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 = 6.4001079 6.4001079 6.4001079 Created orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 262157.257791855 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16145.134 -16145.134 -16286.328 -16286.328 273.15 273.15 262157.26 262157.26 334228.74 334228.74 1000 -14515.897 -14515.897 -14654.493 -14654.493 268.1221 268.1221 736340.2 736340.2 559.03235 559.03235 Loop time of 2.79745 on 1 procs for 1000 steps with 4000 atoms Performance: 30.885 ns/day, 0.777 hours/ns, 357.468 timesteps/s, 1.430 Matom-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 | 2.4188 | 2.4188 | 2.4188 | 0.0 | 86.46 Neigh | 0.23185 | 0.23185 | 0.23185 | 0.0 | 8.29 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 0.62 Output | 6.0424e-05 | 6.0424e-05 | 6.0424e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 4.25 Other | | 0.01049 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014 ave 3014 max 3014 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: 66948 ave 66948 max 66948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66948 Ave neighs/atom = 16.737 Neighbor list builds = 41 Dangerous builds = 6 flag: Temp = 273.184729146361, Press = 574.033862024588 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 20 20 20 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) = 3.407 | 3.407 | 3.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14515.897 -14515.897 -14654.493 -14654.493 268.1221 268.1221 736340.2 736340.2 559.03235 559.03235 2000 -14490.608 -14490.608 -14633.015 -14633.015 275.49559 275.49559 1031851.1 1031851.1 287.11143 287.11143 Loop time of 1.88781 on 1 procs for 1000 steps with 4000 atoms Performance: 45.767 ns/day, 0.524 hours/ns, 529.715 timesteps/s, 2.119 Matom-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 | 1.6311 | 1.6311 | 1.6311 | 0.0 | 86.40 Neigh | 0.11195 | 0.11195 | 0.11195 | 0.0 | 5.93 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 0.70 Output | 2.8464e-05 | 2.8464e-05 | 2.8464e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 6.46 Other | | 0.009656 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 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: 48870 ave 48870 max 48870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48870 Ave neighs/atom = 12.2175 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.008477196603, Press = 407.091201252079 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 22 22 22 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) = 3.42 | 3.42 | 3.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14490.608 -14490.608 -14633.015 -14633.015 275.49559 275.49559 1031851.1 1031851.1 287.11143 287.11143 3000 -14480.322 -14480.322 -14623.138 -14623.138 276.28642 276.28642 1349287.1 1349287.1 189.9663 189.9663 Loop time of 1.53219 on 1 procs for 1000 steps with 4000 atoms Performance: 56.390 ns/day, 0.426 hours/ns, 652.659 timesteps/s, 2.611 Matom-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 | 1.3039 | 1.3039 | 1.3039 | 0.0 | 85.10 Neigh | 0.085236 | 0.085236 | 0.085236 | 0.0 | 5.56 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 0.78 Output | 4.229e-05 | 4.229e-05 | 4.229e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 7.94 Other | | 0.009455 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2406 ave 2406 max 2406 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: 37256 ave 37256 max 37256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37256 Ave neighs/atom = 9.314 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.060738871156, Press = 322.30260434428 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 24 24 24 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) = 3.436 | 3.436 | 3.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14480.322 -14480.322 -14623.138 -14623.138 276.28642 276.28642 1349287.1 1349287.1 189.9663 189.9663 4000 -14476.549 -14476.549 -14614.777 -14614.777 267.4112 267.4112 1701703.1 1701703.1 128.11497 128.11497 Loop time of 1.30791 on 1 procs for 1000 steps with 4000 atoms Performance: 66.060 ns/day, 0.363 hours/ns, 764.578 timesteps/s, 3.058 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 83.85 Neigh | 0.068656 | 0.068656 | 0.068656 | 0.0 | 5.25 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 0.86 Output | 5.821e-05 | 5.821e-05 | 5.821e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 9.31 Other | | 0.009489 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2225 ave 2225 max 2225 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: 29806 ave 29806 max 29806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29806 Ave neighs/atom = 7.4515 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.101161391967, Press = 268.072592257259 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 26 26 26 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) = 3.456 | 3.456 | 3.