LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9636690176 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: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_020840179467_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.964 43665.964 3959.4516 3959.4516 1000 -17459.468 -17459.468 -17631.709 -17631.709 333.21198 333.21198 44169.607 44169.607 4394.9031 4394.9031 Loop time of 424.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.054 hours/ns, 2.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.11 | 424.11 | 424.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 0.03 Output | 0.00023998 | 0.00023998 | 0.00023998 | 0.0 | 0.00 Modify | 0.6482 | 0.6482 | 0.6482 | 0.0 | 0.15 Other | | 0.09754 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.468 -17459.468 -17631.709 -17631.709 333.21198 333.21198 44169.607 44169.607 4394.9031 4394.9031 2000 -17471.955 -17471.955 -17638.696 -17638.696 322.57165 322.57165 44232.895 44232.895 -1403.5623 -1403.5623 Loop time of 516.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.346 hours/ns, 1.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.97 | 514.97 | 514.97 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.03 Output | 0.00029656 | 0.00029656 | 0.00029656 | 0.0 | 0.00 Modify | 0.80979 | 0.80979 | 0.80979 | 0.0 | 0.16 Other | | 0.1073 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364432 ave 364432 max 364432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364432 Ave neighs/atom = 91.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17471.955 -17471.955 -17638.696 -17638.696 322.57165 322.57165 44232.895 44232.895 -1403.5623 -1403.5623 3000 -17475.455 -17475.455 -17635.607 -17635.607 309.82538 309.82538 44200.262 44200.262 1311.957 1311.957 Loop time of 508.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.348 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.79 | 507.79 | 507.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 0.03 Output | 0.00023757 | 0.00023757 | 0.00023757 | 0.0 | 0.00 Modify | 0.79255 | 0.79255 | 0.79255 | 0.0 | 0.16 Other | | 0.1065 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362678 ave 362678 max 362678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362678 Ave neighs/atom = 90.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17496.641 -17496.641 -17645.614 -17645.614 288.19846 288.19846 44186.725 44186.725 -100.15642 -100.15642 4000 -17492.425 -17492.425 -17646.362 -17646.362 297.8022 297.8022 44185.307 44185.307 50.790462 50.790462 Loop time of 482.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.999 hours/ns, 2.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.42 | 481.42 | 481.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.03 Output | 0.00026093 | 0.00026093 | 0.00026093 | 0.0 | 0.00 Modify | 0.72183 | 0.72183 | 0.72183 | 0.0 | 0.15 Other | | 0.1014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362834 ave 362834 max 362834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362834 Ave neighs/atom = 90.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.425 -17492.425 -17646.362 -17646.362 297.8022 297.8022 44185.307 44185.307 50.790462 50.790462 5000 -17494.964 -17494.964 -17643.939 -17643.939 288.20314 288.20314 44224.979 44224.979 -2368.9154 -2368.9154 Loop time of 473.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.610 hours/ns, 2.111 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.83 | 472.83 | 472.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.03 Output | 0.00031283 | 0.00031283 | 0.00031283 | 0.0 | 0.00 Modify | 0.7188 | 0.7188 | 0.7188 | 0.0 | 0.15 Other | | 0.09983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363032 ave 363032 max 363032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363032 Ave neighs/atom = 90.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.498579732151, Press = 291.998206552785 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17494.964 -17494.964 -17643.939 -17643.939 288.20314 288.20314 44224.979 44224.979 -2368.9154 -2368.9154 6000 -17490.527 -17490.527 -17641.585 -17641.585 292.23173 292.23173 44201.739 44201.739 -204.1205 -204.1205 Loop time of 492.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 136.785 hours/ns, 2.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.38 | 491.38 | 491.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.03 Output | 0.00019664 | 0.00019664 | 0.00019664 | 0.0 | 0.00 Modify | 0.78842 | 0.78842 | 0.78842 | 0.0 | 0.16 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362102 ave 362102 max 362102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362102 Ave neighs/atom = 90.5255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955118035418, Press = 78.5961104350746 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.527 -17490.527 -17641.585 -17641.585 292.23173 292.23173 44201.739 44201.739 -204.1205 -204.1205 7000 -17496.27 -17496.27 -17645.653 -17645.653 288.99107 288.99107 44187.521 44187.521 -82.945429 -82.945429 Loop time of 495.671 on 1 pfor 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.982 hours/ns, 1.999 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.26 | 499.26 | 499.