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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5175609808 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_856956178669_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.518 23483.518 2975.1534 2975.1534 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 Loop time of 112.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.259 hours/ns, 8.886 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.94 | 111.94 | 111.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087949 | 0.087949 | 0.087949 | 0.0 | 0.08 Output | 0.00025975 | 0.00025975 | 0.00025975 | 0.0 | 0.00 Modify | 0.43909 | 0.43909 | 0.43909 | 0.0 | 0.39 Other | | 0.06272 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 Loop time of 114.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.686 hours/ns, 8.767 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.49 | 113.49 | 113.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086422 | 0.086422 | 0.086422 | 0.0 | 0.08 Output | 0.00020896 | 0.00020896 | 0.00020896 | 0.0 | 0.00 Modify | 0.42878 | 0.42878 | 0.42878 | 0.0 | 0.38 Other | | 0.063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116622 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 Loop time of 112.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.284 hours/ns, 8.879 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 | 112.06 | 112.06 | 112.06 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081935 | 0.081935 | 0.081935 | 0.0 | 0.07 Output | 0.00020326 | 0.00020326 | 0.00020326 | 0.0 | 0.00 Modify | 0.4179 | 0.4179 | 0.4179 | 0.0 | 0.37 Other | | 0.06236 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116734 ave 116734 max 116734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116734 Ave neighs/atom = 58.367 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 Loop time of 103.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.752 hours/ns, 9.661 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 | 103 | 103 | 103 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077534 | 0.077534 | 0.077534 | 0.0 | 0.07 Output | 0.00020363 | 0.00020363 | 0.00020363 | 0.0 | 0.00 Modify | 0.37393 | 0.37393 | 0.37393 | 0.0 | 0.36 Other | | 0.05863 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116572 ave 116572 max 116572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116572 Ave neighs/atom = 58.286 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 Loop time of 97.1812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.995 hours/ns, 10.290 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 | 96.712 | 96.712 | 96.712 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075312 | 0.075312 | 0.075312 | 0.0 | 0.08 Output | 0.00016506 | 0.00016506 | 0.00016506 | 0.0 | 0.00 Modify | 0.33979 | 0.33979 | 0.33979 | 0.0 | 0.35 Other | | 0.05397 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116590 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.065374030099, Press = -205.797915394021 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 Loop time of 112.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.294 hours/ns, 8.876 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.06 | 112.06 | 112.06 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083797 | 0.083797 | 0.083797 | 0.0 | 0.07 Output | 0.00016896 | 0.00016896 | 0.00016896 | 0.0 | 0.00 Modify | 0.44522 | 0.44522 | 0.44522 | 0.0 | 0.40 Other | | 0.06509 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116536 ave 116536 max 116536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116536 Ave neighs/atom = 58.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.965465448845, Press = 26.9822301122782 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 Loop time of 112.718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.311 hours/ns, 8.872 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 | 112.13 | 112.13 | 112.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082562 | 0.082562 | 0.082562 | 0.0 | 0.07 Output | 0.00020765 | 0.00020765 | 0.00020765 | 0.0 | 0.00 Modify | 0.442 | 0.442 | 0.442 | 0.0 | 0.39 Other | | 0.06427 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 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: 116676 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.551238019239, Press = -34.5738408983668 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 Loop time of 112.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.176 hours/ns, 8.910 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 | 111.65 | 111.65 | 111.65 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082641 | 0.082641 | 0.082641 | 0.0 | 0.07 Output | 0.00020475 | 0.00020475 | 0.00020475 | 0.0 | 0.00 Modify | 0.442 | 0.442 | 0.442 | 0.0 | 0.39 Other | | 0.06404 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116542 ave 116542 max 116542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116542 Ave neighs/atom = 58.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.601728994119, Press = 0.596042914891607 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 Loop time of 112.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.244 hours/ns, 8.890 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 | 111.89 | 111.89 | 111.89 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083661 | 0.083661 | 0.083661 | 0.0 | 0.07 Output | 0.00025162 | 0.00025162 | 0.00025162 | 0.0 | 0.00 Modify | 0.44418 | 0.44418 | 0.44418 | 0.0 | 0.39 Other | | 0.06317 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116512 ave 116512 max 116512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116512 Ave neighs/atom = 58.