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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6294254851 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_694335101831_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9577 3664.9577 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 Loop time of 373.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.850 hours/ns, 2.675 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 | 372.93 | 372.93 | 372.93 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.04 Output | 0.00024336 | 0.00024336 | 0.00024336 | 0.0 | 0.00 Modify | 0.67575 | 0.67575 | 0.67575 | 0.0 | 0.18 Other | | 0.09821 | | | 0.03 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 Loop time of 347.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.542 hours/ns, 2.877 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 | 346.6 | 346.6 | 346.6 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.04 Output | 0.00028454 | 0.00028454 | 0.00028454 | 0.0 | 0.00 Modify | 0.69814 | 0.69814 | 0.69814 | 0.0 | 0.20 Other | | 0.101 | | | 0.03 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: 438872 ave 438872 max 438872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438872 Ave neighs/atom = 109.718 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 Loop time of 351.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.644 hours/ns, 2.845 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 | 350.56 | 350.56 | 350.56 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.04 Output | 0.00023263 | 0.00023263 | 0.00023263 | 0.0 | 0.00 Modify | 0.70626 | 0.70626 | 0.70626 | 0.0 | 0.20 Other | | 0.1014 | | | 0.03 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: 439518 ave 439518 max 439518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439518 Ave neighs/atom = 109.8795 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 Loop time of 350.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.325 hours/ns, 2.854 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 | 349.41 | 349.41 | 349.41 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.04 Output | 0.00028109 | 0.00028109 | 0.00028109 | 0.0 | 0.00 Modify | 0.70385 | 0.70385 | 0.70385 | 0.0 | 0.20 Other | | 0.1008 | | | 0.03 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: 441022 ave 441022 max 441022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441022 Ave neighs/atom = 110.2555 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 Loop time of 349.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.164 hours/ns, 2.859 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 | 348.83 | 348.83 | 348.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.04 Output | 0.00019414 | 0.00019414 | 0.00019414 | 0.0 | 0.00 Modify | 0.70465 | 0.70465 | 0.70465 | 0.0 | 0.20 Other | | 0.1018 | | | 0.03 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: 439254 ave 439254 max 439254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439254 Ave neighs/atom = 109.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886415525255, Press = -328.473816265804 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 Loop time of 350.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.223 hours/ns, 2.857 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 | 349.02 | 349.02 | 349.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.04 Output | 0.00018911 | 0.00018911 | 0.00018911 | 0.0 | 0.00 Modify | 0.72938 | 0.72938 | 0.72938 | 0.0 | 0.21 Other | | 0.1002 | | | 0.03 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: 440820 ave 440820 max 440820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440820 Ave neighs/atom = 110.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081553713, Press = -5.77662458784149 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 Loop time of 347.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.546 hours/ns, 2.877 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 | 346.6 | 346.6 | 346.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.04 Output | 0.00018995 | 0.00018995 | 0.00018995 | 0.0 | 0.00 Modify | 0.71345 | 0.71345 | 0.71345 | 0.0 | 0.21 Other | | 0.09867 | | | 0.03 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: 441252 ave 441252 max 441252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441252 Ave neighs/atom = 110.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919461787046, Press = 6.33443142897429 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 Loop time of 350.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.361 hours/ns, 2.853 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 | 349.51 | 349.51 | 349.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.04 Output | 0.00024077 | 0.00024077 | 0.00024077 | 0.0 | 0.00 Modify | 0.73236 | 0.73236 | 0.73236 | 0.0 | 0.21 Other | | 0.1018 | | | 0.03 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: 439710 ave 439710 max 439710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439710 Ave neighs/atom = 109.9275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08159463443, Press = -29.1114097644123 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 Loop time of 350.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.410 hours/ns, 2.852 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 | 349.69 | 349.69 | 349.69 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.04 Output | 0.0001901 | 0.0001901 | 0.0001901 | 0.0 | 0.00 Modify | 0.72919 | 0.72919 | 0.72919 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 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: 438798 ave 438798 max 438798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438798 Ave neighs/atom = 109.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445855528384, Press = -2.21842419253158 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 Loop time of 352.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.782 hours/ns, 2.841 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 | 351.03 | 351.03 | 351.03 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.04 Output | 0.00018778 | 0.00018778 | 0.00018778 | 0.0 | 0.00 Modify | 0.73353 | 0.73353 | 0.73353 | 0.0 | 0.21 Other | | 0.1007 | | | 0.03 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: 442720 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656547844443, Press = 1.4351850397404 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 Loop time of 352.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.036 hours/ns, 2.833 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 | 351.94 | 351.94 | 351.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.04 Output | 0.00019108 | 0.00019108 | 0.00019108 | 0.0 | 0.00 Modify | 0.73571 | 0.73571 | 0.73571 | 0.0 | 0.21 Other | | 0.1016 | | | 0.03 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: 440382 ave 440382 max 440382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440382 Ave neighs/atom = 110.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703433767076, Press = -4.67224659852037 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93759 524.93759 Loop time of 356.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.891 hours/ns, 2.809 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 | 354.99 | 354.99 | 354.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.04 Output | 0.00018827 | 0.00018827 | 0.00018827 | 0.0 | 0.00 Modify | 0.75634 | 0.75634 | 0.75634 | 0.0 | 0.21 Other | | 0.1023 | | | 0.03 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: 439726 ave 439726 max 439726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439726 Ave neighs/atom = 109.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382124324052, Press = -4.99843560480095 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93759 524.93759 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010078 40.010078 Loop time of 355.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.645 hours/ns, 2.816 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 | 354.12 | 354.12 | 354.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.04 Output | 0.00019233 | 0.00019233 | 0.00019233 | 0.0 | 0.00 Modify | 0.74259 | 0.74259 | 0.74259 | 0.0 | 0.21 Other | | 0.1026 | | | 0.03 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: 441046 ave 441046 max 441046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441046 Ave neighs/atom = 110.2615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374897035328, Press = 1.02737273935302 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010078 40.010078 14000 -13835.672 -13835.672 -13995.554 -13995.554 309.3022 309.3022 48020.542 48020.542 -1005.1784 -1005.1784 Loop time of 355.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.794 hours/ns, 2.812 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 | 354.65 | 354.65 | 354.65 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.04 Output | 0.00023859 | 0.00023859 | 0.00023859 | 0.0 | 0.00 Modify | 0.74628 | 0.74628 | 0.74628 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 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: 440816 ave 440816 max 440816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440816 Ave neighs/atom = 110.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496570919272, Press = -4.30872429879124 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.672 -13835.672 -13995.554 -13995.554 309.3022 309.3022 48020.542 48020.542 -1005.1784 -1005.1784 15000 -13837.661 -13837.661 -13996.219 -13996.219 306.74162 306.74162 47910.896 47910.896 2039.5545 2039.5545 Loop time of 352.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.954 hours/ns, 2.836 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 | 351.64 | 351.64 | 351.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.04 Output | 0.00018901 | 0.00018901 | 0.00018901 | 0.0 | 0.00 Modify | 0.73763 | 0.73763 | 0.73763 | 0.0 | 0.21 Other | | 0.1016 | | | 0.03 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: 439104 ave 439104 max 439104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439104 Ave neighs/atom = 109.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.574566358675, Press = -5.72340589796951 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.661 -13837.661 -13996.219 -13996.219 306.74162 306.74162 47910.896 47910.896 2039.5545 2039.5545 16000 -13834.947 -13834.947 -13996.89 -13996.89 313.2892 313.2892 47956.478 47956.478 717.95579 717.95579 Loop time of 352.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.942 hours/ns, 2.836 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 | 351.61 | 351.61 | 351.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.04 Output | 0.00019061 | 0.00019061 | 0.00019061 | 0.0 | 0.00 Modify | 0.7293 | 0.7293 | 0.7293 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 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: 442720 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527123754019, Press = 3.28556906957311 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13834.947 -13834.947 -13996.89 -13996.89 313.2892 313.2892 47956.478 47956.478 717.95579 717.95579 17000 -13840.071 -13840.071 -13999.386 -13999.386 308.20562 308.20562 47986.132 47986.132 -563.63286 -563.63286 Loop time of 355.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.650 hours/ns, 2.816 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 | 354.14 | 354.14 | 354.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.04 Output | 0.00018741 | 0.00018741 | 0.00018741 | 0.0 | 0.00 Modify | 0.74219 | 0.74219 | 0.74219 | 0.0 | 0.21 Other | | 0.1018 | | | 0.03 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: 441066 ave 441066 max 441066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441066 Ave neighs/atom = 110.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.645591793253, Press = -2.15307783575925 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13840.071 -13840.071 -13999.386 -13999.386 308.20562 308.20562 47986.132 47986.132 -563.63286 -563.63286 18000 -13835.808 -13835.808 -14000.578 -14000.578 318.75922 318.75922 47960.303 47960.303 155.8418 155.8418 Loop time of 356.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.100 hours/ns, 2.803 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 | 355.75 | 355.75 | 355.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.04 Output | 0.00019439 | 0.00019439 | 0.00019439 | 0.0 | 0.00 Modify | 0.74642 | 0.74642 | 0.74642 | 0.0 | 0.21 Other | | 0.1025 | | | 0.03 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: 440100 ave 440100 max 440100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440100 Ave neighs/atom = 110.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.732954915933, Press = -2.74277994522067 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13835.808 -13835.808 -14000.578 -14000.578 318.75922 318.75922 47960.303 47960.303 155.8418 155.8418 19000 -13840.517 -13840.517 -14001.911 -14001.911 312.22726 312.22726 47952.832 47952.832 164.42607 164.42607 Loop time of 353.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.273 hours/ns, 2.827 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 | 352.79 | 352.79 | 352.79 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.04 Output | 0.00018921 | 0.00018921 | 0.00018921 | 0.0 | 0.00 Modify | 0.73933 | 0.73933 | 0.73933 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 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: 440574 ave 440574 max 440574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440574 Ave neighs/atom = 110.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.731838396136, Press = 0.945997231649182 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13840.517 -13840.517 -14001.911 -14001.911 312.22726 312.22726 47952.832 47952.832 164.42607 164.42607 20000 -13833.484 -13833.484 -13997.282 -13997.282 316.87824 316.87824 48022.919 48022.919 -1277.017 -1277.017 Loop time of 353.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.172 hours/ns, 2.830 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 | 352.42 | 352.42 | 352.42 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.04 Output | 0.00018843 | 0.00018843 | 0.00018843 | 0.0 | 0.00 Modify | 0.74055 | 0.74055 | 0.74055 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 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: 441066 ave 441066 max 441066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441066 Ave neighs/atom = 110.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.649664580811, Press = -1.80300451293298 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.484 -13833.484 -13997.282 -13997.282 316.87824 316.87824 48022.919 48022.919 -1277.017 -1277.017 21000 -13840.248 -13840.248 -13998.452 -13998.452 306.0565 306.0565 47924.908 47924.908 1336.3257 1336.3257 Loop time of 353.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.125 hours/ns, 2.831 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 | 352.25 | 352.25 | 352.25 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.156 | 0.156 | 0.156 | 0.0 | 0.04 Output | 0.00018872 | 0.00018872 | 0.00018872 | 0.0 | 0.00 Modify | 0.74101 | 0.74101 | 0.74101 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 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: 438866 ave 438866 max 438866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438866 Ave neighs/atom = 109.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545984144408, Press = -3.16006104955466 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.248 -13840.248 -13998.452 -13998.452 306.0565 306.0565 47924.908 47924.908 1336.3257 1336.3257 22000 -13833.833 -13833.833 -14001.094 -14001.094 323.57686 323.57686 47929.305 47929.305 1131.0378 1131.0378 Loop time of 351.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.748 hours/ns, 2.842 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 | 350.91 | 350.91 | 350.91 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.04 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.72806 | 0.72806 | 0.72806 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 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: 442062 ave 442062 max 442062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442062 Ave neighs/atom = 110.