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.03 Output | 0.00022808 | 0.00022808 | 0.00022808 | 0.0 | 0.00 Modify | 0.81318 | 0.81318 | 0.81318 | 0.0 | 0.16 Other | | 0.1042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364438 ave 364438 max 364438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364438 Ave neighs/atom = 91.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313505723727, Press = 42.9759571613408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17474.494 -17474.494 -17633.635 -17633.635 307.86889 307.86889 44203.149 44203.149 1541.1664 1541.1664 8000 -17466.96 -17466.96 -17632.104 -17632.104 319.48273 319.48273 44230.932 44230.932 112.25569 112.25569 Loop time of 488.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.701 hours/ns, 2.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.5 | 487.5 | 487.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.03 Output | 0.00022943 | 0.00022943 | 0.00022943 | 0.0 | 0.00 Modify | 0.7699 | 0.7699 | 0.7699 | 0.0 | 0.16 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363462 ave 363462 max 363462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363462 Ave neighs/atom = 90.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187359022287, Press = 5.90468472360798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17466.96 -17466.96 -17632.104 -17632.104 319.48273 319.48273 44230.932 44230.932 112.25569 112.25569 9000 -17470.237 -17470.237 -17633.323 -17633.323 315.5006 315.5006 44279.139 44279.139 -3584.7885 -3584.7885 Loop time of 496.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.947 hours/ns, 2.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.55 | 495.55 | 495.55 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 0.03 Output | 0.00019079 | 0.00019079 | 0.00019079 | 0.0 | 0.00 Modify | 0.79611 | 0.79611 | 0.79611 | 0.0 | 0.16 Other | | 0.1039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363636 ave 363636 max 363636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363636 Ave neighs/atom = 90.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463450913678, Press = 27.6222857359797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17470.237 -17470.237 -17633.323 -17633.323 315.5006 315.5006 44279.139 44279.139 -3584.7885 -3584.7885 10000 -17474.762 -17474.762 -17635.376 -17635.376 310.7176 310.7176 44178.067 44178.067 3046.1263 3046.1263 Loop time of 475.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.173 hours/ns, 2.102 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.83 | 474.83 | 474.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.03 Output | 0.00019301 | 0.00019301 | 0.00019301 | 0.0 | 0.00 Modify | 0.74079 | 0.74079 | 0.74079 | 0.0 | 0.16 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363242 ave 363242 max 363242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363242 Ave neighs/atom = 90.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.367230379834, Press = 0.353007510310933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.762 -17474.762 -17635.376 -17635.376 310.7176 310.7176 44178.067 44178.067 3046.1263 3046.1263 11000 -17475.795 -17475.795 -17634.484 -17634.484 306.99463 306.99463 44229.364 44229.364 -482.09224 -482.09224 Loop time of 507.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.049 hours/ns, 1.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.69 | 506.69 | 506.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.03 Output | 0.00025706 | 0.00025706 | 0.00025706 | 0.0 | 0.00 Modify | 0.82151 | 0.82151 | 0.82151 | 0.0 | 0.16 Other | | 0.1074 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364456 ave 364456 max 364456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364456 Ave neighs/atom = 91.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08817790492, Press = 4.32308170753075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17475.795 -17475.795 -17634.484 -17634.484 306.99463 306.99463 44229.364 44229.364 -482.09224 -482.09224 12000 -17472.923 -17472.923 -17634.713 -17634.713 312.99281 312.99281 44237.491 44237.491 -918.06095 -918.06095 Loop time of 486.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.116 hours/ns, 2.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.4 | 485.4 | 485.