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.4798689657, Press = 4.9266697203721 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 Loop time of 102.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.438 hours/ns, 9.768 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 | 101.86 | 101.86 | 101.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077669 | 0.077669 | 0.077669 | 0.0 | 0.08 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.38817 | 0.38817 | 0.38817 | 0.0 | 0.38 Other | | 0.0571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116620 ave 116620 max 116620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116620 Ave neighs/atom = 58.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.821112315713, Press = -9.3285723959869 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 Loop time of 96.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 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 | 95.679 | 95.679 | 95.679 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073193 | 0.073193 | 0.073193 | 0.0 | 0.08 Output | 0.00016695 | 0.00016695 | 0.00016695 | 0.0 | 0.00 Modify | 0.35483 | 0.35483 | 0.35483 | 0.0 | 0.37 Other | | 0.05478 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116530 ave 116530 max 116530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116530 Ave neighs/atom = 58.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.40572978542, Press = 7.51235473945314 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 Loop time of 96.7435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.873 hours/ns, 10.337 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 | 96.257 | 96.257 | 96.257 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075257 | 0.075257 | 0.075257 | 0.0 | 0.08 Output | 0.00016512 | 0.00016512 | 0.00016512 | 0.0 | 0.00 Modify | 0.35713 | 0.35713 | 0.35713 | 0.0 | 0.37 Other | | 0.0541 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116578 ave 116578 max 116578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116578 Ave neighs/atom = 58.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.518664707911, Press = -7.93815134005709 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 Loop time of 96.9688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.936 hours/ns, 10.313 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 | 96.481 | 96.481 | 96.481 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075677 | 0.075677 | 0.075677 | 0.0 | 0.08 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.35901 | 0.35901 | 0.35901 | 0.0 | 0.37 Other | | 0.05331 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116568 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.4552178306, Press = 0.897256896733037 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 Loop time of 96.7413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.873 hours/ns, 10.337 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 | 96.254 | 96.254 | 96.254 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076012 | 0.076012 | 0.076012 | 0.0 | 0.08 Output | 0.00016815 | 0.00016815 | 0.00016815 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.37 Other | | 0.05365 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116622 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.57609634395, Press = -0.32730954884174 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82803 -188.82803 Loop time of 96.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.914 hours/ns, 10.321 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 | 96.404 | 96.404 | 96.404 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075058 | 0.075058 | 0.075058 | 0.0 | 0.08 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 0.37 Other | | 0.05362 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 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: 116590 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.467822112459, Press = -2.79817307375951 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82803 -188.82803 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88802 -201.88802 Loop time of 112.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.365 hours/ns, 8.856 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.32 | 112.32 | 112.32 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083601 | 0.083601 | 0.083601 | 0.0 | 0.07 Output | 0.00016849 | 0.00016849 | 0.00016849 | 0.0 | 0.00 Modify | 0.44343 | 0.44343 | 0.44343 | 0.0 | 0.39 Other | | 0.06243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 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: 116514 ave 116514 max 116514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116514 Ave neighs/atom = 58.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.49617080304, Press = 1.51682997680988 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88802 -201.88802 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9785 2495.9785 Loop time of 113.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.513 hours/ns, 8.815 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.85 | 112.85 | 112.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084639 | 0.084639 | 0.084639 | 0.0 | 0.07 Output | 0.00016874 | 0.00016874 | 0.00016874 | 0.0 | 0.00 Modify | 0.44659 | 0.44659 | 0.44659 | 0.0 | 0.39 Other | | 0.06276 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 61 ave 2961 max 2961 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: 116914 ave 116914 max 116914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116914 Ave neighs/atom = 58.