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539694085695, Press = 4.05190892717294 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.833 -13833.833 -14001.094 -14001.094 323.57686 323.57686 47929.305 47929.305 1131.0378 1131.0378 23000 -13842.89 -13842.89 -14001.618 -14001.618 307.06838 307.06838 48010.819 48010.819 -1501.8643 -1501.8643 Loop time of 351.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.542 hours/ns, 2.848 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 | 350.16 | 350.16 | 350.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.04 Output | 0.00028455 | 0.00028455 | 0.00028455 | 0.0 | 0.00 Modify | 0.73426 | 0.73426 | 0.73426 | 0.0 | 0.21 Other | | 0.1002 | | | 0.03 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: 441758 ave 441758 max 441758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441758 Ave neighs/atom = 110.4395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428469407183, Press = -0.469284104656431 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13842.89 -13842.89 -14001.618 -14001.618 307.06838 307.06838 48010.819 48010.819 -1501.8643 -1501.8643 24000 -13837.868 -13837.868 -13999.386 -13999.386 312.46734 312.46734 47948.204 47948.204 580.3401 580.3401 Loop time of 350.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.396 hours/ns, 2.852 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 | 349.64 | 349.64 | 349.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.04 Output | 0.00018933 | 0.00018933 | 0.00018933 | 0.0 | 0.00 Modify | 0.72748 | 0.72748 | 0.72748 | 0.0 | 0.21 Other | | 0.1005 | | | 0.03 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: 439074 ave 439074 max 439074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439074 Ave neighs/atom = 109.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396038487969, Press = -3.25678228553792 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13837.868 -13837.868 -13999.386 -13999.386 312.46734 312.46734 47948.204 47948.204 580.3401 580.3401 25000 -13839.687 -13839.687 -13998.244 -13998.244 306.73793 306.73793 47928.84 47928.84 1034.8062 1034.8062 Loop time of 348.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.799 hours/ns, 2.870 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 | 347.5 | 347.5 | 347.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.04 Output | 0.00023148 | 0.00023148 | 0.00023148 | 0.0 | 0.00 Modify | 0.72644 | 0.72644 | 0.72644 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 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: 441158 ave 441158 max 441158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441158 Ave neighs/atom = 110.2895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395061520255, Press = 0.572896838098054 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13839.687 -13839.687 -13998.244 -13998.244 306.73793 306.73793 47928.84 47928.84 1034.8062 1034.8062 26000 -13836.537 -13836.537 -13996.368 -13996.368 309.20497 309.20497 48017.317 48017.317 -1117.8792 -1117.8792 Loop time of 347.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.615 hours/ns, 2.875 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 | 346.84 | 346.84 | 346.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.04 Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.00 Modify | 0.7214 | 0.7214 | 0.7214 | 0.0 | 0.21 Other | | 0.1003 | | | 0.03 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: 441894 ave 441894 max 441894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441894 Ave neighs/atom = 110.4735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301100605987, Press = 0.486122436080408 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13836.537 -13836.537 -13996.368 -13996.368 309.20497 309.20497 48017.317 48017.317 -1117.8792 -1117.8792 27000 -13836.622 -13836.622 -13998.997 -13998.997 314.12526 314.12526 47972.623 47972.623 -107.16922 -107.16922 Loop time of 351.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.516 hours/ns, 2.849 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 | 350.07 | 350.07 | 350.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.04 Output | 0.00019088 | 0.00019088 | 0.00019088 | 0.0 | 0.00 Modify | 0.73124 | 0.73124 | 0.73124 | 0.0 | 0.21 Other | | 0.1011 | | | 0.03 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: 439044 ave 439044 max 439044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439044 Ave neighs/atom = 109.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265752001813, Press = -3.64279845335317 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13836.622 -13836.622 -13998.997 -13998.997 314.12526 314.12526 47972.623 47972.623 -107.16922 -107.16922 28000 -13834.948 -13834.948 -14001.113 -14001.113 321.45737 321.45737 47941.366 47941.366 692.74365 692.74365 Loop time of 350.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.471 hours/ns, 2.850 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 | 349.91 | 349.91 | 349.91 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.04 Output | 0.00019057 | 0.00019057 | 0.00019057 | 0.0 | 0.00 Modify | 0.73201 | 0.73201 | 0.73201 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 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: 440512 ave 440512 max 440512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440512 Ave neighs/atom = 110.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260047274323, Press = 0.483951303485172 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13834.948 -13834.948 -14001.113 -14001.113 321.45737 321.45737 47941.366 47941.366 692.74365 692.74365 29000 -13837.723 -13837.723 -14001.94 -14001.94 317.68968 317.68968 47998.8 47998.8 -1038.3762 -1038.3762 Loop time of 351.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.626 hours/ns, 2.845 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 | 350.46 | 350.46 | 350.46 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.04 Output | 0.0001944 | 0.0001944 | 0.0001944 | 0.0 | 0.00 Modify | 0.73439 | 0.73439 | 0.73439 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 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: 441578 ave 441578 max 441578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441578 Ave neighs/atom = 110.3945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284443356202, Press = -0.235656817492821 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13837.723 -13837.723 -14001.94 -14001.94 317.68968 317.68968 47998.8 47998.8 -1038.3762 -1038.3762 30000 -13836.784 -13836.784 -14001.395 -14001.395 318.45199 318.45199 47973.955 47973.955 -393.12384 -393.12384 Loop time of 353.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.081 hours/ns, 2.832 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 | 352.1 | 352.1 | 352.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.04 Output | 0.0001884 | 0.0001884 | 0.0001884 | 0.0 | 0.00 Modify | 0.73909 | 0.73909 | 0.73909 | 0.0 | 0.21 Other | | 0.1023 | | | 0.03 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: 439542 ave 439542 max 439542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439542 Ave neighs/atom = 109.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183643211243, Press = -1.46748729549764 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13836.784 -13836.784 -14001.395 -14001.395 318.45199 318.45199 47973.955 47973.955 -393.12384 -393.12384 31000 -13832.409 -13832.409 -13997.356 -13997.356 319.10171 319.10171 47942.97 47942.97 1026.7454 1026.7454 Loop time of 346.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.333 hours/ns, 2.884 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------------------------------------------------------- Pair | 339.92 | 339.92 | 339.92 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.04 Output | 0.00022973 | 0.00022973 | 0.00022973 | 0.0 | 0.00 Modify | 0.73759 | 0.73759 | 0.73759 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 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: 445040 ave 445040 max 445040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445040 Ave neighs/atom = 111.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442632998933, Press = 0.984992784595329 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13879.935 -13879.935 -14017.459 -14017.459 266.04815 266.04815 47855.672 47855.672 685.50568 685.50568 32000 -13878.966 -13878.966 -14016.677 -14016.677 266.4102 266.4102 47899.183 47899.183 -554.47927 -554.47927 Loop time of 336.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.350 hours/ns, 2.976 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 | 335.09 | 335.09 | 335.09 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.04 Output | 0.00019152 | 0.00019152 | 0.00019152 | 0.0 | 0.00 Modify | 0.7278 | 0.7278 | 0.7278 | 0.0 | 0.22 Other | | 0.09862 | | | 0.03 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: 444672 ave 444672 max 444672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444672 Ave neighs/atom = 111.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44252242871, Press = -0.621439092154511 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.966 -13878.966 -14016.677 -14016.677 266.4102 266.4102 47899.183 47899.183 -554.47927 -554.47927 33000 -13878.291 -13878.291 -14018.842 -14018.842 271.90611 271.90611 47919.19 47919.19 -1182.5023 -1182.5023 Loop time of 338.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.903 hours/ns, 2.958 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 | 337.07 | 337.07 | 337.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.04 Output | 0.0001883 | 0.0001883 | 0.0001883 | 0.0 | 0.00 Modify | 0.73313 | 0.73313 | 0.73313 | 0.0 | 0.22 Other | | 0.09971 | | | 0.03 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: 443170 ave 443170 max 443170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443170 Ave neighs/atom = 110.7925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356253330838, Press = 2.25594315728755 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13878.291 -13878.291 -14018.842 -14018.842 271.90611 271.90611 47919.19 47919.19 -1182.5023 -1182.5023 34000 -13877.34 -13877.34 -14019.773 -14019.773 275.54722 275.54722 47833.613 47833.613 1192.6666 1192.6666 Loop time of 335.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.312 hours/ns, 2.977 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 | 334.95 | 334.95 | 334.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.04 Output | 0.00019591 | 0.00019591 | 0.00019591 | 0.0 | 0.00 Modify | 0.72704 | 0.72704 | 0.72704 | 0.0 | 0.22 Other | | 0.09895 | | | 0.03 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: 442384 ave 442384 max 442384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442384 Ave neighs/atom = 110.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354388385183, Press = 1.95429638612532 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13877.34 -13877.34 -14019.773 -14019.773 275.54722 275.54722 47833.613 47833.613 1192.6666 1192.6666 35000 -13878.826 -13878.826 -14020.564 -14020.564 274.20216 274.20216 47841.228 47841.228 862.68183 862.68183 Loop time of 339.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.215 hours/ns, 2.948 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 | 338.19 | 338.19 | 338.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.04 Output | 0.00019231 | 0.00019231 | 0.00019231 | 0.0 | 0.00 Modify | 0.73294 | 0.73294 | 0.73294 | 0.0 | 0.22 Other | | 0.09882 | | | 0.03 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: 445712 ave 445712 max 445712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445712 Ave neighs/atom = 111.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368714339852, Press = 0.358732021755455 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13878.826 -13878.826 -14020.564 -14020.564 274.20216 274.20216 47841.228 47841.228 862.68183 862.68183 36000 -13878.725 -13878.725 -14017.535 -14017.535 268.53735 268.53735 47889.319 47889.319 -331.19512 -331.19512 Loop time of 338.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.113 hours/ns, 2.952 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 | 337.83 | 337.83 | 337.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.04 Output | 0.00023916 | 0.00023916 | 0.00023916 | 0.0 | 0.00 Modify | 0.73031 | 0.73031 | 0.73031 | 0.0 | 0.22 Other | | 0.09971 | | | 0.03 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: 445472 ave 445472 max 445472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445472 Ave neighs/atom = 111.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379834743178, Press = 0.580102839370186 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13878.725 -13878.725 -14017.535 -14017.535 268.53735 268.53735 47889.319 47889.319 -331.19512 -331.19512 37000 -13874.806 -13874.806 -14016.055 -14016.055 273.2544 273.2544 47898.068 47898.068 -316.88146 -316.88146 Loop time of 339.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.186 hours/ns, 2.949 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 | 338.08 | 338.08 | 338.08 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.04 Output | 0.00019011 | 0.00019011 | 0.00019011 | 0.0 | 0.00 Modify | 0.73639 | 0.73639 | 0.73639 | 0.0 | 0.22 Other | | 0.1 | | | 0.03 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: 443562 ave 443562 max 443562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443562 Ave neighs/atom = 110.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376841756898, Press = 1.43643685691933 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13874.806 -13874.806 -14016.055 -14016.055 273.2544 273.2544 47898.068 47898.068 -316.88146 -316.88146 38000 -13879.622 -13879.622 -14020.258 -14020.258 272.07114 272.07114 47854.309 47854.309 502.49331 502.49331 Loop time of 341.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.746 hours/ns, 2.932 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 | 340.09 | 340.09 | 340.09 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.04 Output | 0.00023304 | 0.00023304 | 0.00023304 | 0.0 | 0.00 Modify | 0.74403 | 0.74403 | 0.74403 | 0.0 | 0.22 Other | | 0.1001 | | | 0.03 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: 443318 ave 443318 max 443318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443318 Ave neighs/atom = 110.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379722598517, Press = 0.978471147051806 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13879.622 -13879.622 -14020.258 -14020.258 272.07114 272.07114 47854.309 47854.309 502.49331 502.49331 39000 -13879.066 -13879.066 -14021.139 -14021.139 274.84897 274.84897 47869.063 47869.063 -109.87953 -109.87953 Loop time of 340.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.567 hours/ns, 2.937 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 | 339.44 | 339.44 | 339.44 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.04 Output | 0.00018932 | 0.00018932 | 0.00018932 | 0.0 | 0.00 Modify | 0.74888 | 0.74888 | 0.74888 | 0.0 | 0.22 Other | | 0.09987 | | | 0.03 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: 445070 ave 445070 max 445070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445070 Ave neighs/atom = 111.2675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377909119867, Press = 0.842540731968307 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13879.066 -13879.066 -14021.139 -14021.139 274.84897 274.84897 47869.063 47869.063 -109.87953 -109.87953 40000 -13873.652 -13873.652 -14018.071 -14018.071 279.38863 279.38863 47885.908 47885.908 -174.75078 -174.75078 Loop time of 338.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.000 hours/ns, 2.955 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 | 337.42 | 337.42 | 337.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.04 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.72747 | 0.72747 | 0.72747 | 0.0 | 0.21 Other | | 0.09952 | | | 0.03 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: 444846 ave 444846 max 444846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444846 Ave neighs/atom = 111.2115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43222417225, Press = 1.05975850397791 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13873.652 -13873.652 -14018.071 -14018.071 279.38863 279.38863 47885.908 47885.908 -174.75078 -174.75078 41000 -13878.587 -13878.587 -14019.278 -14019.278 272.17503 272.17503 47808.855 47808.855 1832.7744 1832.7744 Loop time of 340.