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.03 Output | 0.00019109 | 0.00019109 | 0.00019109 | 0.0 | 0.00 Modify | 0.76281 | 0.76281 | 0.76281 | 0.0 | 0.16 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363774 ave 363774 max 363774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363774 Ave neighs/atom = 90.9435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082547598509, Press = 8.85737382653616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17472.923 -17472.923 -17634.713 -17634.713 312.99281 312.99281 44237.491 44237.491 -918.06095 -918.06095 13000 -17468.939 -17468.939 -17633.024 -17633.024 317.43294 317.43294 44242.52 44242.52 -850.54842 -850.54842 Loop time of 467.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.972 hours/ns, 2.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.93 | 466.93 | 466.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.03 Output | 0.00020713 | 0.00020713 | 0.00020713 | 0.0 | 0.00 Modify | 0.71679 | 0.71679 | 0.71679 | 0.0 | 0.15 Other | | 0.09758 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363830 ave 363830 max 363830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363830 Ave neighs/atom = 90.9575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391590708848, Press = 3.05380819793924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.939 -17468.939 -17633.024 -17633.024 317.43294 317.43294 44242.52 44242.52 -850.54842 -850.54842 14000 -17475.274 -17475.274 -17634.426 -17634.426 307.88901 307.88901 44199.532 44199.532 1652.1546 1652.1546 Loop time of 517.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.732 hours/ns, 1.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.32 | 516.32 | 516.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.03 Output | 0.00026507 | 0.00026507 | 0.00026507 | 0.0 | 0.00 Modify | 0.84354 | 0.84354 | 0.84354 | 0.0 | 0.16 Other | | 0.1078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363706 ave 363706 max 363706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363706 Ave neighs/atom = 90.9265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365474292, Press = 13.9461627607689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.274 -17475.274 -17634.426 -17634.426 307.88901 307.88901 44199.532 44199.532 1652.1546 1652.1546 15000 -17470.304 -17470.304 -17633.634 -17633.634 315.97199 315.97199 44227.081 44227.081 24.367755 24.367755 Loop time of 482.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.149 hours/ns, 2.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.93 | 481.93 | 481.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.03 Output | 0.00019028 | 0.00019028 | 0.00019028 | 0.0 | 0.00 Modify | 0.75608 | 0.75608 | 0.75608 | 0.0 | 0.16 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364052 ave 364052 max 364052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364052 Ave neighs/atom = 91.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349559626922, Press = -1.77915249506228 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17470.304 -17470.304 -17633.634 -17633.634 315.97199 315.97199 44227.081 44227.081 24.367755 24.367755 16000 -17471.807 -17471.807 -17632.991 -17632.991 311.82082 311.82082 44245.447 44245.447 -1174.5955 -1174.5955 Loop time of 462.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.609 hours/ns, 2.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.03 | 462.03 | 462.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.03 Output | 0.00019163 | 0.00019163 | 0.00019163 | 0.0 | 0.00 Modify | 0.71392 | 0.71392 | 0.71392 | 0.0 | 0.15 Other | | 0.09811 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363526 ave 363526 max 363526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363526 Ave neighs/atom = 90.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.223206140184, Press = 4.04723395661958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17471.807 -17471.807 -17632.991 -17632.991 311.82082 311.82082 44245.447 44245.447 -1174.5955 -1174.5955 17000 -17469.825 -17469.825 -17632.17 -17632.17 314.068 314.068 44195.348 44195.348 2377.7309 2377.7309 Loop time of 445.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.858 hours/ns, 2.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.98 | 444.98 | 444.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.03 Output | 0.00023599 | 0.00023599 | 0.00023599 | 0.0 | 0.00 Modify | 0.6725 | 0.6725 | 0.6725 | 0.0 | 0.15 Other | | 0.09413 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364906 ave 364906 max 364906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364906 Ave neighs/atom = 91.2265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976756187326, Press = 1.86344158951731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.32 -17451.32 -17624.918 -17624.918 335.83727 335.83727 44233.583 44233.583 1652.4564 1652.4564 18000 -17451.091 -17451.091 -17625.052 -17625.052 336.53982 336.53982 44273.445 44273.445 -1196.6424 -1196.6424 Loop time of 477.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.776 hours/ns, 2.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.99 | 476.99 | 476.