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14476.549 -14476.549 -14614.777 -14614.777 267.4112 267.4112 1701703.1 1701703.1 128.11497 128.11497 5000 -14469.289 -14469.289 -14609.916 -14609.916 272.05293 272.05293 2102255.5 2102255.5 99.430032 99.430032 Loop time of 1.16991 on 1 procs for 1000 steps with 4000 atoms Performance: 73.852 ns/day, 0.325 hours/ns, 854.765 timesteps/s, 3.419 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96609 | 0.96609 | 0.96609 | 0.0 | 82.58 Neigh | 0.059593 | 0.059593 | 0.059593 | 0.0 | 5.09 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 0.92 Output | 4.0787e-05 | 4.0787e-05 | 4.0787e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 10.58 Other | | 0.00961 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 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: 24016 ave 24016 max 24016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24016 Ave neighs/atom = 6.004 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.070453905239, Press = 230.134555362587 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 28 28 28 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) = 3.478 | 3.478 | 3.478 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14469.289 -14469.289 -14609.916 -14609.916 272.05293 272.05293 2102255.5 2102255.5 99.430032 99.430032 6000 -14467.63 -14467.63 -14605.609 -14605.609 266.92928 266.92928 2555743.6 2555743.6 72.697248 72.697248 Loop time of 1.04308 on 1 procs for 1000 steps with 4000 atoms Performance: 82.831 ns/day, 0.290 hours/ns, 958.695 timesteps/s, 3.835 Matom-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 | 0.85067 | 0.85067 | 0.85067 | 0.0 | 81.55 Neigh | 0.049524 | 0.049524 | 0.049524 | 0.0 | 4.75 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 0.98 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 11.82 Other | | 0.00942 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 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: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 4.8985 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.053585071014, Press = 201.639441313368 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 30 30 30 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) = 3.503 | 3.503 | 3.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14467.63 -14467.63 -14605.609 -14605.609 266.92928 266.92928 2555743.6 2555743.6 72.697248 72.697248 7000 -14465.158 -14465.158 -14602.686 -14602.686 266.05697 266.05697 3080140.7 3080140.7 53.855345 53.855345 Loop time of 0.956482 on 1 procs for 1000 steps with 4000 atoms Performance: 90.331 ns/day, 0.266 hours/ns, 1045.498 timesteps/s, 4.182 Matom-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 | 0.77011 | 0.77011 | 0.77011 | 0.0 | 80.51 Neigh | 0.044265 | 0.044265 | 0.044265 | 0.0 | 4.63 Comm | 0.0098132 | 0.0098132 | 0.0098132 | 0.0 | 1.03 Output | 8.494e-05 | 8.494e-05 | 8.494e-05 | 0.0 | 0.01 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 12.84 Other | | 0.009358 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 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: 16138 ave 16138 max 16138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16138 Ave neighs/atom = 4.0345 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.063323237508, Press = 179.557758178386 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 32 32 32 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) = 3.532 | 3.532 | 3.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14465.158 -14465.158 -14602.686 -14602.686 266.05697 266.05697 3080140.7 3080140.7 53.855345 53.855345 8000 -14460.227 -14460.227 -14601.181 -14601.181 272.68501 272.68501 3676054.9 3676054.9 46.917002 46.917002 Loop time of 0.906158 on 1 procs for 1000 steps with 4000 atoms Performance: 95.348 ns/day, 0.252 hours/ns, 1103.560 timesteps/s, 4.414 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72072 | 0.72072 | 0.72072 | 0.0 | 79.54 Neigh | 0.041979 | 0.041979 | 0.041979 | 0.0 | 4.63 Comm | 0.0092269 | 0.0092269 | 0.0092269 | 0.0 | 1.02 Output | 3.2251e-05 | 3.2251e-05 | 3.2251e-05 | 0.0 | 0.00 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 13.77 Other | | 0.009409 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716 ave 1716 max 1716 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: 13640 ave 13640 max 13640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13640 Ave neighs/atom = 3.41 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.056939938714, Press = 161.720006996182 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 34 34 34 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 : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.564 | 3.564 | 3.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14460.227 -14460.227 -14601.181 -14601.181 272.68501 272.68501 3676054.9 3676054.9 46.917002 46.917002 9000 -14457.224 -14457.224 -14599.864 -14599.864 275.9459 275.9459 4369821 4369821 41.408591 41.408591 Loop time of 0.842165 on 1 procs for 1000 steps with 4000 atoms Performance: 102.593 ns/day, 0.234 hours/ns, 1187.416 timesteps/s, 4.750 Matom-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 | 0.6603 | 0.6603 | 0.6603 | 0.0 | 78.40 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 4.54 Comm | 0.0086602 | 0.0086602 | 0.0086602 | 0.0 | 1.03 Output | 4.258e-05 | 4.258e-05 | 4.258e-05 | 0.0 | 0.01 Modify | 0.12523 | 0.12523 | 0.12523 | 0.0 | 14.87 Other | | 0.009685 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1624 ave 1624 max 1624 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: 11546 ave 11546 max 11546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11546 Ave neighs/atom = 2.8865 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.031114168753, Press = 147.114915025692 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 36 36 36 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 : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.6 | 3.6 | 3.