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.451 hours/ns, 2.941 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 | 339.04 | 339.04 | 339.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.04 Output | 0.00019313 | 0.00019313 | 0.00019313 | 0.0 | 0.00 Modify | 0.7343 | 0.7343 | 0.7343 | 0.0 | 0.22 Other | | 0.0999 | | | 0.03 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: 443544 ave 443544 max 443544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443544 Ave neighs/atom = 110.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415790744364, Press = 0.854143667052651 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13878.587 -13878.587 -14019.278 -14019.278 272.17503 272.17503 47808.855 47808.855 1832.7744 1832.7744 42000 -13875.001 -13875.001 -14017.42 -14017.42 275.5188 275.5188 47926.981 47926.981 -1341.8059 -1341.8059 Loop time of 341.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.880 hours/ns, 2.928 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 | 340.58 | 340.58 | 340.58 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.04 Output | 0.00019183 | 0.00019183 | 0.00019183 | 0.0 | 0.00 Modify | 0.73335 | 0.73335 | 0.73335 | 0.0 | 0.21 Other | | 0.09939 | | | 0.03 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: 446534 ave 446534 max 446534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446534 Ave neighs/atom = 111.6335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400815652509, Press = -1.24612456786541 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13875.001 -13875.001 -14017.42 -14017.42 275.5188 275.5188 47926.981 47926.981 -1341.8059 -1341.8059 43000 -13878.307 -13878.307 -14019.465 -14019.465 273.08071 273.08071 47915.933 47915.933 -1210.2345 -1210.2345 Loop time of 340.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.642 hours/ns, 2.935 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 | 339.72 | 339.72 | 339.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.04 Output | 0.00023012 | 0.00023012 | 0.00023012 | 0.0 | 0.00 Modify | 0.74017 | 0.74017 | 0.74017 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 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: 442344 ave 442344 max 442344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442344 Ave neighs/atom = 110.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394552400884, Press = 1.34166997410076 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13878.307 -13878.307 -14019.465 -14019.465 273.08071 273.08071 47915.933 47915.933 -1210.2345 -1210.2345 44000 -13869.947 -13869.947 -14013.606 -14013.606 277.91772 277.91772 47858.367 47858.367 1133.572 1133.572 Loop time of 338.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.017 hours/ns, 2.955 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 | 337.47 | 337.47 | 337.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.04 Output | 0.00020837 | 0.00020837 | 0.00020837 | 0.0 | 0.00 Modify | 0.73596 | 0.73596 | 0.73596 | 0.0 | 0.22 Other | | 0.09988 | | | 0.03 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: 442482 ave 442482 max 442482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442482 Ave neighs/atom = 110.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415043906429, Press = 1.51072910686343 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13869.947 -13869.947 -14013.606 -14013.606 277.91772 277.91772 47858.367 47858.367 1133.572 1133.572 45000 -13879.18 -13879.18 -14019.61 -14019.61 271.67227 271.67227 47866.843 47866.843 198.29216 198.29216 Loop time of 341.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.830 hours/ns, 2.929 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 | 340.39 | 340.39 | 340.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.04 Output | 0.00019087 | 0.00019087 | 0.00019087 | 0.0 | 0.00 Modify | 0.74565 | 0.74565 | 0.74565 | 0.0 | 0.22 Other | | 0.1004 | | | 0.03 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: 444626 ave 444626 max 444626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444626 Ave neighs/atom = 111.1565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435612959789, Press = 0.0641511791460661 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13879.18 -13879.18 -14019.61 -14019.61 271.67227 271.67227 47866.843 47866.843 198.29216 198.29216 46000 -13880.482 -13880.482 -14018.286 -14018.286 266.59154 266.59154 47901.421 47901.421 -791.26727 -791.26727 Loop time of 339.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.206 hours/ns, 2.949 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 | 338.16 | 338.16 | 338.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.04 Output | 0.00025101 | 0.00025101 | 0.00025101 | 0.0 | 0.00 Modify | 0.73169 | 0.73169 | 0.73169 | 0.0 | 0.22 Other | | 0.09952 | | | 0.03 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: 444264 ave 444264 max 444264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444264 Ave neighs/atom = 111.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418357491526, Press = 0.72201507915541 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13880.482 -13880.482 -14018.286 -14018.286 266.59154 266.59154 47901.421 47901.421 -791.26727 -791.26727 47000 -13874.61 -13874.61 -14016.567 -14016.567 274.62582 274.62582 47884.761 47884.761 51.80073 51.80073 Loop time of 339.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.295 hours/ns, 2.946 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 | 338.48 | 338.48 | 338.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.04 Output | 0.00023549 | 0.00023549 | 0.00023549 | 0.0 | 0.00 Modify | 0.73686 | 0.73686 | 0.73686 | 0.0 | 0.22 Other | | 0.09882 | | | 0.03 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: 443120 ave 443120 max 443120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443120 Ave neighs/atom = 110.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383678876924, Press = 1.07834724611442 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13874.61 -13874.61 -14016.567 -14016.567 274.62582 274.62582 47884.761 47884.761 51.80073 51.80073 48000 -13879.932 -13879.932 -14019.968 -14019.968 270.90845 270.90845 47870.121 47870.121 -33.042177 -33.042177 Loop time of 338.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.136 hours/ns, 2.951 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 | 337.9 | 337.9 | 337.9 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.04 Output | 0.00023172 | 0.00023172 | 0.00023172 | 0.0 | 0.00 Modify | 0.73783 | 0.73783 | 0.73783 | 0.0 | 0.22 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: ram: 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: 444620 ave 444620 max 444620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444620 Ave neighs/atom = 111.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.62325917459, Press = 0.486672377173326 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13899.026 -13899.026 -14026.433 -14026.433 246.47755 246.47755 47861.657 47861.657 -726.10069 -726.10069 49000 -13897.658 -13897.658 -14028.262 -14028.262 252.66238 252.66238 47851.24 47851.24 -654.00329 -654.00329 Loop time of 342.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.069 hours/ns, 2.922 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 | 341.24 | 341.24 | 341.24 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.05 Output | 0.00019042 | 0.00019042 | 0.00019042 | 0.0 | 0.00 Modify | 0.75563 | 0.75563 | 0.75563 | 0.0 | 0.22 Other | | 0.0997 | | | 0.03 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: 444694 ave 444694 max 444694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444694 Ave neighs/atom = 111.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.654807549029, Press = 0.643241431342681 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13897.658 -13897.658 -14028.262 -14028.262 252.66238 252.66238 47851.24 47851.24 -654.00329 -654.00329 50000 -13896.054 -13896.054 -14026.052 -14026.052 251.48985 251.48985 47839.406 47839.406 -52.029433 -52.029433 Loop time of 338.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.915 hours/ns, 2.958 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 | 337.1 | 337.1 | 337.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.05 Output | 0.00023841 | 0.00023841 | 0.00023841 | 0.0 | 0.00 Modify | 0.73835 | 0.73835 | 0.73835 | 0.0 | 0.22 Other | | 0.09875 | | | 0.03 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: 444964 ave 444964 max 444964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444964 Ave neighs/atom = 111.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.648108126203, Press = 0.638244618071448 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.054 -13896.054 -14026.052 -14026.052 251.48985 251.48985 47839.406 47839.406 -52.029433 -52.029433 51000 -13898.746 -13898.746 -14027.73 -14027.73 249.52725 249.52725 47830.297 47830.297 -29.685303 -29.685303 Loop time of 338.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.160 hours/ns, 2.950 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 | 337.98 | 337.98 | 337.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.05 Output | 0.00023494 | 0.00023494 | 0.00023494 | 0.0 | 0.00 Modify | 0.74018 | 0.74018 | 0.74018 | 0.0 | 0.22 Other | | 0.09836 | | | 0.03 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: 445492 ave 445492 max 445492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445492 Ave neighs/atom = 111.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.643305110081, Press = 0.591189443711757 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13898.746 -13898.746 -14027.73 -14027.73 249.52725 249.52725 47830.297 47830.297 -29.685303 -29.685303 52000 -13894.846 -13894.846 -14026.734 -14026.734 255.14464 255.14464 47834.912 47834.912 47.426238 47.426238 Loop time of 338.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.118 hours/ns, 2.951 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 | 337.83 | 337.83 | 337.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.04 Output | 0.0002427 | 0.0002427 | 0.0002427 | 0.0 | 0.00 Modify | 0.74422 | 0.74422 | 0.74422 | 0.0 | 0.22 Other | | 0.09884 | | | 0.03 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: 445728 ave 445728 max 445728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445728 Ave neighs/atom = 111.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.656792896152, Press = 0.565342938310895 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13894.846 -13894.846 -14026.734 -14026.734 255.14464 255.14464 47834.912 47834.912 47.426238 47.426238 53000 -13899.045 -13899.045 -14029.787 -14029.787 252.93049 252.93049 47836.689 47836.689 -404.75167 -404.75167 Loop time of 340.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.614 hours/ns, 2.936 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 | 339.61 | 339.61 | 339.61 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.04 Output | 0.00026023 | 0.00026023 | 0.00026023 | 0.0 | 0.00 Modify | 0.74505 | 0.74505 | 0.74505 | 0.0 | 0.22 Other | | 0.09855 | | | 0.03 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: 445492 ave 445492 max 445492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445492 Ave neighs/atom = 111.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.64887613551, Press = 1.1467191889699 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13899.045 -13899.045 -14029.787 -14029.787 252.93049 252.93049 47836.689 47836.689 -404.75167 -404.75167 54000 -13895.949 -13895.949 -14026.179 -14026.179 251.93784 251.93784 47802.123 47802.123 991.71043 991.71043 Loop time of 336.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.509 hours/ns, 2.971 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 | 335.66 | 335.66 | 335.66 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.04 Output | 0.00018851 | 0.00018851 | 0.00018851 | 0.0 | 0.00 Modify | 0.72946 | 0.72946 | 0.72946 | 0.0 | 0.22 Other | | 0.09722 | | | 0.03 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: 445786 ave 445786 max 445786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445786 Ave neighs/atom = 111.4465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.664785025617, Press = 1.64573981936272 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13895.949 -13895.949 -14026.179 -14026.179 251.93784 251.93784 47802.123 47802.123 991.71043 991.71043 55000 -13900.815 -13900.815 -14030.358 -14030.358 250.6089 250.6089 47790.225 47790.225 853.40774 853.40774 Loop time of 336.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.551 hours/ns, 2.969 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 | 335.81 | 335.81 | 335.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.04 Output | 0.00018857 | 0.00018857 | 0.00018857 | 0.0 | 0.00 Modify | 0.72639 | 0.72639 | 0.72639 | 0.0 | 0.22 Other | | 0.09718 | | | 0.03 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: 446916 ave 446916 max 446916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446916 Ave neighs/atom = 111.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.655133548209, Press = 0.732714296803214 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13900.815 -13900.815 -14030.358 -14030.358 250.6089 250.6089 47790.225 47790.225 853.40774 853.40774 56000 -13896.529 -13896.529 -14026.902 -14026.902 252.21549 252.21549 47792.491 47792.491 1169.5608 1169.5608 Loop time of 339.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.411 hours/ns, 2.942 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 | 338.89 | 338.89 | 338.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.04 Output | 0.00018983 | 0.00018983 | 0.00018983 | 0.0 | 0.00 Modify | 0.73886 | 0.73886 | 0.73886 | 0.0 | 0.22 Other | | 0.09803 | | | 0.03 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: 447312 ave 447312 max 447312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447312 Ave neighs/atom = 111.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.636932219581, Press = 0.606867714751429 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.529 -13896.529 -14026.902 -14026.902 252.21549 252.21549 47792.491 47792.491 1169.5608 1169.5608 57000 -13893.566 -13893.566 -14027.038 -14027.038 258.21004 258.21004 47795.547 47795.547 1206.1514 1206.1514 Loop time of 341.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.924 hours/ns, 2.926 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 | 340.74 | 340.74 | 340.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.04 Output | 0.00029374 | 0.00029374 | 0.00029374 | 0.0 | 0.00 Modify | 0.7378 | 0.7378 | 0.7378 | 0.0 | 0.22 Other | | 0.09712 | | | 0.03 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: 447224 ave 447224 max 447224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447224 Ave neighs/atom = 111.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.628112278408, Press = 0.281697492561602 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13893.566 -13893.566 -14027.038 -14027.038 258.21004 258.21004 47795.547 47795.547 1206.1514 1206.1514 58000 -13898.499 -13898.499 -14028.756 -14028.756 251.99156 251.99156 47785.148 47785.148 1216.9279 1216.9279 Loop time of 339.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.224 hours/ns, 2.948 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 | 338.23 | 338.23 | 338.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.04 Output | 0.00026075 | 0.00026075 | 0.00026075 | 0.0 | 0.00 Modify | 0.73093 | 0.73093 | 0.73093 | 0.0 | 0.22 Other | | 0.09696 | | | 0.03 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: 447086 ave 447086 max 447086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447086 Ave neighs/atom = 111.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650222337226, Press = -0.0756353536068673 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13898.499 -13898.499 -14028.756 -14028.756 251.99156 251.99156 47785.148 47785.148 1216.9279 1216.9279 59000 -13895.009 -13895.009 -14028.763 -14028.763 258.75713 258.75713 47776.754 47776.754 1480.9614 1480.9614 Loop time of 340.