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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767) create_atoms CPU = 0.000 seconds Initial system volume: 14886.5127798101 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25281.954 -25281.954 -25357.701 -25357.701 293.15 293.15 14886.513 14886.513 5434.9525 5434.9525 1000 -25208.542 -25208.542 -25283.179 -25283.179 288.85562 288.85562 14949.795 14949.795 -3313.284 -3313.284 Loop time of 45.8981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.749 hours/ns, 21.787 timesteps/s, 43.575 katom-step/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.789 | 45.789 | 45.789 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 0.06 Output | 8.4498e-05 | 8.4498e-05 | 8.4498e-05 | 0.0 | 0.00 Modify | 0.067776 | 0.067776 | 0.067776 | 0.0 | 0.15 Other | | 0.01465 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.941452732722, Press = -15.6813967151531 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 = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25208.542 -25208.542 -25283.179 -25283.179 288.85562 288.85562 14949.795 14949.795 -3313.284 -3313.284 2000 -25205.188 -25205.188 -25283.779 -25283.779 304.15502 304.15502 14935.155 14935.155 4357.8459 4357.8459 Loop time of 50.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.711 ns/day, 14.026 hours/ns, 19.804 timesteps/s, 39.608 katom-step/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.367 | 50.367 | 50.367 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026807 | 0.026807 | 0.026807 | 0.0 | 0.05 Output | 5.6216e-05 | 5.6216e-05 | 5.6216e-05 | 0.0 | 0.00 Modify | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.18 Other | | 0.008444 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515920 ave 515920 max 515920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515920 Ave neighs/atom = 257.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.546104366447, Press = 16.4906525272463 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 = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25205.188 -25205.188 -25283.779 -25283.779 304.15502 304.15502 14935.155 14935.155 4357.8459 4357.8459 3000 -25208.865 -25208.865 -25282.936 -25282.936 286.66281 286.66281 14950.73 14950.73 -2983.2374 -2983.2374 Loop time of 44.252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.952 ns/day, 12.292 hours/ns, 22.598 timesteps/s, 45.196 katom-step/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 0.06 Output | 6.0003e-05 | 6.0003e-05 | 6.0003e-05 | 0.0 | 0.00 Modify | 0.074666 | 0.074666 | 0.074666 | 0.0 | 0.17 Other | | 0.007639 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515938 ave 515938 max 515938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515938 Ave neighs/atom = 257.969 Neighbor list builds = 0 Dangerous builds = 0 14945.599502984 LAMMPS calculation completed d 11478602382 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 = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25199.431 -25199.431 -25278.443 -25278.443 305.78443 305.78443 14946.776 14946.776 539.66165 539.66165 4000 -25195.322 -25195.322 -25278.662 -25278.662 322.53432 322.53432 14948.365 14948.365 -716.9448 -716.9448 Loop time of 43.5374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.094 hours/ns, 22.969 timesteps/s, 45.938 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.434 | 43.434 | 43.434 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 0.06 Output | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 | 0.0 | 0.00 Modify | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.16 Other | | 0.008133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515872 ave 515872 max 515872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515872 Ave neighs/atom = 257.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137442045796, Press = -6.74507919369967 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 = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25195.322 -25195.322 -25278.662 -25278.662 322.53432 322.53432 14948.365 14948.365 -716.9448 -716.9448 5000 -25194.469 -25194.469 -25275.6 -25275.6 313.98449 313.98449 14958.34 14958.34 -4426.0179 -4426.0179 Loop time of 43.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.054 hours/ns, 23.045 timesteps/s, 46.090 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.296 | 43.296 | 43.296 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 0.06 Output | 5.2729e-05 | 5.2729e-05 | 5.2729e-05 | 0.0 | 0.00 Modify | 0.065528 | 0.065528 | 0.065528 | 0.0 | 0.15 Other | | 0.007384 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515934 ave 515934 max 515934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515934 Ave neighs/atom = 257.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120917996002, Press = -7.33438856903431 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 = 7 7 7 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 : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25194.469 -25194.469 -25275.6 -25275.6 313.98449 313.98449 14958.34 14958.34 -4426.0179 -4426.0179 6000 -25198.817 -25198.817 -25277.217 -25277.217 303.41405 303.41405 14957.56 14957.56 -5113.1976 -5113.1976 Loop time of 43.2643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.018 hours/ns, 23.114 timesteps/s, 46.228 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 | 43.164 | 43.164 | 43.164 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 0.06 Output | 4.8291e-05 | 4.8291e-05 | 4.8291e-05 | 0.0 | 0.00 Modify | 0.066677 | 0.066677 | 0.066677 | 0.0 | 0.15 Other | | 0.007951 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515898 ave 515898 max 515898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515898 Ave neighs/atom = 257.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199614235722, Press = -6.59957802194571 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 = 7 7 7 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 : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25198.817 -25198.817 -25277.217 -25277.217 303.41405 303.41405 14957.56 14957.56 -5113.1976 -5113.1976 7000 -25194.534 -25194.534 -25277.635 -25277.635 321.60761 321.60761 14967.095 14967.095 -9014.9599 -9014.9599 Loop time of 43.375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.049 hours/ns, 23.055 timesteps/s, 46.109 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.276 | 43.276 | 43.276 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.06 Output | 0.00014534 | 0.00014534 | 0.00014534 | 0.0 | 0.00 Modify | 0.06654 | 0.06654 | 0.06654 | 0.0 | 0.15 Other | | 0.007639 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 515892 ave 515892 max 515892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515892 Ave neighs/atom = 257.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080024917801, Press = -7.47894118009011 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 = 7 7 7 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 : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25194.534 -25194.534 -25277.635 -25277.635 321.60761 321.60761 14967.095 14967.095 -9014.9599 -9014.9599 8000 -25197.838 -25197.838 -25276.333 -25276.333 303.78331 303.78331 14955.882 14955.882 -3675.8002 -3675.8002 Loop time of 43.8935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.782 timesteps/s, 45.565 katom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.781 | 43.781 | 43.781 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028062 | 0.028062 | 0.028062 | 0.0 | 0.06 Output | 0.00011985 | 0.00011985 | 0.00011985 | 0.0 | 0.00 Modify | 0.075179 | 0.075179 | 0.075179 | 0.0 | 0.17 Other | | 0.008684 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 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: 515862 ave 515862 max 515862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515862 Ave neighs/atom = 257.931 Neighbor list builds = 0 Dangerous builds = 0 14949.1409650034 LAMMPS calculation completed