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.03 Output | 0.00026261 | 0.00026261 | 0.00026261 | 0.0 | 0.00 Modify | 0.74896 | 0.74896 | 0.74896 | 0.0 | 0.16 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364574 ave 364574 max 364574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364574 Ave neighs/atom = 91.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91263486229, Press = -0.98470327872989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.091 -17451.091 -17625.052 -17625.052 336.53982 336.53982 44273.445 44273.445 -1196.6424 -1196.6424 19000 -17454.526 -17454.526 -17624.505 -17624.505 328.8363 328.8363 44254.897 44254.897 151.11425 151.11425 Loop time of 450.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.033 hours/ns, 2.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.18 | 449.18 | 449.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.03 Output | 0.00019343 | 0.00019343 | 0.00019343 | 0.0 | 0.00 Modify | 0.68859 | 0.68859 | 0.68859 | 0.0 | 0.15 Other | | 0.09882 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363752 ave 363752 max 363752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363752 Ave neighs/atom = 90.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902386923232, Press = 0.511839698438952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.526 -17454.526 -17624.505 -17624.505 328.8363 328.8363 44254.897 44254.897 151.11425 151.11425 20000 -17450.678 -17450.678 -17622.478 -17622.478 332.35822 332.35822 44280.82 44280.82 -1159.934 -1159.934 Loop time of 491.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.394 hours/ns, 2.037 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.98 | 489.98 | 489.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.03 Output | 0.00023984 | 0.00023984 | 0.00023984 | 0.0 | 0.00 Modify | 0.77618 | 0.77618 | 0.77618 | 0.0 | 0.16 Other | | 0.1025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364104 ave 364104 max 364104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364104 Ave neighs/atom = 91.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022237664432, Press = -4.40346457300896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 allocatin (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17477.49 -17477.49 -17635.938 -17635.938 306.52691 306.52691 44173.481 44173.481 3138.923 3138.923 21000 -17474.263 -17474.263 -17635.724 -17635.724 312.35738 312.35738 44217.436 44217.436 159.84885 159.84885 Loop time of 509.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.491 hours/ns, 1.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.28 | 508.28 | 508.28 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.03 Output | 0.00019347 | 0.00019347 | 0.00019347 | 0.0 | 0.00 Modify | 0.82387 | 0.82387 | 0.82387 | 0.0 | 0.16 Other | | 0.107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363984 ave 363984 max 363984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363984 Ave neighs/atom = 90.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132036552852, Press = 2.07561613631032 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17474.263 -17474.263 -17635.724 -17635.724 312.35738 312.35738 44217.436 44217.436 159.84885 159.84885 22000 -17472.315 -17472.315 -17634.742 -17634.742 314.22432 314.22432 44274.272 44274.272 -3485.2428 -3485.2428 Loop time of 488.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.771 hours/ns, 2.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.74 | 487.74 | 487.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.03 Output | 0.00019011 | 0.00019011 | 0.00019011 | 0.0 | 0.00 Modify | 0.77476 | 0.77476 | 0.77476 | 0.0 | 0.16 Other | | 0.1034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363404 ave 363404 max 363404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363404 Ave neighs/atom = 90.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212349194175, Press = 1.71956177424445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17472.315 -17472.315 -17634.742 -17634.742 314.22432 314.22432 44274.272 44274.272 -3485.2428 -3485.2428 23000 -17470.145 -17470.145 -17633.95 -17633.95 316.89173 316.89173 44210.797 44210.797 1151.0859 1151.0859 Loop time of 445.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.821 hours/ns, 2.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.84 | 444.84 | 444.84 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.03 Output | 0.00019456 | 0.00019456 | 0.00019456 | 0.0 | 0.00 Modify | 0.67435 | 0.67435 | 0.67435 | 0.0 | 0.15 Other | | 0.09349 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362142 ave 362142 max 362142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362142 Ave neighs/atom = 90.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255836938768, Press = 6.93527889320059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.145 -17470.145 -17633.95 -17633.95 316.89173 316.89173 44210.797 44210.797 1151.0859 1151.0859 24000 -17476.504 -17476.504 -17637.201 -17637.201 310.87892 310.87892 44219.275 44219.275 -177.17981 -177.17981 Loop time of 474.