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.516 hours/ns, 2.939 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 | 339.27 | 339.27 | 339.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.04 Output | 0.00028251 | 0.00028251 | 0.00028251 | 0.0 | 0.00 Modify | 0.73929 | 0.73929 | 0.73929 | 0.0 | 0.22 Other | | 0.09894 | | | 0.03 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: 447962 ave 447962 max 447962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447962 Ave neighs/atom = 111.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.64056518953, Press = -0.568578231225307 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13895.009 -13895.009 -14028.763 -14028.763 258.75713 258.75713 47776.754 47776.754 1480.9614 1480.9614 60000 -13897.525 -13897.525 -14027.704 -14027.704 251.84054 251.84054 47796.69 47796.69 931.48737 931.48737 Loop time of 336.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.436 hours/ns, 2.973 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 | 335.4 | 335.4 | 335.4 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.04 Output | 0.00019122 | 0.00019122 | 0.00019122 | 0.0 | 0.00 Modify | 0.72819 | 0.72819 | 0.72819 | 0.0 | 0.22 Other | | 0.09672 | | | 0.03 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: 448038 ave 448038 max 448038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448038 Ave neighs/atom = 112.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.635955644847, Press = -0.679953531092103 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13897.525 -13897.525 -14027.704 -14027.704 251.84054 251.84054 47796.69 47796.69 931.48737 931.48737 61000 -13894.123 -13894.123 -14028.401 -14028.401 259.77092 259.77092 47834.196 47834.196 -96.253315 -96.253315 Loop time of 335.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.193 hours/ns, 2.981 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 | 334.52 | 334.52 | 334.52 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.04 Output | 0.00018969 | 0.00018969 | 0.00018969 | 0.0 | 0.00 Modify | 0.72537 | 0.72537 | 0.72537 | 0.0 | 0.22 Other | | 0.09725 | | | 0.03 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: 446872 ave 446872 max 446872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446872 Ave neighs/atom = 111.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.626598550032, Press = -0.339878949160774 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13894.123 -13894.123 -14028.401 -14028.401 259.77092 259.77092 47834.196 47834.196 -96.253315 -96.253315 62000 -13900.789 -13900.789 -14029.583 -14029.583 249.16093 249.16093 47828.788 47828.788 -138.66676 -138.66676 Loop time of 337.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.729 hours/ns, 2.964 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 | 336.45 | 336.45 | 336.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.04 Output | 0.00019215 | 0.00019215 | 0.00019215 | 0.0 | 0.00 Modify | 0.73084 | 0.73084 | 0.73084 | 0.0 | 0.22 Other | | 0.0973 | | | 0.03 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: 446044 ave 446044 max 446044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446044 Ave neighs/atom = 111.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.621596521892, Press = 0.026507323124032 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13900.789 -13900.789 -14029.583 -14029.583 249.16093 249.16093 47828.788 47828.788 -138.66676 -138.66676 63000 -13898.023 -13898.023 -14029.278 -14029.278 253.92167 253.92167 47829.148 47829.148 -80.924314 -80.924314 Loop time of 332.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.232 hours/ns, 3.012 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 | 331.07 | 331.07 | 331.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.04 Output | 0.00018622 | 0.00018622 | 0.00018622 | 0.0 | 0.00 Modify | 0.71505 | 0.71505 | 0.71505 | 0.0 | 0.22 Other | | 0.09772 | | | 0.03 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: 445822 ave 445822 max 445822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445822 Ave neighs/atom = 111.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.624853174742, Press = 0.160636183937742 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13898.023 -13898.023 -14029.278 -14029.278 253.92167 253.92167 47829.148 47829.148 -80.924314 -80.924314 64000 -13897.453 -13897.453 -14029.665 -14029.665 255.77384 255.77384 47818.965 47818.965 179.03038 179.03038 Loop time of 337.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.823 hours/ns, 2.961 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 | 336.78 | 336.78 | 336.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.04 Output | 0.000235 | 0.000235 | 0.000235 | 0.0 | 0.00 Modify | 0.73217 | 0.73217 | 0.73217 | 0.0 | 0.22 Other | | 0.09708 | | | 0.03 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: 445852 ave 445852 max 445852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445852 Ave neighs/atom = 111.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.613985282864, Press = 0.355484713184707 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13897.453 -13897.453 -14029.665 -14029.665 255.77384 255.77384 47818.965 47818.965 179.03038 179.03038 65000 -13899.722 -13899.722 -14030.241 -14030.241 252.49928 252.49928 47785.348 47785.348 1066.2473 1066.2473 Loop time of 334.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.918 hours/ns, 2.989 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 | 333.53 | 333.53 | 333.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.04 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.72603 | 0.72603 | 0.72603 | 0.0 | 0.22 Other | | 0.09755 | | | 0.03 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: 446488 ave 446488 max 446488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446488 Ave neighs/atom = 111.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.630549429316, Press = 0.123334770708022 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13899.722 -13899.722 -14030.241 -14030.241 252.49928 252.49928 47785.348 47785.348 1066.2473 1066.2473 66000 -13897.038 -13897.038 -14029.845 -14029.845 256.92437 256.92437 47775.842 47775.842 1449.2333 1449.2333 Loop time of 333.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.594 hours/ns, 3.000 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 | 332.38 | 332.38 | 332.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.04 Output | 0.00018891 | 0.00018891 | 0.00018891 | 0.0 | 0.00 Modify | 0.71442 | 0.71442 | 0.71442 | 0.0 | 0.21 Other | | 0.09612 | | | 0.03 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: 447756 ave 447756 max 447756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447756 Ave neighs/atom = 111.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.618560283725, Press = -0.423181035029839 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13897.038 -13897.038 -14029.845 -14029.845 256.92437 256.92437 47775.842 47775.842 1449.2333 1449.2333 67000 -13901.561 -13901.561 -14029.522 -14029.522 247.54978 247.54978 47782.288 47782.288 1174.986 1174.986 Loop time of 334.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.986 hours/ns, 2.987 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 | 333.78 | 333.78 | 333.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.04 Output | 0.00018995 | 0.00018995 | 0.00018995 | 0.0 | 0.00 Modify | 0.72041 | 0.72041 | 0.72041 | 0.0 | 0.22 Other | | 0.09638 | | | 0.03 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: 447648 ave 447648 max 447648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447648 Ave neighs/atom = 111.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597666424516, Press = -0.429049135248461 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13901.561 -13901.561 -14029.522 -14029.522 247.54978 247.54978 47782.288 47782.288 1174.986 1174.986 68000 -13896.093 -13896.093 -14028.797 -14028.797 256.72359 256.72359 47821.769 47821.769 190.14652 190.14652 Loop time of 337.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.632 hours/ns, 2.967 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 | 336.11 | 336.11 | 336.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.04 Output | 0.000187 | 0.000187 | 0.000187 | 0.0 | 0.00 Modify | 0.72438 | 0.72438 | 0.72438 | 0.0 | 0.21 Other | | 0.09698 | | | 0.03 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: 447652 ave 447652 max 447652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447652 Ave neighs/atom = 111.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.572740959952, Press = -0.373461150361182 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13896.093 -13896.093 -14028.797 -14028.797 256.72359 256.72359 47821.769 47821.769 190.14652 190.14652 69000 -13900.873 -13900.873 -14028.522 -14028.522 246.94518 246.94518 47816.517 47816.517 319.03683 319.03683 Loop time of 343.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.496 hours/ns, 2.909 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 | 342.79 | 342.79 | 342.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.04 Output | 0.00047896 | 0.00047896 | 0.00047896 | 0.0 | 0.00 Modify | 0.74922 | 0.74922 | 0.74922 | 0.0 | 0.22 Other | | 0.09947 | | | 0.03 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: 446254 ave 446254 max 446254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446254 Ave neighs/atom = 111.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.566396601989, Press = -0.211846527550679 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13900.873 -13900.873 -14028.522 -14028.522 246.94518 246.94518 47816.517 47816.517 319.03683 319.03683 70000 -13896.274 -13896.274 -14027.838 -14027.838 254.52008 254.52008 47861.398 47861.398 -839.48455 -839.48455 Loop time of 341.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.786 hours/ns, 2.931 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 | 340.24 | 340.24 | 340.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.04 Output | 0.00018952 | 0.00018952 | 0.00018952 | 0.0 | 0.00 Modify | 0.73822 | 0.73822 | 0.73822 | 0.0 | 0.22 Other | | 0.09816 | | | 0.03 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: 446524 ave 446524 max 446524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446524 Ave neighs/atom = 111.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.534687838946, Press = -0.258567495679016 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13896.274 -13896.274 -14027.838 -14027.838 254.52008 254.52008 47861.398 47861.398 -839.48455 -839.48455 71000 -13897.643 -13897.643 -14026.611 -14026.611 249.49617 249.49617 47877.391 47877.391 -1172.7086 -1172.7086 Loop time of 341.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.916 hours/ns, 2.927 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 | 340.7 | 340.7 | 340.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.04 Output | 0.00022516 | 0.00022516 | 0.00022516 | 0.0 | 0.00 Modify | 0.74553 | 0.74553 | 0.74553 | 0.0 | 0.22 Other | | 0.09809 | | | 0.03 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: 444834 ave 444834 max 444834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444834 Ave neighs/atom = 111.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.519692224258, Press = -0.103278284919579 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13897.643 -13897.643 -14026.611 -14026.611 249.49617 249.49617 47877.391 47877.391 -1172.7086 -1172.7086 72000 -13899.535 -13899.535 -14028.31 -14028.31 249.12381 249.12381 47856.471 47856.471 -872.52225 -872.52225 Loop time of 337.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.811 hours/ns, 2.961 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 | 336.74 | 336.74 | 336.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.04 Output | 0.00018922 | 0.00018922 | 0.00018922 | 0.0 | 0.00 Modify | 0.7294 | 0.7294 | 0.7294 | 0.0 | 0.22 Other | | 0.09744 | | | 0.03 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: 443924 ave 443924 max 443924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443924 Ave neighs/atom = 110.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.512854023689, Press = 0.305529246175797 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13899.535 -13899.535 -14028.31 -14028.31 249.12381 249.12381 47856.471 47856.471 -872.52225 -872.52225 73000 -13899.226 -13899.226 -14028.62 -14028.62 250.32129 250.32129 47839.282 47839.282 -364.92777 -364.92777 Loop time of 337.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.826 hours/ns, 2.961 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 | 336.79 | 336.79 | 336.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.04 Output | 0.00018715 | 0.00018715 | 0.00018715 | 0.0 | 0.00 Modify | 0.73449 | 0.73449 | 0.73449 | 0.0 | 0.22 Other | | 0.09708 | | | 0.03 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: 444762 ave 444762 max 444762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444762 Ave neighs/atom = 111.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50417384295, Press = 0.573336868614749 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.226 -13899.226 -14028.62 -14028.62 250.32129 250.32129 47839.282 47839.282 -364.92777 -364.92777 74000 -13896.926 -13896.926 -14029.275 -14029.275 256.03914 256.03914 47823.572 47823.572 32.464034 32.464034 Loop time of 340.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.567 hours/ns, 2.937 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 | 339.45 | 339.45 | 339.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.04 Output | 0.00018862 | 0.00018862 | 0.00018862 | 0.0 | 0.00 Modify | 0.73616 | 0.73616 | 0.73616 | 0.0 | 0.22 Other | | 0.0987 | | | 0.03 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: 445626 ave 445626 max 445626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445626 Ave neighs/atom = 111.4065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487709062425, Press = 0.781771911133008 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13896.926 -13896.926 -14029.275 -14029.275 256.03914 256.03914 47823.572 47823.572 32.464034 32.464034 75000 -13902.696 -13902.696 -14030.459 -14030.459 247.16641 247.16641 47759.78 47759.78 1744.9468 1744.9468 Loop time of 334.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.979 hours/ns, 2.988 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 | 333.76 | 333.76 | 333.76 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.04 Output | 0.00018735 | 0.00018735 | 0.00018735 | 0.0 | 0.00 Modify | 0.72216 | 0.72216 | 0.72216 | 0.0 | 0.22 Other | | 0.09694 | | | 0.03 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: 446242 ave 446242 max 446242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446242 Ave neighs/atom = 111.5605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46526277405, Press = 0.816070987742664 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13902.696 -13902.696 -14030.459 -14030.459 247.16641 247.16641 47759.78 47759.78 1744.9468 1744.9468 76000 -13896.67 -13896.67 -14028.383 -14028.383 254.80781 254.80781 47787.006 47787.006 1211.4543 1211.4543 Loop time of 339.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.238 hours/ns, 2.948 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 | 338.27 | 338.27 | 338.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.04 Output | 0.00026314 | 0.00026314 | 0.00026314 | 0.0 | 0.00 Modify | 0.73772 | 0.73772 | 0.73772 | 0.0 | 0.22 Other | | 0.09744 | | | 0.03 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: 448742 ave 448742 max 448742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448742 Ave neighs/atom = 112.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441564103379, Press = 0.340814433407302 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13896.67 -13896.67 -14028.383 -14028.383 254.80781 254.80781 47787.006 47787.006 1211.4543 1211.4543 77000 -13900.36 -13900.36 -14031.002 -14031.002 252.73758 252.73758 47805.638 47805.638 462.9246 462.9246 Loop time of 340.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.655 hours/ns, 2.935 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 | 339.77 | 339.77 | 339.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.04 Output | 0.00018838 | 0.00018838 | 0.00018838 | 0.0 | 0.00 Modify | 0.74109 | 0.74109 | 0.74109 | 0.0 | 0.22 Other | | 0.09876 | | | 0.03 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: 447184 ave 447184 max 447184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447184 Ave neighs/atom = 111.