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903394269608, Press = -2.38569252839105 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8413.1819 -8413.1819 -8495.6687 -8495.6687 319.23265 319.23265 23721.94 23721.94 1586.6045 1586.6045 18000 -8417.2798 -8417.2798 -8496.6084 -8496.6084 307.01007 307.01007 23742.483 23742.483 -267.38517 -267.38517 Loop time of 106.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.677 hours/ns, 9.360 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 | 106.28 | 106.28 | 106.28 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080509 | 0.080509 | 0.080509 | 0.0 | 0.08 Output | 0.00020429 | 0.00020429 | 0.00020429 | 0.0 | 0.00 Modify | 0.41443 | 0.41443 | 0.41443 | 0.0 | 0.39 Other | | 0.05992 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116838 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743864912831, Press = 1.04397191550011 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8417.2798 -8417.2798 -8496.6084 -8496.6084 307.01007 307.01007 23742.483 23742.483 -267.38517 -267.38517 19000 -8413.3162 -8413.3162 -8495.4683 -8495.4683 317.93743 317.93743 23761.244 23761.244 -1229.9738 -1229.9738 Loop time of 102.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.471 hours/ns, 9.756 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 | 101.97 | 101.97 | 101.97 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078644 | 0.078644 | 0.078644 | 0.0 | 0.08 Output | 0.00017445 | 0.00017445 | 0.00017445 | 0.0 | 0.00 Modify | 0.39506 | 0.39506 | 0.39506 | 0.0 | 0.39 Other | | 0.05767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765300625551, Press = 1.57656413268182 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8413.3162 -8413.3162 -8495.4683 -8495.4683 317.93743 317.93743 23761.244 23761.244 -1229.9738 -1229.9738 20000 -8415.5727 -8415.5727 -8496.8197 -8496.8197 314.43428 314.43428 23762.285 23762.285 -1628.8766 -1628.8766 Loop time of 113.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.506 hours/ns, 8.817 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 | 112.82 | 112.82 | 112.82 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086238 | 0.086238 | 0.086238 | 0.0 | 0.08 Output | 0.00022713 | 0.00022713 | 0.00022713 | 0.0 | 0.00 Modify | 0.45335 | 0.45335 | 0.45335 | 0.0 | 0.40 Other | | 0.06244 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116764 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.574451549928, Press = 3.77070007424794 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8415.5727 -8415.5727 -8496.8197 -8496.8197 314.43428 314.43428 23762.285 23762.285 -1628.8766 -1628.8766 21000 -8412.6858 -8412.6858 -8495.1729 -8495.1729 319.23367 319.23367 23776.61 23776.61 -2295.243 -2295.243 Loop time of 113.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.390 hours/ns, 8.849 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 | 112.41 | 112.41 | 112.41 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084251 | 0.084251 | 0.084251 | 0.0 | 0.07 Output | 0.00017159 | 0.00017159 | 0.00017159 | 0.0 | 0.00 Modify | 0.44772 | 0.44772 | 0.44772 | 0.0 | 0.40 Other | | 0.06278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116794 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.66295119504, Press = 5.70658184740793 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8412.6858 -8412.6858 -8495.1729 -8495.1729 319.23367 319.23367 23776.61 23776.61 -2295.243 -2295.243 22000 -8414.0842 -8414.0842 -8494.2825 -8494.2825 310.37595 310.37595 23779.985 23779.985 -2499.3985 -2499.3985 Loop time of 113.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.407 hours/ns, 8.844 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 | 112.47 | 112.47 | 112.47 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083667 | 0.083667 | 0.083667 | 0.0 | 0.07 Output | 0.00024069 | 0.00024069 | 0.00024069 | 0.0 | 0.00 Modify | 0.44661 | 0.44661 | 0.44661 | 0.0 | 0.40 Other | | 0.06326 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116772 ave 116772 max 116772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116772 Ave neighs/atom = 58.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73986353094, Press = 9.15929139282583 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8414.0842 -8414.0842 -8494.2825 -8494.2825 310.37595 310.37595 23779.985 23779.985 -2499.3985 -2499.3985 23000 -8415.4423 -8415.4423 -8496.5833 -8496.5833 314.02401 314.02401 23738.237 23738.237 194.48703 194.48703 Loop time of 112.904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.362 hours/ns, 8.857 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 | 112.31 | 112.31 | 112.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084531 | 0.084531 | 0.084531 | 0.0 | 0.07 Output | 0.00017284 | 0.00017284 | 0.00017284 | 0.0 | 0.00 Modify | 0.444 | 0.444 | 0.444 | 0.0 | 0.39 Other | | 0.06298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 116784 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939156244401, Press = 7.20694844008975 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8415.4423 -8415.4423 -8496.5833 -8496.5833 314.02401 314.02401 23738.237 23738.237 194.48703 194.48703 24000 -8412.7455 -8412.7455 -8494.1814 -8494.1814 315.1654 315.1654 23739.776 23739.776 512.15768 512.15768 Loop time of 112.