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 = 3.1399999 3.1399999 3.1399999 Created orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) create_atoms CPU = 0.000 seconds Initial system volume: 30959.1409323212 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_626183701337_000#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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17734.548 -17734.548 -17799.96 -17799.96 253.15 253.15 30959.141 30959.141 2256.7181 2256.7181 1000 -17678.748 -17678.748 -17745.013 -17745.013 256.45341 256.45341 31192.537 31192.537 -2384.9849 -2384.9849 Loop time of 4.58219 on 1 procs for 1000 steps with 2000 atoms Performance: 18.856 ns/day, 1.273 hours/ns, 218.236 timesteps/s, 436.472 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 | 4.4926 | 4.4926 | 4.4926 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 0.35 Output | 6.0183e-05 | 6.0183e-05 | 6.0183e-05 | 0.0 | 0.00 Modify | 0.067372 | 0.067372 | 0.067372 | 0.0 | 1.47 Other | | 0.006332 | | | 0.14 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 = 252.575925684362, Press = -43.667699055276 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17678.748 -17678.748 -17745.013 -17745.013 256.45341 256.45341 31192.537 31192.537 -2384.9849 -2384.9849 2000 -17681.575 -17681.575 -17746.46 -17746.46 251.10964 251.10964 31203.232 31203.232 -3791.6225 -3791.6225 Loop time of 4.82992 on 1 procs for 1000 steps with 2000 atoms Performance: 17.888 ns/day, 1.342 hours/ns, 207.043 timesteps/s, 414.085 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 | 4.7429 | 4.7429 | 4.7429 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.31 Output | 3.2962e-05 | 3.2962e-05 | 3.2962e-05 | 0.0 | 0.00 Modify | 0.065965 | 0.065965 | 0.065965 | 0.0 | 1.37 Other | | 0.005988 | | | 0.12 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 = 253.049387863994, Press = -9.01231291675396 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17681.575 -17681.575 -17746.46 -17746.46 251.10964 251.10964 31203.232 31203.232 -3791.6225 -3791.6225 3000 -17680.363 -17680.363 -17746.431 -17746.431 255.68818 255.68818 31182.369 31182.369 -1198.3045 -1198.3045 Loop time of 4.9121 on 1 procs for 1000 steps with 2000 atoms Performance: 17.589 ns/day, 1.364 hours/ns, 203.579 timesteps/s, 407.158 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8236 | 4.8236 | 4.8236 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 0.31 Output | 3.3072e-05 | 3.3072e-05 | 3.3072e-05 | 0.0 | 0.00 Modify | 0.067173 | 0.067173 | 0.067173 | 0.0 | 1.37 Other | | 0.005989 | | | 0.12 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 31175.3621454988 LAMMPS calculation completed 8441 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17646.379 -17646.379 -17732.058 -17732.058 331.58688 331.58688 31214.861 31214.861 1436.85 1436.85 4000 -17643.476 -17643.476 -17729.772 -17729.772 333.9774 333.9774 31232.998 31232.998 -608.75508 -608.75508 Loop time of 4.82992 on 1 procs for 1000 steps with 2000 atoms Performance: 17.889 ns/day, 1.342 hours/ns, 207.043 timesteps/s, 414.086 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7428 | 4.7428 | 4.7428 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.31 Output | 3.3383e-05 | 3.3383e-05 | 3.3383e-05 | 0.0 | 0.00 Modify | 0.066048 | 0.066048 | 0.066048 | 0.0 | 1.37 Other | | 0.005881 | | | 0.12 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 31237.6104723197 LAMMPS calculation completed