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434528412229, Press = -0.0450640365681576 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13900.36 -13900.36 -14031.002 -14031.002 252.73758 252.73758 47805.638 47805.638 462.9246 462.9246 78000 -13898.084 -13898.084 -14030.212 -14030.212 255.61142 255.61142 47836.315 47836.315 -360.3025 -360.3025 Loop time of 338.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.034 hours/ns, 2.954 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 | 337.54 | 337.54 | 337.54 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.04 Output | 0.00018853 | 0.00018853 | 0.00018853 | 0.0 | 0.00 Modify | 0.73729 | 0.73729 | 0.73729 | 0.0 | 0.22 Other | | 0.0973 | | | 0.03 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: 447036 ave 447036 max 447036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447036 Ave neighs/atom = 111.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449125961143, Press = -0.104026673052207 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13898.084 -13898.084 -14030.212 -14030.212 255.61142 255.61142 47836.315 47836.315 -360.3025 -360.3025 79000 -13896.684 -13896.684 -14027.263 -14027.263 252.61356 252.61356 47881.672 47881.672 -1409.7775 -1409.7775 Loop time of 337.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.746 hours/ns, 2.963 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 | 336.5 | 336.5 | 336.5 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.04 Output | 0.00023917 | 0.00023917 | 0.00023917 | 0.0 | 0.00 Modify | 0.73347 | 0.73347 | 0.73347 | 0.0 | 0.22 Other | | 0.09793 | | | 0.03 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: 445730 ave 445730 max 445730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445730 Ave neighs/atom = 111.4325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447682847427, Press = -0.0409217119585992 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13896.684 -13896.684 -14027.263 -14027.263 252.61356 252.61356 47881.672 47881.672 -1409.7775 -1409.7775 80000 -13897.01 -13897.01 -14028.093 -14028.093 253.58848 253.58848 47912.381 47912.381 -2353.6678 -2353.6678 Loop time of 334.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.918 hours/ns, 2.989 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 | 333.53 | 333.53 | 333.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.04 Output | 0.00019041 | 0.00019041 | 0.00019041 | 0.0 | 0.00 Modify | 0.7254 | 0.7254 | 0.7254 | 0.0 | 0.22 Other | | 0.09717 | | | 0.03 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: 444166 ave 444166 max 444166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444166 Ave neighs/atom = 111.0415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46899320832, Press = 0.316230865570148 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13897.01 -13897.01 -14028.093 -14028.093 253.58848 253.58848 47912.381 47912.381 -2353.6678 -2353.6678 81000 -13896.787 -13896.787 -14030.466 -14030.466 258.60986 258.60986 47860.404 47860.404 -1107.7581 -1107.7581 Loop time of 337.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.887 hours/ns, 2.959 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 | 337 | 337 | 337 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.04 Output | 0.00033919 | 0.00033919 | 0.00033919 | 0.0 | 0.00 Modify | 0.74202 | 0.74202 | 0.74202 | 0.0 | 0.22 Other | | 0.09826 | | | 0.03 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: 442620 ave 442620 max 442620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442620 Ave neighs/atom = 110.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468155509576, Press = 0.39972180005033 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.787 -13896.787 -14030.466 -14030.466 258.60986 258.60986 47860.404 47860.404 -1107.7581 -1107.7581 82000 -13899.272 -13899.272 -14030.028 -14030.028 252.95616 252.95616 47819.11 47819.11 97.944534 97.944534 Loop time of 339.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.249 hours/ns, 2.947 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 | 338.3 | 338.3 | 338.3 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.04 Output | 0.00019148 | 0.00019148 | 0.00019148 | 0.0 | 0.00 Modify | 0.74205 | 0.74205 | 0.74205 | 0.0 | 0.22 Other | | 0.09734 | | | 0.03 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: 444990 ave 444990 max 444990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444990 Ave neighs/atom = 111.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470051376519, Press = 0.274746861438141 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13899.272 -13899.272 -14030.028 -14030.028 252.95616 252.95616 47819.11 47819.11 97.944534 97.944534 83000 -13894.743 -13894.743 -14026.446 -14026.446 254.787 254.787 47832.377 47832.377 112.15818 112.15818 Loop time of 337.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.723 hours/ns, 2.964 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 | 336.42 | 336.42 | 336.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 0.04 Output | 0.00023624 | 0.00023624 | 0.00023624 | 0.0 | 0.00 Modify | 0.73569 | 0.73569 | 0.73569 | 0.0 | 0.22 Other | | 0.09798 | | | 0.03 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: 446706 ave 446706 max 446706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446706 Ave neighs/atom = 111.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483907151744, Press = 0.181508070326948 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13894.743 -13894.743 -14026.446 -14026.446 254.787 254.787 47832.377 47832.377 112.15818 112.15818 84000 -13898.318 -13898.318 -14029.539 -14029.539 253.85713 253.85713 47796.098 47796.098 779.81754 779.81754 Loop time of 335.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.311 hours/ns, 2.977 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 | 334.95 | 334.95 | 334.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.04 Output | 0.00018853 | 0.00018853 | 0.00018853 | 0.0 | 0.00 Modify | 0.72616 | 0.72616 | 0.72616 | 0.0 | 0.22 Other | | 0.09777 | | | 0.03 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: 445754 ave 445754 max 445754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445754 Ave neighs/atom = 111.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473365387691, Press = 0.00326171800256215 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13898.318 -13898.318 -14029.539 -14029.539 253.85713 253.85713 47796.098 47796.098 779.81754 779.81754 85000 -13901.91 -13901.91 -14030.778 -14030.778 249.30567 249.30567 47794.953 47794.953 676.22401 676.22401 Loop time of 338.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.948 hours/ns, 2.957 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 | 337.23 | 337.23 | 337.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.04 Output | 0.00018802 | 0.00018802 | 0.00018802 | 0.0 | 0.00 Modify | 0.73395 | 0.73395 | 0.73395 | 0.0 | 0.22 Other | | 0.09712 | | | 0.03 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: 447242 ave 447242 max 447242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447242 Ave neighs/atom = 111.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459682322427, Press = -0.263736370829812 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13901.91 -13901.91 -14030.778 -14030.778 249.30567 249.30567 47794.953 47794.953 676.22401 676.22401 86000 -13900.338 -13900.338 -14031.816 -14031.816 254.35226 254.35226 47817.459 47817.459 -28.021881 -28.021881 Loop time of 340.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.626 hours/ns, 2.936 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 | 339.66 | 339.66 | 339.66 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.04 Output | 0.00019012 | 0.00019012 | 0.00019012 | 0.0 | 0.00 Modify | 0.74055 | 0.74055 | 0.74055 | 0.0 | 0.22 Other | | 0.09847 | | | 0.03 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: 447318 ave 447318 max 447318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447318 Ave neighs/atom = 111.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447932309826, Press = -0.572737986585902 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13900.338 -13900.338 -14031.816 -14031.816 254.35226 254.35226 47817.459 47817.459 -28.021881 -28.021881 87000 -13899.798 -13899.798 -14027.54 -14027.54 247.12444 247.12444 47837.677 47837.677 -270.58318 -270.58318 Loop time of 338.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.101 hours/ns, 2.952 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 | 337.78 | 337.78 | 337.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.04 Output | 0.00025462 | 0.00025462 | 0.00025462 | 0.0 | 0.00 Modify | 0.73495 | 0.73495 | 0.73495 | 0.0 | 0.22 Other | | 0.09784 | | | 0.03 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: 446550 ave 446550 max 446550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446550 Ave neighs/atom = 111.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456299361437, Press = -0.355028352418778 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13899.798 -13899.798 -14027.54 -14027.54 247.12444 247.12444 47837.677 47837.677 -270.58318 -270.58318 88000 -13894.399 -13894.399 -14026.412 -14026.412 255.38714 255.38714 47855.993 47855.993 -561.41605 -561.41605 Loop time of 338.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.963 hours/ns, 2.956 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 | 337.28 | 337.28 | 337.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.04 Output | 0.00026085 | 0.00026085 | 0.00026085 | 0.0 | 0.00 Modify | 0.73458 | 0.73458 | 0.73458 | 0.0 | 0.22 Other | | 0.09879 | | | 0.03 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: 445654 ave 445654 max 445654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445654 Ave neighs/atom = 111.4135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465766903826, Press = -0.0517113908108624 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13894.399 -13894.399 -14026.412 -14026.412 255.38714 255.38714 47855.993 47855.993 -561.41605 -561.41605 89000 -13897.908 -13897.908 -14029.78 -14029.78 255.11526 255.11526 47846.239 47846.239 -609.71899 -609.71899 Loop time of 340.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.608 hours/ns, 2.936 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 | 339.6 | 339.6 | 339.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.04 Output | 0.00018665 | 0.00018665 | 0.00018665 | 0.0 | 0.00 Modify | 0.73876 | 0.73876 | 0.73876 | 0.0 | 0.22 Other | | 0.09757 | | | 0.03 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: 445254 ave 445254 max 445254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445254 Ave neighs/atom = 111.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468816061532, Press = -0.00510704038644889 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13897.908 -13897.908 -14029.78 -14029.78 255.11526 255.11526 47846.239 47846.239 -609.71899 -609.71899 90000 -13898.544 -13898.544 -14029.721 -14029.721 253.76976 253.76976 47828.111 47828.111 -109.25149 -109.25149 Loop time of 335.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.294 hours/ns, 2.977 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 | 334.88 | 334.88 | 334.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.05 Output | 0.00018834 | 0.00018834 | 0.00018834 | 0.0 | 0.00 Modify | 0.73166 | 0.73166 | 0.73166 | 0.0 | 0.22 Other | | 0.09798 | | | 0.03 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: 445786 ave 445786 max 445786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445786 Ave neighs/atom = 111.4465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465234749741, Press = 0.0166499641127691 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13898.544 -13898.544 -14029.721 -14029.721 253.76976 253.76976 47828.111 47828.111 -109.25149 -109.25149 91000 -13895.997 -13895.997 -14026.845 -14026.845 253.13453 253.13453 47843.771 47843.771 -352.51085 -352.51085 Loop time of 337.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.770 hours/ns, 2.962 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 | 336.59 | 336.59 | 336.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.04 Output | 0.00018717 | 0.00018717 | 0.00018717 | 0.0 | 0.00 Modify | 0.73394 | 0.73394 | 0.73394 | 0.0 | 0.22 Other | | 0.09761 | | | 0.03 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: 446000 ave 446000 max 446000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446000 Ave neighs/atom = 111.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469985108217, Press = 0.100950040826094 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13895.997 -13895.997 -14026.845 -14026.845 253.13453 253.13453 47843.771 47843.771 -352.51085 -352.51085 92000 -13894.964 -13894.964 -14028.728 -14028.728 258.77707 258.77707 47860.076 47860.076 -905.42205 -905.42205 Loop time of 338.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.081 hours/ns, 2.953 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 | 337.7 | 337.7 | 337.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.04 Output | 0.00018794 | 0.00018794 | 0.00018794 | 0.0 | 0.00 Modify | 0.74135 | 0.74135 | 0.74135 | 0.0 | 0.22 Other | | 0.09824 | | | 0.03 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: 445288 ave 445288 max 445288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445288 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470515030992, Press = 0.147218573163135 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13894.964 -13894.964 -14028.728 -14028.728 258.77707 258.77707 47860.076 47860.076 -905.42205 -905.42205 93000 -13899.219 -13899.219 -14029.672 -14029.672 252.37034 252.37034 47867.137 47867.137 -1360.0073 -1360.0073 Loop time of 335.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.317 hours/ns, 2.977 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 | 334.97 | 334.97 | 334.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.04 Output | 0.00026901 | 0.00026901 | 0.00026901 | 0.0 | 0.00 Modify | 0.72536 | 0.72536 | 0.72536 | 0.0 | 0.22 Other | | 0.09723 | | | 0.03 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: 445040 ave 445040 max 445040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445040 Ave neighs/atom = 111.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486176612447, Press = 0.173559673564611 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13899.219 -13899.219 -14029.672 -14029.672 252.37034 252.37034 47867.137 47867.137 -1360.0073 -1360.0073 94000 -13894.792 -13894.792 -14025.606 -14025.606 253.0678 253.0678 47856.193 47856.193 -535.56216 -535.56216 Loop time of 337.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.642 hours/ns, 2.966 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 | 336.13 | 336.13 | 336.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.04 Output | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 0.00 Modify | 0.73194 | 0.73194 | 0.73194 | 0.0 | 0.22 Other | | 0.09782 | | | 0.03 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: 444540 ave 444540 max 444540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444540 Ave neighs/atom = 111.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.496093070256, Press = 0.521206484782483 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13894.792 -13894.792 -14025.606 -14025.606 253.0678 253.0678 47856.193 47856.193 -535.56216 -535.56216 95000 -13901.074 -13901.074 -14030.108 -14030.108 249.6256 249.6256 47812.551 47812.551 242.89544 242.89544 Loop time of 334.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.820 hours/ns, 2.993 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 | 333.18 | 333.18 | 333.18 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.04 Output | 0.00023864 | 0.00023864 | 0.00023864 | 0.0 | 0.00 Modify | 0.72174 | 0.72174 | 0.72174 | 0.0 | 0.22 Other | | 0.09736 | | | 0.03 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: 445100 ave 445100 max 445100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445100 Ave neighs/atom = 111.