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14457.224 -14457.224 -14599.864 -14599.864 275.9459 275.9459 4369821 4369821 41.408591 41.408591 10000 -14458.125 -14458.125 -14598.08 -14598.08 270.75278 270.75278 5167946.8 5167946.8 32.129513 32.129513 Loop time of 0.812663 on 1 procs for 1000 steps with 4000 atoms Performance: 106.317 ns/day, 0.226 hours/ns, 1230.522 timesteps/s, 4.922 Matom-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 | 0.63034 | 0.63034 | 0.63034 | 0.0 | 77.56 Neigh | 0.035735 | 0.035735 | 0.035735 | 0.0 | 4.40 Comm | 0.0086731 | 0.0086731 | 0.0086731 | 0.0 | 1.07 Output | 4.4875e-05 | 4.4875e-05 | 4.4875e-05 | 0.0 | 0.01 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 15.75 Other | | 0.009902 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1541 ave 1541 max 1541 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: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9604 Ave neighs/atom = 2.401 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.030439866465, Press = 134.851395147643 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 38 38 38 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 : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.64 | 3.64 | 3.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14458.125 -14458.125 -14598.08 -14598.08 270.75278 270.75278 5167946.8 5167946.8 32.129513 32.129513 11000 -14459.273 -14459.273 -14597.203 -14597.203 266.83518 266.83518 6088197.6 6088197.6 25.230757 25.230757 Loop time of 0.791432 on 1 procs for 1000 steps with 4000 atoms Performance: 109.169 ns/day, 0.220 hours/ns, 1263.533 timesteps/s, 5.054 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 76.78 Neigh | 0.036909 | 0.036909 | 0.036909 | 0.0 | 4.66 Comm | 0.0084797 | 0.0084797 | 0.0084797 | 0.0 | 1.07 Output | 4.4564e-05 | 4.4564e-05 | 4.4564e-05 | 0.0 | 0.01 Modify | 0.12855 | 0.12855 | 0.12855 | 0.0 | 16.24 Other | | 0.009818 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1442 ave 1442 max 1442 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: 8100 ave 8100 max 8100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8100 Ave neighs/atom = 2.025 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.039635255331, Press = 124.41013954948 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 40 40 40 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 : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.684 | 3.684 | 3.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14459.273 -14459.273 -14597.203 -14597.203 266.83518 266.83518 6088197.6 6088197.6 25.230757 25.230757 12000 -14454.219 -14454.219 -14596.301 -14596.301 274.86763 274.86763 7155821.5 7155821.5 23.339507 23.339507 Loop time of 0.78142 on 1 procs for 1000 steps with 4000 atoms Performance: 110.568 ns/day, 0.217 hours/ns, 1279.721 timesteps/s, 5.119 Matom-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 | 0.59706 | 0.59706 | 0.59706 | 0.0 | 76.41 Neigh | 0.034965 | 0.034965 | 0.034965 | 0.0 | 4.47 Comm | 0.0084885 | 0.0084885 | 0.0084885 | 0.0 | 1.09 Output | 5.361e-05 | 5.361e-05 | 5.361e-05 | 0.0 | 0.01 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 16.73 Other | | 0.01009 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 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: 6922 ave 6922 max 6922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6922 Ave neighs/atom = 1.7305 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.037117873319, Press = 115.421800970029 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 42 42 42 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 : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.731 | 3.731 | 3.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14454.219 -14454.219 -14596.301 -14596.301 274.86763 274.86763 7155821.5 7155821.5 23.339507 23.339507 13000 -14455.027 -14455.027 -14595.506 -14595.506 271.76699 271.76699 8385144.7 8385144.7 19.114891 19.114891 Loop time of 0.762783 on 1 procs for 1000 steps with 4000 atoms Performance: 113.269 ns/day, 0.212 hours/ns, 1310.989 timesteps/s, 5.244 Matom-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 | 0.5784 | 0.5784 | 0.5784 | 0.0 | 75.83 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 4.47 Comm | 0.0079541 | 0.0079541 | 0.0079541 | 0.0 | 1.04 Output | 4.3091e-05 | 4.3091e-05 | 4.3091e-05 | 0.0 | 0.01 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 17.35 Other | | 0.00993 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1295 ave 1295 max 1295 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: 6004 ave 6004 max 6004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6004 Ave neighs/atom = 1.501 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.039036661375, Press = 107.584640047042 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 44 44 44 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 : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14455.027 -14455.027 -14595.506 -14595.506 271.76699 271.76699 8385144.7 8385144.7 19.114891 19.114891 14000 -14454.045 -14454.045 -14594.799 -14594.799 272.2974 272.2974 9828562.7 9828562.7 15.877908 15.877908 Loop time of 0.748201 on 1 procs for 1000 steps with 4000 atoms Performance: 115.477 ns/day, 0.208 hours/ns, 1336.539 timesteps/s, 5.346 Matom-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 | 0.56381 | 0.56381 | 0.56381 | 0.0 | 75.36 Neigh | 0.033872 | 0.033872 | 0.033872 | 0.0 | 4.53 Comm | 0.0078228 | 0.0078228 | 0.0078228 | 0.0 | 1.05 Output | 4.6848e-05 | 4.6848e-05 | 4.6848e-05 | 0.0 | 0.01 Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 17.73 Other | | 0.009993 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 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: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5208 Ave neighs/atom = 1.302 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.069099084261, Press = 100.715917870601 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 47 47 47 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 : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.871 | 3.871 | 3.