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.355 hours/ns, 8.859 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 | 112.29 | 112.29 | 112.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083077 | 0.083077 | 0.083077 | 0.0 | 0.07 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.44566 | 0.44566 | 0.44566 | 0.0 | 0.39 Other | | 0.06299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033348386652, Press = 4.79019614567677 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8412.7455 -8412.7455 -8494.1814 -8494.1814 315.1654 315.1654 23739.776 23739.776 512.15768 512.15768 25000 -8415.0946 -8415.0946 -8496.4965 -8496.4965 315.03376 315.03376 23729.054 23729.054 817.03493 817.03493 Loop time of 112.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.337 hours/ns, 8.864 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 | 112.22 | 112.22 | 112.22 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083551 | 0.083551 | 0.083551 | 0.0 | 0.07 Output | 0.00017408 | 0.00017408 | 0.00017408 | 0.0 | 0.00 Modify | 0.44551 | 0.44551 | 0.44551 | 0.0 | 0.39 Other | | 0.06274 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116776 ave 116776 max 116776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116776 Ave neighs/atom = 58.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132864167864, Press = 4.4683920319073 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8415.0946 -8415.0946 -8496.4965 -8496.4965 315.03376 315.03376 23729.054 23729.054 817.03493 817.03493 26000 -8411.288 -8411.288 -8495.2533 -8495.2533 324.95426 324.95426 23710.279 23710.279 2511.3892 2511.3892 Loop time of 113.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.419 hours/ns, 8.841 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 | 112.52 | 112.52 | 112.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083654 | 0.083654 | 0.083654 | 0.0 | 0.07 Output | 0.0002293 | 0.0002293 | 0.0002293 | 0.0 | 0.00 Modify | 0.44677 | 0.44677 | 0.44677 | 0.0 | 0.39 Other | | 0.06272 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116858 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168952329448, Press = 3.72302029919308 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8411.288 -8411.288 -8495.2533 -8495.2533 324.95426 324.95426 23710.279 23710.279 2511.3892 2511.3892 27000 -8415.3965 -8415.3965 -8496.498 -8496.498 313.87105 313.87105 23687.361 23687.361 3824.2636 3824.2636 Loop time of 113.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.419 hours/ns, 8.841 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 | 112.52 | 112.52 | 112.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083012 | 0.083012 | 0.083012 | 0.0 | 0.07 Output | 0.0002166 | 0.0002166 | 0.0002166 | 0.0 | 0.00 Modify | 0.43974 | 0.43974 | 0.43974 | 0.0 | 0.39 Other | | 0.06213 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116872 ave 116872 max 116872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116872 Ave neighs/atom = 58.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186127475459, Press = 1.45068344468856 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: fullll, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.6134 -8436.6134 -8507.5688 -8507.5688 274.60492 274.60492 23690.484 23690.484 1132.688 1132.688 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 Loop time of 113.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.543 hours/ns, 8.806 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08241 | 0.08241 | 0.08241 | 0.0 | 0.07 Output | 0.00021232 | 0.00021232 | 0.00021232 | 0.0 | 0.00 Modify | 0.44127 | 0.44127 | 0.44127 | 0.0 | 0.39 Other | | 0.06243 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116598 ave 116598 max 116598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116598 Ave neighs/atom = 58.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.538158881656, Press = -0.529168171407699 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 Loop time of 113.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.584 hours/ns, 8.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.11 | 113.11 | 113.11 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083623 | 0.083623 | 0.083623 | 0.0 | 0.07 Output | 0.00016748 | 0.00016748 | 0.00016748 | 0.0 | 0.00 Modify | 0.44506 | 0.44506 | 0.44506 | 0.0 | 0.39 Other | | 0.06401 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116618 ave 116618 max 116618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116618 Ave neighs/atom = 58.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.521853150239, Press = -1.7507439119854 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 Loop time of 113.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.527 hours/ns, 8.811 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 | 112.91 | 112.91 | 112.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082723 | 0.082723 | 0.082723 | 0.0 | 0.07 Output | 0.00021326 | 0.00021326 | 0.00021326 | 0.0 | 0.00 Modify | 0.43851 | 0.43851 | 0.43851 | 0.0 | 0.39 Other | | 0.06267 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.54778259868, Press = -0.815832820656344 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 Loop time of 104.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.065 hours/ns, 9.557 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 | 104.1 | 104.1 | 104.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07742 | 0.07742 | 0.07742 | 0.0 | 0.07 Output | 0.00016528 | 0.00016528 | 0.00016528 | 0.0 | 0.00 Modify | 0.39554 | 0.39554 | 0.39554 | 0.0 | 0.38 Other | | 0.059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116642 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63703758404, Press = -0.0631694301171569 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 Loop time of 96.