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497165926909, Press = 0.502160012869341 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13901.074 -13901.074 -14030.108 -14030.108 249.6256 249.6256 47812.551 47812.551 242.89544 242.89544 96000 -13897.047 -13897.047 -14028.386 -14028.386 254.08425 254.08425 47825.411 47825.411 124.1088 124.1088 Loop time of 340.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.505 hours/ns, 2.939 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 | 339.23 | 339.23 | 339.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.04 Output | 0.00019006 | 0.00019006 | 0.00019006 | 0.0 | 0.00 Modify | 0.73562 | 0.73562 | 0.73562 | 0.0 | 0.22 Other | | 0.09785 | | | 0.03 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: 446696 ave 446696 max 446696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446696 Ave neighs/atom = 111.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48126335866, Press = 0.305228980720276 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13897.047 -13897.047 -14028.386 -14028.386 254.08425 254.08425 47825.411 47825.411 124.1088 124.1088 97000 -13899.765 -13899.765 -14029.883 -14029.883 251.72264 251.72264 47818.959 47818.959 85.184993 85.184993 Loop time of 339.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.383 hours/ns, 2.943 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 | 338.79 | 338.79 | 338.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.04 Output | 0.00018817 | 0.00018817 | 0.00018817 | 0.0 | 0.00 Modify | 0.73596 | 0.73596 | 0.73596 | 0.0 | 0.22 Other | | 0.09819 | | | 0.03 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: 446314 ave 446314 max 446314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446314 Ave neighs/atom = 111.5785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471046663333, Press = -0.00315209860492007 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13899.765 -13899.765 -14029.883 -14029.883 251.72264 251.72264 47818.959 47818.959 85.184993 85.184993 98000 -13900.816 -13900.816 -14030.572 -14030.572 251.02177 251.02177 47830.308 47830.308 -264.56825 -264.56825 Loop time of 338.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.058 hours/ns, 2.953 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 | 337.63 | 337.63 | 337.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.04 Output | 0.00019052 | 0.00019052 | 0.00019052 | 0.0 | 0.00 Modify | 0.73226 | 0.73226 | 0.73226 | 0.0 | 0.22 Other | | 0.09798 | | | 0.03 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: 446328 ave 446328 max 446328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446328 Ave neighs/atom = 111.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442335703308, Press = 0.0548780941733069 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13900.816 -13900.816 -14030.572 -14030.572 251.02177 251.02177 47830.308 47830.308 -264.56825 -264.56825 99000 -13897.931 -13897.931 -14028.707 -14028.707 252.99635 252.99635 47843.564 47843.564 -433.07255 -433.07255 Loop time of 340.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.459 hours/ns, 2.941 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 | 339.06 | 339.06 | 339.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.04 Output | 0.00019019 | 0.00019019 | 0.00019019 | 0.0 | 0.00 Modify | 0.742 | 0.742 | 0.742 | 0.0 | 0.22 Other | | 0.09868 | | | 0.03 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: 446086 ave 446086 max 446086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446086 Ave neighs/atom = 111.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434688035955, Press = -0.0444542336903888 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13897.931 -13897.931 -14028.707 -14028.707 252.99635 252.99635 47843.564 47843.564 -433.07255 -433.07255 100000 -13900.537 -13900.537 -14028.854 -14028.854 248.23714 248.23714 47861.11 47861.11 -994.74562 -994.74562 Loop time of 342.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.101 hours/ns, 2.921 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 | 341.37 | 341.37 | 341.37 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.04 Output | 0.00048673 | 0.00048673 | 0.00048673 | 0.0 | 0.00 Modify | 0.74509 | 0.74509 | 0.74509 | 0.0 | 0.22 Other | | 0.0975 | | | 0.03 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: 445724 ave 445724 max 445724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445724 Ave neighs/atom = 111.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433755018867, Press = 0.127304271009023 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13900.537 -13900.537 -14028.854 -14028.854 248.23714 248.23714 47861.11 47861.11 -994.74562 -994.74562 101000 -13896.387 -13896.387 -14027.809 -14027.809 254.24551 254.24551 47870.167 47870.167 -1170.2891 -1170.2891 Loop time of 339.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.182 hours/ns, 2.949 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 | 338.07 | 338.07 | 338.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.04 Output | 0.00022976 | 0.00022976 | 0.00022976 | 0.0 | 0.00 Modify | 0.74082 | 0.74082 | 0.74082 | 0.0 | 0.22 Other | | 0.09832 | | | 0.03 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: 445066 ave 445066 max 445066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445066 Ave neighs/atom = 111.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422437351566, Press = 0.354544304800719 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13896.387 -13896.387 -14027.809 -14027.809 254.24551 254.24551 47870.167 47870.167 -1170.2891 -1170.2891 102000 -13900.997 -13900.997 -14032.127 -14032.127 253.67928 253.67928 47828.291 47828.291 -424.79568 -424.79568 Loop time of 341.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.770 hours/ns, 2.931 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 | 340.17 | 340.17 | 340.17 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.04 Output | 0.00018994 | 0.00018994 | 0.00018994 | 0.0 | 0.00 Modify | 0.74911 | 0.74911 | 0.74911 | 0.0 | 0.22 Other | | 0.09963 | | | 0.03 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: 444130 ave 444130 max 444130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444130 Ave neighs/atom = 111.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402071393383, Press = 0.439503052454275 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13900.997 -13900.997 -14032.127 -14032.127 253.67928 253.67928 47828.291 47828.291 -424.79568 -424.79568 103000 -13898.267 -13898.267 -14027.439 -14027.439 249.89175 249.89175 47823.324 47823.324 254.01404 254.01404 Loop time of 337.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.738 hours/ns, 2.963 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 | 336.48 | 336.48 | 336.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.04 Output | 0.00023525 | 0.00023525 | 0.00023525 | 0.0 | 0.00 Modify | 0.73362 | 0.73362 | 0.73362 | 0.0 | 0.22 Other | | 0.09822 | | | 0.03 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: 446158 ave 446158 max 446158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446158 Ave neighs/atom = 111.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391109095449, Press = 0.400804587813832 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13898.267 -13898.267 -14027.439 -14027.439 249.89175 249.89175 47823.324 47823.324 254.01404 254.01404 104000 -13894.748 -13894.748 -14026.396 -14026.396 254.68048 254.68048 47808.508 47808.508 899.98039 899.98039 Loop time of 341.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.774 hours/ns, 2.931 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 | 340.2 | 340.2 | 340.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.04 Output | 0.00018722 | 0.00018722 | 0.00018722 | 0.0 | 0.00 Modify | 0.73746 | 0.73746 | 0.73746 | 0.0 | 0.22 Other | | 0.09784 | | | 0.03 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: 446020 ave 446020 max 446020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446020 Ave neighs/atom = 111.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385115229205, Press = 0.118439292205894 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13894.748 -13894.748 -14026.396 -14026.396 254.68048 254.68048 47808.508 47808.508 899.98039 899.98039 105000 -13899.371 -13899.371 -14030.762 -14030.762 254.18434 254.18434 47816.172 47816.172 135.54772 135.54772 Loop time of 340.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.597 hours/ns, 2.936 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 | 339.56 | 339.56 | 339.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.04 Output | 0.00022472 | 0.00022472 | 0.00022472 | 0.0 | 0.00 Modify | 0.73978 | 0.73978 | 0.73978 | 0.0 | 0.22 Other | | 0.09808 | | | 0.03 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: 446826 ave 446826 max 446826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446826 Ave neighs/atom = 111.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391656594773, Press = -0.107400165580958 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13899.371 -13899.371 -14030.762 -14030.762 254.18434 254.18434 47816.172 47816.172 135.54772 135.54772 106000 -13896.77 -13896.77 -14025.969 -14025.969 249.94421 249.94421 47816.592 47816.592 556.67595 556.67595 Loop time of 335.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.310 hours/ns, 2.977 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 | 334.95 | 334.95 | 334.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.04 Output | 0.00024089 | 0.00024089 | 0.00024089 | 0.0 | 0.00 Modify | 0.7227 | 0.7227 | 0.7227 | 0.0 | 0.22 Other | | 0.09692 | | | 0.03 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: 446682 ave 446682 max 446682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446682 Ave neighs/atom = 111.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401526868104, Press = -0.187366967109175 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13896.77 -13896.77 -14025.969 -14025.969 249.94421 249.94421 47816.592 47816.592 556.67595 556.67595 107000 -13899.693 -13899.693 -14028.323 -14028.323 248.84316 248.84316 47819.408 47819.408 159.86488 159.86488 Loop time of 337.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.810 hours/ns, 2.961 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 | 336.74 | 336.74 | 336.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.04 Output | 0.00023702 | 0.00023702 | 0.00023702 | 0.0 | 0.00 Modify | 0.73097 | 0.73097 | 0.73097 | 0.0 | 0.22 Other | | 0.09698 | | | 0.03 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: 446726 ave 446726 max 446726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446726 Ave neighs/atom = 111.6815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409314561553, Press = -0.0817229271708143 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13899.693 -13899.693 -14028.323 -14028.323 248.84316 248.84316 47819.408 47819.408 159.86488 159.86488 108000 -13896.861 -13896.861 -14028.368 -14028.368 254.41035 254.41035 47818.828 47818.828 345.95588 345.95588 Loop time of 339.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.219 hours/ns, 2.948 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 | 338.19 | 338.19 | 338.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.04 Output | 0.00018884 | 0.00018884 | 0.00018884 | 0.0 | 0.00 Modify | 0.74631 | 0.74631 | 0.74631 | 0.0 | 0.22 Other | | 0.09901 | | | 0.03 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: 446164 ave 446164 max 446164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446164 Ave neighs/atom = 111.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420826198041, Press = -0.223364575359005 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13896.861 -13896.861 -14028.368 -14028.368 254.41035 254.41035 47818.828 47818.828 345.95588 345.95588 109000 -13895.555 -13895.555 -14029.635 -14029.635 259.38635 259.38635 47838.379 47838.379 -359.02595 -359.02595 Loop time of 341.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.863 hours/ns, 2.928 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 | 340.51 | 340.51 | 340.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.04 Output | 0.00018702 | 0.00018702 | 0.00018702 | 0.0 | 0.00 Modify | 0.74764 | 0.74764 | 0.74764 | 0.0 | 0.22 Other | | 0.09835 | | | 0.03 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: 446328 ave 446328 max 446328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446328 Ave neighs/atom = 111.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417174878854, Press = -0.267187109097472 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13895.555 -13895.555 -14029.635 -14029.635 259.38635 259.38635 47838.379 47838.379 -359.02595 -359.02595 110000 -13899.433 -13899.433 -14029.636 -14029.636 251.88757 251.88757 47852.014 47852.014 -943.03556 -943.03556 Loop time of 340.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.554 hours/ns, 2.938 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 | 339.41 | 339.41 | 339.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.04 Output | 0.00027744 | 0.00027744 | 0.00027744 | 0.0 | 0.00 Modify | 0.73639 | 0.73639 | 0.73639 | 0.0 | 0.22 Other | | 0.09757 | | | 0.03 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: 445968 ave 445968 max 445968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445968 Ave neighs/atom = 111.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400718749868, Press = -0.405725531969339 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13899.433 -13899.433 -14029.636 -14029.636 251.88757 251.88757 47852.014 47852.014 -943.03556 -943.03556 111000 -13898.028 -13898.028 -14027.575 -14027.575 250.61765 250.61765 47867.306 47867.306 -1088.7625 -1088.7625 Loop time of 342.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.104 hours/ns, 2.921 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 | 341.38 | 341.38 | 341.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.04 Output | 0.00019086 | 0.00019086 | 0.00019086 | 0.0 | 0.00 Modify | 0.74591 | 0.74591 | 0.74591 | 0.0 | 0.22 Other | | 0.09976 | | | 0.03 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: 445100 ave 445100 max 445100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445100 Ave neighs/atom = 111.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385537857282, Press = -0.273465910296318 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13898.028 -13898.028 -14027.575 -14027.575 250.61765 250.61765 47867.306 47867.306 -1088.7625 -1088.7625 112000 -13900.563 -13900.563 -14031.617 -14031.617 253.53364 253.53364 47871.476 47871.476 -1638.5253 -1638.5253 Loop time of 339.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.408 hours/ns, 2.942 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 | 338.87 | 338.87 | 338.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.04 Output | 0.00022716 | 0.00022716 | 0.00022716 | 0.0 | 0.00 Modify | 0.74679 | 0.74679 | 0.74679 | 0.0 | 0.22 Other | | 0.09897 | | | 0.03 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: 444332 ave 444332 max 444332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444332 Ave neighs/atom = 111.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392079916827, Press = -0.138633557489953 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13900.563 -13900.563 -14031.617 -14031.617 253.53364 253.53364 47871.476 47871.476 -1638.5253 -1638.5253 113000 -13892.839 -13892.839 -14025.523 -14025.523 256.68602 256.68602 47875.124 47875.124 -961.80496 -961.80496 Loop time of 343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.278 hours/ns, 2.915 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 | 342 | 342 | 342 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.04 Output | 0.00024138 | 0.00024138 | 0.00024138 | 0.0 | 0.00 Modify | 0.74999 | 0.74999 | 0.74999 | 0.0 | 0.22 Other | | 0.09892 | | | 0.03 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: 444660 ave 444660 max 444660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444660 Ave neighs/atom = 111.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394720789838, Press = 0.083839078303096 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13892.839 -13892.839 -14025.523 -14025.523 256.68602 256.68602 47875.124 47875.124 -961.80496 -961.80496 114000 -13900.166 -13900.166 -14029.378 -14029.378 249.96866 249.96866 47838.523 47838.523 -336.28493 -336.28493 Loop time of 343.