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14454.045 -14454.045 -14594.799 -14594.799 272.2974 272.2974 9828562.7 9828562.7 15.877908 15.877908 15000 -14452.692 -14452.692 -14594.471 -14594.471 274.28017 274.28017 11496944 11496944 13.971936 13.971936 Loop time of 0.72883 on 1 procs for 1000 steps with 4000 atoms Performance: 118.546 ns/day, 0.202 hours/ns, 1372.063 timesteps/s, 5.488 Matom-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 | 0.54571 | 0.54571 | 0.54571 | 0.0 | 74.88 Neigh | 0.034026 | 0.034026 | 0.034026 | 0.0 | 4.67 Comm | 0.0072645 | 0.0072645 | 0.0072645 | 0.0 | 1.00 Output | 4.2129e-05 | 4.2129e-05 | 4.2129e-05 | 0.0 | 0.01 Modify | 0.13194 | 0.13194 | 0.13194 | 0.0 | 18.10 Other | | 0.009839 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 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: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4462 Ave neighs/atom = 1.1155 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.083536458527, Press = 94.6256437477112 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 49 49 49 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 : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14452.692 -14452.692 -14594.471 -14594.471 274.28017 274.28017 11496944 11496944 13.971936 13.971936 16000 -14454.109 -14454.109 -14593.683 -14593.683 270.01451 270.01451 13417660 13417660 11.007994 11.007994 Loop time of 0.702248 on 1 procs for 1000 steps with 4000 atoms Performance: 123.034 ns/day, 0.195 hours/ns, 1423.999 timesteps/s, 5.696 Matom-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 | 0.51964 | 0.51964 | 0.51964 | 0.0 | 74.00 Neigh | 0.034517 | 0.034517 | 0.034517 | 0.0 | 4.92 Comm | 0.0069793 | 0.0069793 | 0.0069793 | 0.0 | 0.99 Output | 3.2251e-05 | 3.2251e-05 | 3.2251e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 18.70 Other | | 0.009792 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 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: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3788 Ave neighs/atom = 0.947 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 273.064944560017, Press = 89.1877241421465 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 52 52 52 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 : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14454.109 -14454.109 -14593.683 -14593.683 270.01451 270.01451 13417660 13417660 11.007994 11.007994 17000 -14454.577 -14454.577 -14593.53 -14593.53 268.81352 268.81352 15641710 15641710 9.855158 9.855158 Loop time of 0.687844 on 1 procs for 1000 steps with 4000 atoms Performance: 125.610 ns/day, 0.191 hours/ns, 1453.818 timesteps/s, 5.815 Matom-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 | 0.50437 | 0.50437 | 0.50437 | 0.0 | 73.33 Neigh | 0.035617 | 0.035617 | 0.035617 | 0.0 | 5.18 Comm | 0.006822 | 0.006822 | 0.006822 | 0.0 | 0.99 Output | 3.1479e-05 | 3.1479e-05 | 3.1479e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 19.08 Other | | 0.009771 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1059 ave 1059 max 1059 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: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3324 Ave neighs/atom = 0.831 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 273.072258877965, Press = 84.3098527607093 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 54 54 54 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 : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.116 | 4.116 | 4.116 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14454.577 -14454.577 -14593.53 -14593.53 268.81352 268.81352 15641710 15641710 9.855158 9.855158 18000 -14451.279 -14451.279 -14593.035 -14593.035 274.23708 274.23708 18247133 18247133 8.4835235 8.4835235 Loop time of 0.686022 on 1 procs for 1000 steps with 4000 atoms Performance: 125.944 ns/day, 0.191 hours/ns, 1457.679 timesteps/s, 5.831 Matom-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 | 0.50088 | 0.50088 | 0.50088 | 0.0 | 73.01 Neigh | 0.037091 | 0.037091 | 0.037091 | 0.0 | 5.41 Comm | 0.0066732 | 0.0066732 | 0.0066732 | 0.0 | 0.97 Output | 4.4022e-05 | 4.4022e-05 | 4.4022e-05 | 0.0 | 0.01 Modify | 0.13154 | 0.13154 | 0.13154 | 0.0 | 19.17 Other | | 0.009798 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 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: 2790 ave 2790 max 2790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790 Ave neighs/atom = 0.6975 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 273.078260929972, Press = 79.9160754716592 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 57 57 57 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 : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.242 | 4.242 | 4.