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.388 | 96.388 | 96.388 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073188 | 0.073188 | 0.073188 | 0.0 | 0.08 Output | 0.00016755 | 0.00016755 | 0.00016755 | 0.0 | 0.00 Modify | 0.35772 | 0.35772 | 0.35772 | 0.0 | 0.37 Other | | 0.05685 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691090784212, Press = -1.72713763864925 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 Loop time of 109.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.425 hours/ns, 9.130 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.97 | 108.97 | 108.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07999 | 0.07999 | 0.07999 | 0.0 | 0.07 Output | 0.00016836 | 0.00016836 | 0.00016836 | 0.0 | 0.00 Modify | 0.42246 | 0.42246 | 0.42246 | 0.0 | 0.39 Other | | 0.06118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116648 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696614545563, Press = -1.49138202014318 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 Loop time of 113.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.421 hours/ns, 8.841 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 | 112.53 | 112.53 | 112.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082587 | 0.082587 | 0.082587 | 0.0 | 0.07 Output | 0.00022877 | 0.00022877 | 0.00022877 | 0.0 | 0.00 Modify | 0.44479 | 0.44479 | 0.44479 | 0.0 | 0.39 Other | | 0.06268 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 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: 116624 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711312427819, Press = 0.937960895683406 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 Loop time of 102.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 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 | 102.42 | 102.42 | 102.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077136 | 0.077136 | 0.077136 | 0.0 | 0.07 Output | 0.00016875 | 0.00016875 | 0.00016875 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 0.38 Other | | 0.05696 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 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: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760799554314, Press = -2.16651823376417 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 Loop time of 96.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.848 hours/ns, 10.346 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 | 96.171 | 96.171 | 96.171 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.07 Output | 0.00016841 | 0.00016841 | 0.00016841 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.37 Other | | 0.05456 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116588 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828181012291, Press = -2.07263921233381 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 Loop time of 96.5528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 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 | 96.06 | 96.06 | 96.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079882 | 0.079882 | 0.079882 | 0.0 | 0.08 Output | 0.00017484 | 0.00017484 | 0.00017484 | 0.0 | 0.00 Modify | 0.35894 | 0.35894 | 0.35894 | 0.0 | 0.37 Other | | 0.05413 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116662 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868931508053, Press = 0.820187454703778 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 Loop time of 96.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 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 | 96.086 | 96.086 | 96.086 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072844 | 0.072844 | 0.072844 | 0.0 | 0.08 Output | 0.00016824 | 0.00016824 | 0.00016824 | 0.0 | 0.00 Modify | 0.35516 | 0.35516 | 0.35516 | 0.0 | 0.37 Other | | 0.0554 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116644 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935044262803, Press = -1.71669470158105 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 Loop time of 96.3937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.776 hours/ns, 10.374 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 | 95.912 | 95.912 | 95.912 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.07 Output | 0.00016812 | 0.00016812 | 0.00016812 | 0.0 | 0.00 Modify | 0.35481 | 0.35481 | 0.35481 | 0.0 | 0.37 Other | | 0.0547 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116646 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916715696177, Press = -1.52831902868397 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 Loop time of 96.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.745 hours/ns, 10.386 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 | 95.801 | 95.801 | 95.801 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0727 | 0.0727 | 0.0727 | 0.0 | 0.08 Output | 0.00016812 | 0.00016812 | 0.00016812 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.37 Other | | 0.05498 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116686 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977622602836, Press = 3.30341261156884 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 Loop time of 96.