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.521 hours/ns, 2.908 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 | 342.87 | 342.87 | 342.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.04 Output | 0.00018864 | 0.00018864 | 0.00018864 | 0.0 | 0.00 Modify | 0.75522 | 0.75522 | 0.75522 | 0.0 | 0.22 Other | | 0.09944 | | | 0.03 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: 444206 ave 444206 max 444206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444206 Ave neighs/atom = 111.0515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402361544999, Press = 0.0642917204997249 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13900.166 -13900.166 -14029.378 -14029.378 249.96866 249.96866 47838.523 47838.523 -336.28493 -336.28493 115000 -13902.005 -13902.005 -14030.769 -14030.769 249.10225 249.10225 47821.264 47821.264 -42.951969 -42.951969 Loop time of 343.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.494 hours/ns, 2.909 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 | 342.77 | 342.77 | 342.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.04 Output | 0.00018906 | 0.00018906 | 0.00018906 | 0.0 | 0.00 Modify | 0.75408 | 0.75408 | 0.75408 | 0.0 | 0.22 Other | | 0.0986 | | | 0.03 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: 445882 ave 445882 max 445882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445882 Ave neighs/atom = 111.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397857318313, Press = 0.151737315371107 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13902.005 -13902.005 -14030.769 -14030.769 249.10225 249.10225 47821.264 47821.264 -42.951969 -42.951969 116000 -13898.072 -13898.072 -14027.37 -14027.37 250.13588 250.13588 47801.322 47801.322 949.54936 949.54936 Loop time of 339.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.323 hours/ns, 2.945 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 | 338.58 | 338.58 | 338.58 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.04 Output | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.00 Modify | 0.73234 | 0.73234 | 0.73234 | 0.0 | 0.22 Other | | 0.09818 | | | 0.03 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: 446630 ave 446630 max 446630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446630 Ave neighs/atom = 111.6575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380971547147, Press = 0.212741815965485 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13898.072 -13898.072 -14027.37 -14027.37 250.13588 250.13588 47801.322 47801.322 949.54936 949.54936 117000 -13899.557 -13899.557 -14028.72 -14028.72 249.87495 249.87495 47750.589 47750.589 2234.3504 2234.3504 Loop time of 338.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.965 hours/ns, 2.956 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 | 337.29 | 337.29 | 337.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.04 Output | 0.00019972 | 0.00019972 | 0.00019972 | 0.0 | 0.00 Modify | 0.73354 | 0.73354 | 0.73354 | 0.0 | 0.22 Other | | 0.09724 | | | 0.03 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: 447044 ave 447044 max 447044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447044 Ave neighs/atom = 111.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378451940691, Press = 0.187737016834136 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13899.557 -13899.557 -14028.72 -14028.72 249.87495 249.87495 47750.589 47750.589 2234.3504 2234.3504 118000 -13895.769 -13895.769 -14029.278 -14029.278 258.28322 258.28322 47771.12 47771.12 1748.2662 1748.2662 Loop time of 343.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.333 hours/ns, 2.914 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 | 342.21 | 342.21 | 342.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.04 Output | 0.00018884 | 0.00018884 | 0.00018884 | 0.0 | 0.00 Modify | 0.73927 | 0.73927 | 0.73927 | 0.0 | 0.22 Other | | 0.09891 | | | 0.03 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: 449346 ave 449346 max 449346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449346 Ave neighs/atom = 112.3365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382082596758, Press = -0.0453884177948846 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13895.769 -13895.769 -14029.278 -14029.278 258.28322 258.28322 47771.12 47771.12 1748.2662 1748.2662 119000 -13900.522 -13900.522 -14031.538 -14031.538 253.45938 253.45938 47772.898 47772.898 1235.4654 1235.4654 Loop time of 342.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.275 hours/ns, 2.916 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 | 341.99 | 341.99 | 341.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.04 Output | 0.00018862 | 0.00018862 | 0.00018862 | 0.0 | 0.00 Modify | 0.74747 | 0.74747 | 0.74747 | 0.0 | 0.22 Other | | 0.09796 | | | 0.03 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: 448260 ave 448260 max 448260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448260 Ave neighs/atom = 112.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396910698295, Press = -0.129655772375145 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13900.522 -13900.522 -14031.538 -14031.538 253.45938 253.45938 47772.898 47772.898 1235.4654 1235.4654 120000 -13897.142 -13897.142 -14028.06 -14028.06 253.27054 253.27054 47793.715 47793.715 936.92051 936.92051 Loop time of 341.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.863 hours/ns, 2.928 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 | 340.51 | 340.51 | 340.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.04 Output | 0.00023501 | 0.00023501 | 0.00023501 | 0.0 | 0.00 Modify | 0.743 | 0.743 | 0.743 | 0.0 | 0.22 Other | | 0.09836 | | | 0.03 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: 448148 ave 448148 max 448148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448148 Ave neighs/atom = 112.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393217040537, Press = -0.19301576273713 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13897.142 -13897.142 -14028.06 -14028.06 253.27054 253.27054 47793.715 47793.715 936.92051 936.92051 121000 -13900.877 -13900.877 -14029.855 -14029.855 249.51697 249.51697 47804.413 47804.413 546.03154 546.03154 Loop time of 339.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.410 hours/ns, 2.942 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 | 338.88 | 338.88 | 338.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.04 Output | 0.00023272 | 0.00023272 | 0.00023272 | 0.0 | 0.00 Modify | 0.74249 | 0.74249 | 0.74249 | 0.0 | 0.22 Other | | 0.09904 | | | 0.03 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: 447296 ave 447296 max 447296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447296 Ave neighs/atom = 111.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388909325081, Press = -0.253314266155332 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13900.877 -13900.877 -14029.855 -14029.855 249.51697 249.51697 47804.413 47804.413 546.03154 546.03154 122000 -13897.633 -13897.633 -14026.388 -14026.388 249.08425 249.08425 47803.304 47803.304 942.53676 942.53676 Loop time of 340.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.684 hours/ns, 2.934 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 | 339.87 | 339.87 | 339.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.04 Output | 0.00018863 | 0.00018863 | 0.00018863 | 0.0 | 0.00 Modify | 0.74253 | 0.74253 | 0.74253 | 0.0 | 0.22 Other | | 0.09887 | | | 0.03 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: 446904 ave 446904 max 446904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446904 Ave neighs/atom = 111.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372642321836, Press = -0.310951421540904 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13897.633 -13897.633 -14026.388 -14026.388 249.08425 249.08425 47803.304 47803.304 942.53676 942.53676 123000 -13895.903 -13895.903 -14027.185 -14027.185 253.97404 253.97404 47828.67 47828.67 148.68168 148.68168 Loop time of 338.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.163 hours/ns, 2.950 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 | 338 | 338 | 338 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.04 Output | 0.00018876 | 0.00018876 | 0.00018876 | 0.0 | 0.00 Modify | 0.7361 | 0.7361 | 0.7361 | 0.0 | 0.22 Other | | 0.09777 | | | 0.03 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: 447168 ave 447168 max 447168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447168 Ave neighs/atom = 111.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370377461782, Press = -0.278948735107461 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13895.903 -13895.903 -14027.185 -14027.185 253.97404 253.97404 47828.67 47828.67 148.68168 148.68168 124000 -13898.696 -13898.696 -14029.009 -14029.009 252.09932 252.09932 47835.022 47835.022 -296.28838 -296.28838 Loop time of 339.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.281 hours/ns, 2.946 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 | 338.42 | 338.42 | 338.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.05 Output | 0.00019284 | 0.00019284 | 0.00019284 | 0.0 | 0.00 Modify | 0.74073 | 0.74073 | 0.74073 | 0.0 | 0.22 Other | | 0.09967 | | | 0.03 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: 446398 ave 446398 max 446398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446398 Ave neighs/atom = 111.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368597131562, Press = -0.0955751360378519 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13898.696 -13898.696 -14029.009 -14029.009 252.09932 252.09932 47835.022 47835.022 -296.28838 -296.28838 125000 -13898.754 -13898.754 -14029.56 -14029.56 253.0528 253.0528 47828.971 47828.971 -170.42691 -170.42691 Loop time of 343.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.343 hours/ns, 2.913 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 | 342.22 | 342.22 | 342.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.04 Output | 0.00018964 | 0.00018964 | 0.00018964 | 0.0 | 0.00 Modify | 0.75706 | 0.75706 | 0.75706 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 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: 445252 ave 445252 max 445252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445252 Ave neighs/atom = 111.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380147485941, Press = -0.0237366941371834 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13898.754 -13898.754 -14029.56 -14029.56 253.0528 253.0528 47828.971 47828.971 -170.42691 -170.42691 126000 -13894.05 -13894.05 -14026.517 -14026.517 256.26635 256.26635 47826.299 47826.299 384.53152 384.53152 Loop time of 343.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.340 hours/ns, 2.914 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 | 342.23 | 342.23 | 342.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.04 Output | 0.00018894 | 0.00018894 | 0.00018894 | 0.0 | 0.00 Modify | 0.74476 | 0.74476 | 0.74476 | 0.0 | 0.22 Other | | 0.09906 | | | 0.03 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: 446056 ave 446056 max 446056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446056 Ave neighs/atom = 111.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383117556476, Press = -0.112707021213031 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13894.05 -13894.05 -14026.517 -14026.517 256.26635 256.26635 47826.299 47826.299 384.53152 384.53152 127000 -13898.867 -13898.867 -14028.733 -14028.733 251.23403 251.23403 47830.126 47830.126 30.472037 30.472037 Loop time of 341.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.778 hours/ns, 2.931 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 | 340.21 | 340.21 | 340.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.04 Output | 0.00019008 | 0.00019008 | 0.00019008 | 0.0 | 0.00 Modify | 0.7437 | 0.7437 | 0.7437 | 0.0 | 0.22 Other | | 0.09799 | | | 0.03 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: 446374 ave 446374 max 446374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446374 Ave neighs/atom = 111.5935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394532880219, Press = -0.336901098003274 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13898.867 -13898.867 -14028.733 -14028.733 251.23403 251.23403 47830.126 47830.126 30.472037 30.472037 128000 -13893.718 -13893.718 -14026.953 -14026.953 257.75087 257.75087 47895.637 47895.637 -1740.2521 -1740.2521 Loop time of 337.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.771 hours/ns, 2.962 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 | 336.6 | 336.6 | 336.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.04 Output | 0.00023968 | 0.00023968 | 0.00023968 | 0.0 | 0.00 Modify | 0.73157 | 0.73157 | 0.73157 | 0.0 | 0.22 Other | | 0.09798 | | | 0.03 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: 446232 ave 446232 max 446232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446232 Ave neighs/atom = 111.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399758304204, Press = -0.427543777445661 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13893.718 -13893.718 -14026.953 -14026.953 257.75087 257.75087 47895.637 47895.637 -1740.2521 -1740.2521 129000 -13898.551 -13898.551 -14027.85 -14027.85 250.13746 250.13746 47866.045 47866.045 -1038.4414 -1038.4414 Loop time of 334.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.866 hours/ns, 2.991 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 | 333.35 | 333.35 | 333.35 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.04 Output | 0.00023182 | 0.00023182 | 0.00023182 | 0.0 | 0.00 Modify | 0.72598 | 0.72598 | 0.72598 | 0.0 | 0.22 Other | | 0.09669 | | | 0.03 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: 443370 ave 443370 max 443370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443370 Ave neighs/atom = 110.8425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405406282373, Press = -0.0468908293222487 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13898.551 -13898.551 -14027.85 -14027.85 250.13746 250.13746 47866.045 47866.045 -1038.4414 -1038.4414 130000 -13896.73 -13896.73 -14027.716 -14027.716 253.40149 253.40149 47866.48 47866.48 -1049.0578 -1049.0578 Loop time of 340.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.531 hours/ns, 2.938 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 | 339.33 | 339.33 | 339.33 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.04 Output | 0.00018804 | 0.00018804 | 0.00018804 | 0.0 | 0.00 Modify | 0.73674 | 0.73674 | 0.73674 | 0.0 | 0.22 Other | | 0.09799 | | | 0.03 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: 444580 ave 444580 max 444580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444580 Ave neighs/atom = 111.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415823685391, Press = 0.0541105546739478 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13896.73 -13896.73 -14027.716 -14027.716 253.40149 253.40149 47866.48 47866.48 -1049.0578 -1049.0578 131000 -13898.558 -13898.558 -14028.454 -14028.454 251.29218 251.29218 47840.742 47840.742 -480.27991 -480.27991 Loop time of 336.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.461 hours/ns, 2.972 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 | 335.47 | 335.47 | 335.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.04 Output | 0.00019104 | 0.00019104 | 0.00019104 | 0.0 | 0.00 Modify | 0.73586 | 0.73586 | 0.73586 | 0.0 | 0.22 Other | | 0.09837 | | | 0.03 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: 444830 ave 444830 max 444830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444830 Ave neighs/atom = 111.2075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410799662334, Press = 0.190366145915726 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13898.558 -13898.558 -14028.454 -14028.454 251.29218 251.29218 47840.742 47840.742 -480.27991 -480.27991 132000 -13900.932 -13900.932 -14030.076 -14030.076 249.83635 249.83635 47833.506 47833.506 -450.08517 -450.08517 Loop time of 336.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.534 hours/ns, 2.970 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 | 335.74 | 335.74 | 335.