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14451.279 -14451.279 -14593.035 -14593.035 274.23708 274.23708 18247133 18247133 8.4835235 8.4835235 19000 -14452.809 -14452.809 -14592.674 -14592.674 270.57755 270.57755 21269976 21269976 7.0125281 7.0125281 Loop time of 0.65918 on 1 procs for 1000 steps with 4000 atoms Performance: 131.072 ns/day, 0.183 hours/ns, 1517.036 timesteps/s, 6.068 Matom-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 | 0.47401 | 0.47401 | 0.47401 | 0.0 | 71.91 Neigh | 0.03766 | 0.03766 | 0.03766 | 0.0 | 5.71 Comm | 0.006154 | 0.006154 | 0.006154 | 0.0 | 0.93 Output | 3.2321e-05 | 3.2321e-05 | 3.2321e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 19.94 Other | | 0.009865 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 924 ave 924 max 924 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: 2386 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2386 Ave neighs/atom = 0.5965 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 273.097600625336, Press = 75.9333380332793 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 60 60 60 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 : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.38 | 4.38 | 4.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14452.809 -14452.809 -14592.674 -14592.674 270.57755 270.57755 21269976 21269976 7.0125281 7.0125281 20000 -14448.177 -14448.177 -14592.599 -14592.599 279.39579 279.39579 24765717 24765717 6.3887623 6.3887623 Loop time of 0.651674 on 1 procs for 1000 steps with 4000 atoms Performance: 132.582 ns/day, 0.181 hours/ns, 1534.510 timesteps/s, 6.138 Matom-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 | 0.46654 | 0.46654 | 0.46654 | 0.0 | 71.59 Neigh | 0.038681 | 0.038681 | 0.038681 | 0.0 | 5.94 Comm | 0.0060749 | 0.0060749 | 0.0060749 | 0.0 | 0.93 Output | 3.4896e-05 | 3.4896e-05 | 3.4896e-05 | 0.0 | 0.01 Modify | 0.1306 | 0.1306 | 0.1306 | 0.0 | 20.04 Other | | 0.009738 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 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: 2030 ave 2030 max 2030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2030 Ave neighs/atom = 0.5075 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 273.112193425047, Press = 72.3070905347922 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 63 63 63 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 : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.531 | 4.531 | 4.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14448.177 -14448.177 -14592.599 -14592.599 279.39579 279.39579 24765717 24765717 6.3887623 6.3887623 21000 -14451.847 -14451.847 -14592.202 -14592.202 271.52665 271.52665 28833851 28833851 5.2278187 5.2278187 Loop time of 0.640051 on 1 procs for 1000 steps with 4000 atoms Performance: 134.989 ns/day, 0.178 hours/ns, 1562.375 timesteps/s, 6.250 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45071 | 0.45071 | 0.45071 | 0.0 | 70.42 Neigh | 0.04319 | 0.04319 | 0.04319 | 0.0 | 6.75 Comm | 0.0058266 | 0.0058266 | 0.0058266 | 0.0 | 0.91 Output | 3.6097e-05 | 3.6097e-05 | 3.6097e-05 | 0.0 | 0.01 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 20.39 Other | | 0.009781 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 794 ave 794 max 794 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: 1768 ave 1768 max 1768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1768 Ave neighs/atom = 0.442 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.100301664358, Press = 68.9945990778893 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 67 67 67 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 : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14451.847 -14451.847 -14592.202 -14592.202 271.52665 271.52665 28833851 28833851 5.2278187 5.2278187 22000 -14452.793 -14452.793 -14591.998 -14591.998 269.30085 269.30085 33549938 33549938 4.4426481 4.4426481 Loop time of 0.631141 on 1 procs for 1000 steps with 4000 atoms Performance: 136.895 ns/day, 0.175 hours/ns, 1584.432 timesteps/s, 6.338 Matom-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 | 0.44086 | 0.44086 | 0.44086 | 0.0 | 69.85 Neigh | 0.044148 | 0.044148 | 0.044148 | 0.0 | 6.99 Comm | 0.0054127 | 0.0054127 | 0.0054127 | 0.0 | 0.86 Output | 4.4463e-05 | 4.4463e-05 | 4.4463e-05 | 0.0 | 0.01 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 20.73 Other | | 0.009844 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 731 ave 731 max 731 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: 1574 ave 1574 max 1574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1574 Ave neighs/atom = 0.3935 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 273.114061378586, Press = 65.9569662256487 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 70 70 70 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 : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.94 | 4.94 | 4.