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.838 hours/ns, 2.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.62 | 473.62 | 473.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | | 0.03 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.78109 | 0.78109 | 0.78109 | 0.0 | 0.16 Other | | 0.1024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364506 ave 364506 max 364506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364506 Ave neighs/atom = 91.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82881398827, Press = 4.03920084757153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17451.548 -17451.548 -17622.806 -17622.806 331.3098 331.3098 44252.147 44252.147 620.97506 620.97506 25000 -17456.09 -17456.09 -17625.724 -17625.724 328.1674 328.1674 44315.106 44315.106 -4120.516 -4120.516 Loop time of 462.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.425 hours/ns, 2.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.37 | 461.37 | 461.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.03 Output | 0.00023547 | 0.00023547 | 0.00023547 | 0.0 | 0.00 Modify | 0.71391 | 0.71391 | 0.71391 | 0.0 | 0.15 Other | | 0.09844 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364608 ave 364608 max 364608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364608 Ave neighs/atom = 91.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725457756522, Press = 0.163520652196228 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17456.09 -17456.09 -17625.724 -17625.724 328.1674 328.1674 44315.106 44315.106 -4120.516 -4120.516 26000 -17457.667 -17457.667 -17624.437 -17624.437 322.62921 322.62921 44209.606 44209.606 3203.5156 3203.5156 Loop time of 500.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.130 hours/ns, 1.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.79 | 499.79 | 499.79 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.03 Output | 0.00019615 | 0.00019615 | 0.00019615 | 0.0 | 0.00 Modify | 0.81285 | 0.81285 | 0.81285 | 0.0 | 0.16 Other | | 0.1057 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363134 ave 363134 max 363134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363134 Ave neighs/atom = 90.7835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733217879349, Press = 0.500189238315192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17457.667 -17457.667 -17624.437 -17624.437 322.62921 322.62921 44209.606 44209.606 3203.5156 3203.5156 27000 -17449.497 -17449.497 -17623.009 -17623.009 335.67074 335.67074 44304.849 44304.849 -2751.2098 -2751.2098 Loop time of 509.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.544 hours/ns, 1.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.47 | 508.47 | 508.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16026 | 0.16026 | 0.16026 | 0.0 | 0.03 Output | 0.00019462 | 0.00019462 | 0.00019462 | 0.0 | 0.00 Modify | 0.82215 | 0.82215 | 0.82215 | 0.0 | 0.16 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364838 ave 364838 max 364838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364838 Ave neighs/atom = 91.2095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741807311914, Press = 1.51029357818049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17449.497 -17449.497 -17623.009 -17623.009 335.67074 335.67074 44304.849 44304.849 -2751.2098 -2751.2098 28000 -17449.546 -17449.546 -17619.975 -17619.975 329.70679 329.70679 44286.501 44286.501 -1090.5311 -1090.5311 Loop time of 500.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.937 hours/ns, 1.999 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.1 | 499.1 | 499.1 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15914 | 0.15914 | 0.15914 | 0.0 | 0.03 Output | 0.00023397 | 0.00023397 | 0.00023397 | 0.0 | 0.00 Modify | 0.80856 | 0.80856 | 0.80856 | 0.0 | 0.16 Other | | 0.1041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363412 ave 363412 max 363412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363412 Ave neighs/atom = 90.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79606956779, Press = -1.24642714746477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17449.546 -17449.546 -17619.975 -17619.975 329.70679 329.70679 44286.501 44286.501 -1090.5311 -1090.5311 29000 -17453.654 -17453.654 -17620.982 -17620.982 323.70662 323.70662 44243.971 44243.971 1468.4681 1468.4681 Loop time of 478.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.946 hours/ns, 2.089 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.6 | 477.6 | 477.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.03 Output | 0.00019419 | 0.00019419 | 0.00019419 | 0.0 | 0.00 Modify | 0.75316 | 0.75316 | 0.75316 | 0.0 | 0.16 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363892 ave 363892 max 363892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363892 Ave neighs/atom = 90.