100.71 | 100.71 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.01 Output | 7.7325e-05 | 7.7325e-05 | 7.7325e-05 | 0.0 | 0.00 Modify | 0.062369 | 0.062369 | 0.062369 | 0.0 | 0.06 Other | | 0.005718 | | | 0.01 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126944381799, Press = -11.471732112126 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17528.214 -17528.214 -17614.594 -17614.594 334.29847 334.29847 32572.231 32572.231 -1931.916 -1931.916 3000 -17523.24 -17523.24 -17607.97 -17607.97 327.9143 327.9143 32529.114 32529.114 2370.9306 2370.9306 Loop time of 100.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.988 hours/ns, 9.925 timesteps/s, 19.850 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.67 | 100.67 | 100.67 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.01 Output | 3.8703e-05 | 3.8703e-05 | 3.8703e-05 | 0.0 | 0.00 Modify | 0.062079 | 0.062079 | 0.062079 | 0.0 | 0.06 Other | | 0.005485 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 32555.5699099974 LAMMPS calculation completed 0387307 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17549.533 -17549.533 -17621.59 -17621.59 278.86835 278.86835 32576.344 32576.344 -3557.014 -3557.014 4000 -17547.947 -17547.947 -17618.2 -17618.2 271.88754 271.88754 32508.405 32508.405 2876.602 2876.602 Loop time of 100.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.938 hours/ns, 9.943 timesteps/s, 19.886 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.49 | 100.49 | 100.49 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.01 Output | 3.5266e-05 | 3.5266e-05 | 3.5266e-05 | 0.0 | 0.00 Modify | 0.062005 | 0.062005 | 0.062005 | 0.0 | 0.06 Other | | 0.00532 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 32535.8724115647 LAMMPS calculation completed