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14452.793 -14452.793 -14591.998 -14591.998 269.30085 269.30085 33549938 33549938 4.4426481 4.4426481 23000 -14451.629 -14451.629 -14591.985 -14591.985 271.52789 271.52789 39008359 39008359 3.8108106 3.8108106 Loop time of 0.620402 on 1 procs for 1000 steps with 4000 atoms Performance: 139.265 ns/day, 0.172 hours/ns, 1611.858 timesteps/s, 6.447 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42524 | 0.42524 | 0.42524 | 0.0 | 68.54 Neigh | 0.049008 | 0.049008 | 0.049008 | 0.0 | 7.90 Comm | 0.0053644 | 0.0053644 | 0.0053644 | 0.0 | 0.86 Output | 4.3311e-05 | 4.3311e-05 | 4.3311e-05 | 0.0 | 0.01 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 21.08 Other | | 0.009989 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 716 ave 716 max 716 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: 1432 ave 1432 max 1432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1432 Ave neighs/atom = 0.358 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 273.11758411238, Press = 63.1621986582848 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 74 74 74 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 : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.211 | 5.211 | 5.211 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14451.629 -14451.629 -14591.985 -14591.985 271.52789 271.52789 39008359 39008359 3.8108106 3.8108106 24000 -14449.714 -14449.714 -14591.815 -14591.815 274.90438 274.90438 45348296 45348296 3.3648469 3.3648469 Loop time of 0.638297 on 1 procs for 1000 steps with 4000 atoms Performance: 135.360 ns/day, 0.177 hours/ns, 1566.670 timesteps/s, 6.267 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43725 | 0.43725 | 0.43725 | 0.0 | 68.50 Neigh | 0.052177 | 0.052177 | 0.052177 | 0.0 | 8.17 Comm | 0.0056142 | 0.0056142 | 0.0056142 | 0.0 | 0.88 Output | 0.00010504 | 0.00010504 | 0.00010504 | 0.0 | 0.02 Modify | 0.13308 | 0.13308 | 0.13308 | 0.0 | 20.85 Other | | 0.01007 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 684 ave 684 max 684 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226 Ave neighs/atom = 0.3065 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 273.113828407013, Press = 60.5838799156951 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 77 77 77 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 : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.433 | 5.433 | 5.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14449.714 -14449.714 -14591.815 -14591.815 274.90438 274.90438 45348296 45348296 3.3648469 3.3648469 25000 -14449.183 -14449.183 -14591.658 -14591.658 275.62614 275.62614 52690015 52690015 2.845081 2.845081 Loop time of 0.611055 on 1 procs for 1000 steps with 4000 atoms Performance: 141.395 ns/day, 0.170 hours/ns, 1636.514 timesteps/s, 6.546 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40856 | 0.40856 | 0.40856 | 0.0 | 66.86 Neigh | 0.055625 | 0.055625 | 0.055625 | 0.0 | 9.10 Comm | 0.0054284 | 0.0054284 | 0.0054284 | 0.0 | 0.89 Output | 4.782e-05 | 4.782e-05 | 4.782e-05 | 0.0 | 0.01 Modify | 0.13133 | 0.13133 | 0.13133 | 0.0 | 21.49 Other | | 0.01005 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 656 ave 656 max 656 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040 Ave neighs/atom = 0.26 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 273.11389074664, Press = 58.1981802488149 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 81 81 81 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 : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.756 | 5.756 | 5.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14449.183 -14449.183 -14591.658 -14591.658 275.62614 275.62614 52690015 52690015 2.845081 2.845081 26000 -14451.4 -14451.4 -14591.622 -14591.622 271.27037 271.27037 61196157 61196157 2.4936169 2.4936169 Loop time of 0.61739 on 1 procs for 1000 steps with 4000 atoms Performance: 139.944 ns/day, 0.171 hours/ns, 1619.722 timesteps/s, 6.479 Matom-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 | 0.40783 | 0.40783 | 0.40783 | 0.0 | 66.06 Neigh | 0.062223 | 0.062223 | 0.062223 | 0.0 | 10.08 Comm | 0.0054097 | 0.0054097 | 0.0054097 | 0.0 | 0.88 Output | 4.5445e-05 | 4.5445e-05 | 4.5445e-05 | 0.0 | 0.01 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 21.35 Other | | 0.01005 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 912 Ave neighs/atom = 0.228 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.112346139079, Press = 55.9851855898684 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 85 85 85 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 : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.11 | 6.11 | 6.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14451.4 -14451.4 -14591.622 -14591.622 271.27037 271.27037 61196157 61196157 2.4936169 2.4936169 27000 -14452.63 -14452.63 -14591.506 -14591.506 268.66387 268.66387 71091130 71091130 2.0870844 2.0870844 Loop time of 0.622251 on 1 procs for 1000 steps with 4000 atoms Performance: 138.851 ns/day, 0.173 hours/ns, 1607.069 timesteps/s, 6.428 Matom-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 | 0.40666 | 0.40666 | 0.40666 | 0.0 | 65.35 Neigh | 0.068426 | 0.068426 | 0.068426 | 0.0 | 11.00 Comm | 0.0051935 | 0.0051935 | 0.0051935 | 0.0 | 0.83 Output | 4.4484e-05 | 4.4484e-05 | 4.4484e-05 | 0.0 | 0.01 Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 21.19 Other | | 0.01008 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 565 ave 565 max 565 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764 Ave neighs/atom = 0.191 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 273.113061619614, Press = 53.9277529972636 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 90 90 90 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 : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.6 | 6.6 | 6.