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897304547799, Press = 0.971891786554248 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17453.654 -17453.654 -17620.982 -17620.982 323.70662 323.70662 44243.971 44243.971 1468.4681 1468.4681 30000 -17446.177 -17446.177 -17621.711 -17621.711 339.58139 339.58139 44294.714 44294.714 -1953.9862 -1953.9862 Loop time of 454.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.311 hours/ns, 2.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.78 | 453.78 | 453.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.03 Output | 0.00023957 | 0.00023957 | 0.00023957 | 0.0 | 0.00 Modify | 0.70002 | 0.70002 | 0.70002 | 0.0 | 0.15 Other | | 0.09587 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 364898 ave 364898 max 364898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364898 Ave neighs/atom = 91.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956895554666, Press = 0.346987780497639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17446.177 -17446.177 -17621.711 -17621.711 339.58139 339.58139 44294.714 44294.714 -1953.9862 -1953.9862 31000 -17455.655 -17455.655 -17627.125 -17627.125 331.72024 331.72024 44202.635 44202.635 3179.1284 3179.1284 Loop time of 462.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.600 hours/ns, 2.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.74 | 460.74 | 460.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.03 Output | 0.00026533 | 0.00026533 | 0.00026533 | 0.0 | 0.00 Modify | 0.70592 | 0.70592 | 0.70592 | 0.0 | 0.15 Other | | 0.09856 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363138 ave 363138 max 363138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363138 Ave neighs/atom = 90.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201087002166, Press = -0.42057402028571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17493.854 -17493.854 -17646.457 -17646.457 295.22065 295.22065 44190.042 44190.042 -381.18658 -381.18658 32000 -17495.647 -17495.647 -17647.096 -17647.096 292.98755 292.98755 44203.365 44203.365 -1368.2103 -1368.2103 Loop time of 448.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.486 hours/ns, 2.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.23 | 447.23 | 447.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 0.03 Output | 0.00019269 | 0.00019269 | 0.00019269 | 0.0 | 0.00 Modify | 0.67899 | 0.67899 | 0.67899 | 0.0 | 0.15 Other | | 0.09583 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 361914 ave 361914 max 361914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361914 Ave neighs/atom = 90.4785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.263897938812, Press = 0.28087706303139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17495.647 -17495.647 -17647.096 -17647.096 292.98755 292.98755 44203.365 44203.365 -1368.2103 -1368.2103 33000 -17492.102 -17492.102 -17645.449 -17645.449 296.65909 296.65909 44220.711 44220.711 -2091.2139 -2091.2139 Loop time of 448.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.557 hours/ns, 2.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.48 | 447.48 | 447.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.03 Output | 0.00026973 | 0.00026973 | 0.00026973 | 0.0 | 0.00 Modify | 0.68106 | 0.68106 | 0.68106 | 0.0 | 0.15 Other | | 0.09615 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 361770 ave 361770 max 361770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361770 Ave neighs/atom = 90.4425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23312432634, Press = 2.06434843584435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17492.102 -17492.102 -17645.449 -17645.449 296.65909 296.65909 44220.711 44220.711 -2091.2139 -2091.2139 34000 -17495.355 -17495.355 -17648.126 -17648.126 295.54681 295.54681 44222.124 44222.124 -2872.1372 -2872.1372 Loop time of 450.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.171 hours/ns, 2.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.69 | 449.69 | 449.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14378 | 0.14378 | 0.14378 | 0.0 | 0.03 Output | 0.00022381 | 0.00022381 | 0.00022381 | 0.0 | 0.00 Modify | 0.6828 | 0.6828 | 0.6828 | 0.0 | 0.15 Other | | 0.09659 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362110 ave 362110 max 362110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362110 Ave neighs/atom = 90.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177448328144, Press = 4.63360702730219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17495.355 -17495.355 -17648.126 -17648.126 295.54681 295.54681 44222.124 44222.124 -2872.1372 -2872.1372 35000 -17493.906 -17493.906 -17644.648 -17644.648 291.61913 291.61913 44187.765 44187.765 228.48425 228.48425 Loop time of 450.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.239 hours/ns, 2.