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.04 Output | 0.00018808 | 0.00018808 | 0.00018808 | 0.0 | 0.00 Modify | 0.73383 | 0.73383 | 0.73383 | 0.0 | 0.22 Other | | 0.09733 | | | 0.03 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: 445552 ave 445552 max 445552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445552 Ave neighs/atom = 111.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407593833103, Press = 0.227785747992161 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13900.932 -13900.932 -14030.076 -14030.076 249.83635 249.83635 47833.506 47833.506 -450.08517 -450.08517 133000 -13898.469 -13898.469 -14029.532 -14029.532 253.54931 253.54931 47827.878 47827.878 -72.396707 -72.396707 Loop time of 340.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.586 hours/ns, 2.937 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 | 339.51 | 339.51 | 339.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.04 Output | 0.00018765 | 0.00018765 | 0.00018765 | 0.0 | 0.00 Modify | 0.74754 | 0.74754 | 0.74754 | 0.0 | 0.22 Other | | 0.09813 | | | 0.03 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: 445926 ave 445926 max 445926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445926 Ave neighs/atom = 111.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406365899091, Press = 0.259866616489088 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13898.469 -13898.469 -14029.532 -14029.532 253.54931 253.54931 47827.878 47827.878 -72.396707 -72.396707 134000 -13900.335 -13900.335 -14031.123 -14031.123 253.01847 253.01847 47800.524 47800.524 602.96102 602.96102 Loop time of 343.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.293 hours/ns, 2.915 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 | 342.05 | 342.05 | 342.05 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.04 Output | 0.00018704 | 0.00018704 | 0.00018704 | 0.0 | 0.00 Modify | 0.75331 | 0.75331 | 0.75331 | 0.0 | 0.22 Other | | 0.09946 | | | 0.03 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: 446438 ave 446438 max 446438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446438 Ave neighs/atom = 111.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390185618676, Press = 0.217437814411917 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13900.335 -13900.335 -14031.123 -14031.123 253.01847 253.01847 47800.524 47800.524 602.96102 602.96102 135000 -13895.369 -13895.369 -14028.213 -14028.213 256.99575 256.99575 47792.675 47792.675 1174.7598 1174.7598 Loop time of 342.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.142 hours/ns, 2.920 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 | 341.52 | 341.52 | 341.52 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.04 Output | 0.00018628 | 0.00018628 | 0.00018628 | 0.0 | 0.00 Modify | 0.74479 | 0.74479 | 0.74479 | 0.0 | 0.22 Other | | 0.09876 | | | 0.03 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: 447526 ave 447526 max 447526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447526 Ave neighs/atom = 111.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383708810177, Press = 0.170813168759209 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13895.369 -13895.369 -14028.213 -14028.213 256.99575 256.99575 47792.675 47792.675 1174.7598 1174.7598 136000 -13900.14 -13900.14 -14031.413 -14031.413 253.95738 253.95738 47755.172 47755.172 1771.6397 1771.6397 Loop time of 345.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 96.060 hours/ns, 2.892 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 | 344.8 | 344.8 | 344.8 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.04 Output | 0.00022967 | 0.00022967 | 0.00022967 | 0.0 | 0.00 Modify | 0.76008 | 0.76008 | 0.76008 | 0.0 | 0.22 Other | | 0.09872 | | | 0.03 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: 447350 ave 447350 max 447350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447350 Ave neighs/atom = 111.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389281804853, Press = 0.000168708183759024 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13900.14 -13900.14 -14031.413 -14031.413 253.95738 253.95738 47755.172 47755.172 1771.6397 1771.6397 137000 -13898.449 -13898.449 -14029.879 -14029.879 254.2605 254.2605 47765.402 47765.402 1693.0157 1693.0157 Loop time of 340.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.652 hours/ns, 2.935 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 | 339.75 | 339.75 | 339.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.74065 | 0.74065 | 0.74065 | 0.0 | 0.22 Other | | 0.09876 | | | 0.03 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: 448642 ave 448642 max 448642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448642 Ave neighs/atom = 112.1605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386570616466, Press = -0.180602500827702 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13898.449 -13898.449 -14029.879 -14029.879 254.2605 254.2605 47765.402 47765.402 1693.0157 1693.0157 138000 -13900.94 -13900.94 -14029.769 -14029.769 249.22893 249.22893 47797.217 47797.217 739.90446 739.90446 Loop time of 343.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.293 hours/ns, 2.915 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 | 342.06 | 342.06 | 342.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.04 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.74589 | 0.74589 | 0.74589 | 0.0 | 0.22 Other | | 0.09868 | | | 0.03 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: 448196 ave 448196 max 448196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448196 Ave neighs/atom = 112.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368607347593, Press = -0.179269232749847 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13900.94 -13900.94 -14029.769 -14029.769 249.22893 249.22893 47797.217 47797.217 739.90446 739.90446 139000 -13896.66 -13896.66 -14026.643 -14026.643 251.46223 251.46223 47827.237 47827.237 329.75259 329.75259 Loop time of 342.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.213 hours/ns, 2.917 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 | 341.77 | 341.77 | 341.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.04 Output | 0.00019371 | 0.00019371 | 0.00019371 | 0.0 | 0.00 Modify | 0.7465 | 0.7465 | 0.7465 | 0.0 | 0.22 Other | | 0.09823 | | | 0.03 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: 447110 ave 447110 max 447110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447110 Ave neighs/atom = 111.7775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365976713506, Press = -0.110175820476908 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13896.66 -13896.66 -14026.643 -14026.643 251.46223 251.46223 47827.237 47827.237 329.75259 329.75259 140000 -13896.357 -13896.357 -14029.607 -14029.607 257.78109 257.78109 47846.487 47846.487 -621.96834 -621.96834 Loop time of 345.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.844 hours/ns, 2.898 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 | 344.04 | 344.04 | 344.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.04 Output | 0.0001883 | 0.0001883 | 0.0001883 | 0.0 | 0.00 Modify | 0.75044 | 0.75044 | 0.75044 | 0.0 | 0.22 Other | | 0.09779 | | | 0.03 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: 446010 ave 446010 max 446010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446010 Ave neighs/atom = 111.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36965556461, Press = -0.0887427257624507 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13896.357 -13896.357 -14029.607 -14029.607 257.78109 257.78109 47846.487 47846.487 -621.96834 -621.96834 141000 -13901.365 -13901.365 -14030.999 -14030.999 250.78536 250.78536 47828.698 47828.698 -389.02952 -389.02952 Loop time of 339.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.423 hours/ns, 2.942 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 | 338.93 | 338.93 | 338.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.04 Output | 0.00018792 | 0.00018792 | 0.00018792 | 0.0 | 0.00 Modify | 0.7431 | 0.7431 | 0.7431 | 0.0 | 0.22 Other | | 0.09857 | | | 0.03 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: 445242 ave 445242 max 445242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445242 Ave neighs/atom = 111.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372369191884, Press = -0.119818213335534 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13901.365 -13901.365 -14030.999 -14030.999 250.78536 250.78536 47828.698 47828.698 -389.02952 -389.02952 142000 -13896.174 -13896.174 -14029.382 -14029.382 257.70062 257.70062 47865.531 47865.531 -1107.0577 -1107.0577 Loop time of 339.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.382 hours/ns, 2.943 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 | 338.79 | 338.79 | 338.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.04 Output | 0.00030203 | 0.00030203 | 0.00030203 | 0.0 | 0.00 Modify | 0.73762 | 0.73762 | 0.73762 | 0.0 | 0.22 Other | | 0.09844 | | | 0.03 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: 445950 ave 445950 max 445950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445950 Ave neighs/atom = 111.4875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367933387744, Press = -0.233659988781766 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13896.174 -13896.174 -14029.382 -14029.382 257.70062 257.70062 47865.531 47865.531 -1107.0577 -1107.0577 143000 -13899.809 -13899.809 -14028.873 -14028.873 249.68456 249.68456 47875.791 47875.791 -1393.1539 -1393.1539 Loop time of 340.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.662 hours/ns, 2.934 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 | 339.79 | 339.79 | 339.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.04 Output | 0.0001916 | 0.0001916 | 0.0001916 | 0.0 | 0.00 Modify | 0.73945 | 0.73945 | 0.73945 | 0.0 | 0.22 Other | | 0.09903 | | | 0.03 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: 444904 ave 444904 max 444904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444904 Ave neighs/atom = 111.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371429209645, Press = -0.203823004475215 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13899.809 -13899.809 -14028.873 -14028.873 249.68456 249.68456 47875.791 47875.791 -1393.1539 -1393.1539 144000 -13900.254 -13900.254 -14029.454 -14029.454 249.94483 249.94483 47875.59 47875.59 -1410.3009 -1410.3009 Loop time of 340.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.465 hours/ns, 2.941 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 | 339.08 | 339.08 | 339.08 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.04 Output | 0.00023886 | 0.00023886 | 0.00023886 | 0.0 | 0.00 Modify | 0.74236 | 0.74236 | 0.74236 | 0.0 | 0.22 Other | | 0.09825 | | | 0.03 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: 444148 ave 444148 max 444148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444148 Ave neighs/atom = 111.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374598358872, Press = -0.217853329458632 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13900.254 -13900.254 -14029.454 -14029.454 249.94483 249.94483 47875.59 47875.59 -1410.3009 -1410.3009 145000 -13898.314 -13898.314 -14028.342 -14028.342 251.54737 251.54737 47869.057 47869.057 -1124.0635 -1124.0635 Loop time of 335.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.110 hours/ns, 2.983 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 | 334.22 | 334.22 | 334.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.04 Output | 0.00018993 | 0.00018993 | 0.00018993 | 0.0 | 0.00 Modify | 0.72845 | 0.72845 | 0.72845 | 0.0 | 0.22 Other | | 0.09736 | | | 0.03 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: 444540 ave 444540 max 444540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444540 Ave neighs/atom = 111.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361108792558, Press = -0.0859585491231412 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13898.314 -13898.314 -14028.342 -14028.342 251.54737 251.54737 47869.057 47869.057 -1124.0635 -1124.0635 146000 -13898.688 -13898.688 -14029.961 -14029.961 253.95744 253.95744 47855.083 47855.083 -916.24384 -916.24384 Loop time of 341.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.959 hours/ns, 2.925 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 | 340.85 | 340.85 | 340.85 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.04 Output | 0.00018737 | 0.00018737 | 0.00018737 | 0.0 | 0.00 Modify | 0.74718 | 0.74718 | 0.74718 | 0.0 | 0.22 Other | | 0.09846 | | | 0.03 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: 444584 ave 444584 max 444584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444584 Ave neighs/atom = 111.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362641495053, Press = 0.0823989242883433 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13898.688 -13898.688 -14029.961 -14029.961 253.95744 253.95744 47855.083 47855.083 -916.24384 -916.24384 147000 -13894.853 -13894.853 -14028.641 -14028.641 258.82164 258.82164 47850.786 47850.786 -589.88019 -589.88019 Loop time of 344.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.626 hours/ns, 2.905 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 | 343.25 | 343.25 | 343.25 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.04 Output | 0.0001886 | 0.0001886 | 0.0001886 | 0.0 | 0.00 Modify | 0.75426 | 0.75426 | 0.75426 | 0.0 | 0.22 Other | | 0.09864 | | | 0.03 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: 445282 ave 445282 max 445282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445282 Ave neighs/atom = 111.3205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369955802835, Press = 0.0546188244041408 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13894.853 -13894.853 -14028.641 -14028.641 258.82164 258.82164 47850.786 47850.786 -589.88019 -589.88019 148000 -13899.243 -13899.243 -14029.265 -14029.265 251.53641 251.53641 47823.062 47823.062 7.8942887 7.8942887 Loop time of 342.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.148 hours/ns, 2.919 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 | 341.53 | 341.53 | 341.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.04 Output | 0.00018872 | 0.00018872 | 0.00018872 | 0.0 | 0.00 Modify | 0.75065 | 0.75065 | 0.75065 | 0.0 | 0.22 Other | | 0.09879 | | | 0.03 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: 445422 ave 445422 max 445422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445422 Ave neighs/atom = 111.3555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364483913772, Press = 0.0405890784736175 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13899.243 -13899.243 -14029.265 -14029.265 251.53641 251.53641 47823.062 47823.062 7.8942887 7.8942887 149000 -13900.437 -13900.437 -14031.575 -14031.575 253.69538 253.69538 47815.438 47815.438 102.23437 102.23437 Loop time of 346.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.361 hours/ns, 2.883 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 | 345.89 | 345.89 | 345.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.04 Output | 0.00018927 | 0.00018927 | 0.00018927 | 0.0 | 0.00 Modify | 0.75632 | 0.75632 | 0.75632 | 0.0 | 0.22 Other | | 0.0998 | | | 0.03 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: 446406 ave 446406 max 446406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446406 Ave neighs/atom = 111.6015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35865827841, Press = 0.0118800677065635 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13900.437 -13900.437 -14031.575 -14031.575 253.69538 253.69538 47815.438 47815.438 102.23437 102.23437 150000 -13896.366 -13896.366 -14027.675 -14027.675 254.02677 254.02677 47808.899 47808.899 706.91213 706.91213 Loop time of 345.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.954 hours/ns, 2.895 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 | 344.42 | 344.42 | 344.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.04 Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 Modify | 0.76285 | 0.76285 | 0.76285 | 0.0 | 0.22 Other | | 0.1004 | | | 0.03 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: 446460 ave 446460 max 446460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446460 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 47826.8602025326 LAMMPS calculation completed