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14452.63 -14452.63 -14591.506 -14591.506 268.66387 268.66387 71091130 71091130 2.0870844 2.0870844 28000 -14446.384 -14446.384 -14591.461 -14591.461 280.66279 280.66279 82522663 82522663 1.8895343 1.8895343 Loop time of 0.605045 on 1 procs for 1000 steps with 4000 atoms Performance: 142.799 ns/day, 0.168 hours/ns, 1652.770 timesteps/s, 6.611 Matom-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 | 0.38996 | 0.38996 | 0.38996 | 0.0 | 64.45 Neigh | 0.069359 | 0.069359 | 0.069359 | 0.0 | 11.46 Comm | 0.0049907 | 0.0049907 | 0.0049907 | 0.0 | 0.82 Output | 4.4203e-05 | 4.4203e-05 | 4.4203e-05 | 0.0 | 0.01 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 21.60 Other | | 0.009976 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672 Ave neighs/atom = 0.168 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 273.12244318175, Press = 52.0100873567893 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 94 94 94 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 : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14446.384 -14446.384 -14591.461 -14591.461 280.66279 280.66279 82522663 82522663 1.8895343 1.8895343 29000 -14451.112 -14451.112 -14591.205 -14591.205 271.01875 271.01875 95893261 95893261 1.5452695 1.5452695 Loop time of 0.610863 on 1 procs for 1000 steps with 4000 atoms Performance: 141.439 ns/day, 0.170 hours/ns, 1637.028 timesteps/s, 6.548 Matom-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 | 0.38865 | 0.38865 | 0.38865 | 0.0 | 63.62 Neigh | 0.076347 | 0.076347 | 0.076347 | 0.0 | 12.50 Comm | 0.0048798 | 0.0048798 | 0.0048798 | 0.0 | 0.80 Output | 4.4874e-05 | 4.4874e-05 | 4.4874e-05 | 0.0 | 0.01 Modify | 0.13087 | 0.13087 | 0.13087 | 0.0 | 21.42 Other | | 0.01007 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 509 ave 509 max 509 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: 562 ave 562 max 562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562 Ave neighs/atom = 0.1405 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 273.115706199546, Press = 50.2196295010827 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 99 99 99 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 : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.62 | 7.62 | 7.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14451.112 -14451.112 -14591.205 -14591.205 271.01875 271.01875 95893261 95893261 1.5452695 1.5452695 30000 -14452.909 -14452.909 -14591.166 -14591.166 267.46697 267.46697 1.1127333e+08 1.1127333e+08 1.3187979 1.3187979 Loop time of 0.607686 on 1 procs for 1000 steps with 4000 atoms Performance: 142.179 ns/day, 0.169 hours/ns, 1645.587 timesteps/s, 6.582 Matom-step/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37704 | 0.37704 | 0.37704 | 0.0 | 62.04 Neigh | 0.08542 | 0.08542 | 0.08542 | 0.0 | 14.06 Comm | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.76 Output | 4.5515e-05 | 4.5515e-05 | 4.5515e-05 | 0.0 | 0.01 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 21.44 Other | | 0.01025 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 471 ave 471 max 471 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: 494 ave 494 max 494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494 Ave neighs/atom = 0.1235 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 273.104920822021, Press = 48.5436596821843 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 104 104 104 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 : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.269 | 8.269 | 8.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14452.909 -14452.909 -14591.166 -14591.166 267.46697 267.46697 1.1127333e+08 1.1127333e+08 1.3187979 1.3187979 31000 -14449.124 -14449.124 -14591.199 -14591.199 274.85525 274.85525 1.2918112e+08 1.2918112e+08 1.1679524 1.1679524 Loop time of 0.626878 on 1 procs for 1000 steps with 4000 atoms Performance: 137.826 ns/day, 0.174 hours/ns, 1595.206 timesteps/s, 6.381 Matom-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 | 0.38844 | 0.38844 | 0.38844 | 0.0 | 61.96 Neigh | 0.093222 | 0.093222 | 0.093222 | 0.0 | 14.87 Comm | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.73 Output | 4.5746e-05 | 4.5746e-05 | 4.5746e-05 | 0.0 | 0.01 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 20.80 Other | | 0.01022 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 454 ave 454 max 454 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: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434 Ave neighs/atom = 0.1085 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 273.10962172054, Press = 46.972522401104 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 109 109 109 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 : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.98 | 8.98 | 8.