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.731 hours/ns, 10.392 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 | 95.75 | 95.75 | 95.75 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072176 | 0.072176 | 0.072176 | 0.0 | 0.08 Output | 0.00016823 | 0.00016823 | 0.00016823 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 0.37 Other | | 0.05478 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 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: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00100633413, Press = -1.27608098653536 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 Loop time of 96.1193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 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 | 95.638 | 95.638 | 95.638 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07177 | 0.07177 | 0.07177 | 0.0 | 0.07 Output | 0.00016811 | 0.00016811 | 0.00016811 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 0.37 Other | | 0.05463 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 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: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084842236216, Press = -1.46174901063793 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 Loop time of 96.2865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 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 | 95.804 | 95.804 | 95.804 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072652 | 0.072652 | 0.072652 | 0.0 | 0.08 Output | 0.00016795 | 0.00016795 | 0.00016795 | 0.0 | 0.00 Modify | 0.35557 | 0.35557 | 0.35557 | 0.0 | 0.37 Other | | 0.05448 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116636 ave 116636 max 116636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116636 Ave neighs/atom = 58.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.072843731782, Press = 0.42492705038143 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 Loop time of 96.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 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 | 96.035 | 96.035 | 96.035 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073493 | 0.073493 | 0.073493 | 0.0 | 0.08 Output | 0.00016939 | 0.00016939 | 0.00016939 | 0.0 | 0.00 Modify | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.37 Other | | 0.05475 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116688 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030660634573, Press = -0.877934288091088 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 Loop time of 96.3255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.757 hours/ns, 10.381 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 | 95.842 | 95.842 | 95.842 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072898 | 0.072898 | 0.072898 | 0.0 | 0.08 Output | 0.00016939 | 0.00016939 | 0.00016939 | 0.0 | 0.00 Modify | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.37 Other | | 0.05473 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116556 ave 116556 max 116556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116556 Ave neighs/atom = 58.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988282859684, Press = -1.55263758771999 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 Loop time of 96.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 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 | 95.9 | 95.9 | 95.9 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073207 | 0.073207 | 0.073207 | 0.0 | 0.08 Output | 0.00020558 | 0.00020558 | 0.00020558 | 0.0 | 0.00 Modify | 0.35562 | 0.35562 | 0.35562 | 0.0 | 0.37 Other | | 0.05446 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958993703157, Press = 1.78501343471826 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 Loop time of 96.4529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 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 | 95.97 | 95.97 | 95.97 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072634 | 0.072634 | 0.072634 | 0.0 | 0.08 Output | 0.00016905 | 0.00016905 | 0.00016905 | 0.0 | 0.00 Modify | 0.35516 | 0.35516 | 0.35516 | 0.0 | 0.37 Other | | 0.05457 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017853843853, Press = -0.564035265059979 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 Loop time of 96.3884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.775 hours/ns, 10.375 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 | 95.906 | 95.906 | 95.906 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072456 | 0.072456 | 0.072456 | 0.0 | 0.08 Output | 0.00016991 | 0.00016991 | 0.00016991 | 0.0 | 0.00 Modify | 0.35575 | 0.35575 | 0.35575 | 0.0 | 0.37 Other | | 0.05415 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 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: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052768624272, Press = -1.15846505724166 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 49000 -8437.7708 -8437.7708 -8506.9129 -8506.9129 267.5874 267.5874 23692.34 23692.34 1079.7575 1079.7575 Loop time of 96.3045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.751 hours/ns, 10.384 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 | 95.822 | 95.822 | 95.822 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072793 | 0.072793 | 0.072793 | 0.0 | 0.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.35556 | 0.35556 | 0.35556 | 0.0 | 0.37 Other | | 0.05402 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116650 ave 116650 max 116650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116650 Ave neighs/atom = 58.325 Neighbor list builds = 0 Dangerous builds = 0 23708.0771205042 LAMMPS calculation completed