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.94 | 449.94 | 449.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14489 | 0.14489 | 0.14489 | 0.0 | 0.03 Output | 0.00023926 | 0.00023926 | 0.00023926 | 0.0 | 0.00 Modify | 0.6832 | 0.6832 | 0.6832 | 0.0 | 0.15 Other | | 0.09674 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 361618 ave 361618 max 361618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361618 Ave neighs/atom = 90.4045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229823463969, Press = 3.21092177352697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17493.906 -17493.906 -17644.648 -17644.648 291.61913 291.61913 44187.765 44187.765 228.48425 228.48425 36000 -17489.54 -17489.54 -17642.162 -17642.162 295.25862 295.25862 44167.374 44167.374 1985.4738 1985.4738 Loop time of 450.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.093 hours/ns, 2.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.41 | 449.41 | 449.41 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.03 Output | 0.00019464 | 0.00019464 | 0.00019464 | 0.0 | 0.00 Modify | 0.68278 | 0.68278 | 0.68278 | 0.0 | 0.15 Other | | 0.09583 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362172 ave 362172 max 362172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362172 Ave neighs/atom = 90.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.261065778907, Press = 2.84376351633533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17489.54 -17489.54 -17642.162 -17642.162 295.25862 295.25862 44167.374 44167.374 1985.4738 1985.4738 37000 -17497.984 -17497.984 -17646.527 -17646.527 287.36691 287.36691 44148.194 44148.194 2381.8442 2381.8442 Loop time of 450.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.189 hours/ns, 2.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.76 | 449.76 | 449.76 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.03 Output | 0.00018341 | 0.00018341 | 0.00018341 | 0.0 | 0.00 Modify | 0.68152 | 0.68152 | 0.68152 | 0.0 | 0.15 Other | | 0.09701 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363320 ave 363320 max 363320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363320 Ave neighs/atom = 90.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270300815056, Press = 2.54907763867793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17497.984 -17497.984 -17646.527 -17646.527 287.36691 287.36691 44148.194 44148.194 2381.8442 2381.8442 38000 -17492.318 -17492.318 -17644.269 -17644.269 293.96041 293.96041 44182.839 44182.839 536.95623 536.95623 Loop time of 449.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.753 hours/ns, 2.227 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.19 | 448.19 | 448.19 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.03 Output | 0.00052534 | 0.00052534 | 0.00052534 | 0.0 | 0.00 Modify | 0.68039 | 0.68039 | 0.68039 | 0.0 | 0.15 Other | | 0.09672 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 363408 ave 363408 max 363408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363408 Ave neighs/atom = 90.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265089499472, Press = 1.42829831102988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17492.318 -17492.318 -17644.269 -17644.269 293.96041 293.96041 44182.839 44182.839 536.95623 536.95623 39000 -17493.303 -17493.303 -17646.666 -17646.666 296.69015 296.69015 44174.981 44174.981 679.41832 679.41832 Loop time of 446.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.922 hours/ns, 2.242 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.2 | 445.2 | 445.2 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.03 Output | 0.0001809 | 0.0001809 | 0.0001809 | 0.0 | 0.00 Modify | 0.67505 | 0.67505 | 0.67505 | 0.0 | 0.15 Other | | 0.09678 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362904 ave 362904 max 362904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362904 Ave neighs/atom = 90.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.211873241802, Press = -0.245768140470561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17493.303 -17493.303 -17646.666 -17646.666 296.69015 296.69015 44174.981 44174.981 679.41832 679.41832 40000 -17496.524 -17496.524 -17645.716 -17645.716 288.62346 288.62346 44203.26 44203.26 -1303.852 -1303.852 Loop time of 436.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.186 hours/ns, 2.292 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.37 | 435.37 | 435.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13754 | 0.13754 | 0.13754 | 0.0 | 0.03 Output | 0.00019085 | 0.00019085 | 0.00019085 | 0.0 | 0.00 Modify | 0.66585 | 0.66585 | 0.66585 | 0.0 | 0.15 Other | | 0.09736 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 362524 ave 362524 max 362524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362524 Ave neighs/atom = 90.631 Neighbor list builds = 0 Dangerous builds = 0 44187.497866779 LAMMPS calculation completed