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14449.124 -14449.124 -14591.199 -14591.199 274.85525 274.85525 1.2918112e+08 1.2918112e+08 1.1679524 1.1679524 32000 -14446.819 -14446.819 -14591.241 -14591.241 279.39271 279.39271 1.4996312e+08 1.4996312e+08 1.030794 1.030794 Loop time of 0.614525 on 1 procs for 1000 steps with 4000 atoms Performance: 140.596 ns/day, 0.171 hours/ns, 1627.274 timesteps/s, 6.509 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36941 | 0.36941 | 0.36941 | 0.0 | 60.11 Neigh | 0.10173 | 0.10173 | 0.10173 | 0.0 | 16.55 Comm | 0.0045069 | 0.0045069 | 0.0045069 | 0.0 | 0.73 Output | 4.2981e-05 | 4.2981e-05 | 4.2981e-05 | 0.0 | 0.01 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 20.98 Other | | 0.009919 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 456 ave 456 max 456 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: 370 ave 370 max 370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370 Ave neighs/atom = 0.0925 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 273.116302895178, Press = 45.4968288162904 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 115 115 115 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 : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.92 | 9.92 | 9.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14446.819 -14446.819 -14591.241 -14591.241 279.39271 279.39271 1.4996312e+08 1.4996312e+08 1.030794 1.030794 33000 -14450.084 -14450.084 -14591.132 -14591.132 272.86812 272.86812 1.7418348e+08 1.7418348e+08 0.85811892 0.85811892 Loop time of 0.622102 on 1 procs for 1000 steps with 4000 atoms Performance: 138.884 ns/day, 0.173 hours/ns, 1607.454 timesteps/s, 6.430 Matom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35569 | 0.35569 | 0.35569 | 0.0 | 57.18 Neigh | 0.12179 | 0.12179 | 0.12179 | 0.0 | 19.58 Comm | 0.0045677 | 0.0045677 | 0.0045677 | 0.0 | 0.73 Output | 4.9092e-05 | 4.9092e-05 | 4.9092e-05 | 0.0 | 0.01 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 20.84 Other | | 0.01033 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 430 ave 430 max 430 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 0.084 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 273.120381484923, Press = 44.1085166321816 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 121 121 121 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 : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.96 | 10.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14450.084 -14450.084 -14591.132 -14591.132 272.86812 272.86812 1.7418348e+08 1.7418348e+08 0.85811892 0.85811892 34000 -14449.5 -14449.5 -14591.045 -14591.045 273.82755 273.82755 2.0230382e+08 2.0230382e+08 0.74419999 0.74419999 Loop time of 0.65369 on 1 procs for 1000 steps with 4000 atoms Performance: 132.173 ns/day, 0.182 hours/ns, 1529.777 timesteps/s, 6.119 Matom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37683 | 0.37683 | 0.37683 | 0.0 | 57.65 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 20.18 Comm | 0.0044986 | 0.0044986 | 0.0044986 | 0.0 | 0.69 Output | 4.6076e-05 | 4.6076e-05 | 4.6076e-05 | 0.0 | 0.01 Modify | 0.13011 | 0.13011 | 0.13011 | 0.0 | 19.90 Other | | 0.01027 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 407 ave 407 max 407 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310 Ave neighs/atom = 0.0775 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 273.121544696312, Press = 42.8001689755919 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 127 127 127 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 : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.1 | 12.1 | 12.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14449.5 -14449.5 -14591.045 -14591.045 273.82755 273.82755 2.0230382e+08 2.0230382e+08 0.74419999 0.74419999 35000 -14450.398 -14450.398 -14591.012 -14591.012 272.02728 272.02728 2.3487386e+08 2.3487386e+08 0.63509679 0.63509679 Loop time of 0.669017 on 1 procs for 1000 steps with 4000 atoms Performance: 129.145 ns/day, 0.186 hours/ns, 1494.730 timesteps/s, 5.979 Matom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36287 | 0.36287 | 0.36287 | 0.0 | 54.24 Neigh | 0.15934 | 0.15934 | 0.15934 | 0.0 | 23.82 Comm | 0.0045582 | 0.0045582 | 0.0045582 | 0.0 | 0.68 Output | 4.747e-05 | 4.747e-05 | 4.747e-05 | 0.0 | 0.01 Modify | 0.13172 | 0.13172 | 0.13172 | 0.0 | 19.69 Other | | 0.01047 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 394 ave 394 max 394 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: 276 ave 276 max 276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276 Ave neighs/atom = 0.069 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 273.127630721677, Press = 41.5652382455699 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 133 133 133 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 : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14450.398 -14450.398 -14591.012 -14591.012 272.02728 272.02728 2.3487386e+08 2.3487386e+08 0.63509679 0.63509679 36000 -14449.476 -14449.476 -14590.995 -14590.995 273.77778 273.77778 2.7268801e+08 2.7268801e+08 0.54858933 0.54858933 Loop time of 0.744673 on 1 procs for 1000 steps with 4000 atoms Performance: 116.024 ns/day, 0.207 hours/ns, 1342.871 timesteps/s, 5.371 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37193 | 0.37193 | 0.37193 | 0.0 | 49.94 Neigh | 0.21946 | 0.21946 | 0.21946 | 0.0 | 29.47 Comm | 0.0047744 | 0.0047744 | 0.0047744 | 0.0 | 0.64 Output | 5.6256e-05 | 5.6256e-05 | 5.6256e-05 | 0.0 | 0.01 Modify | 0.13705 | 0.13705 | 0.13705 | 0.0 | 18.40 Other | | 0.01141 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 370 ave 370 max 370 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: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238 Ave neighs/atom = 0.0595 Neighbor list builds = 55 Dangerous builds = 0 ERROR: System volume 272688013.843052 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:00:30 n. Total wall time: 0:00:30