LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2072910155 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_266134052596_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.207 43614.207 4217.5015 4217.5015 1000 -17441.154 -17441.154 -17616.237 -17616.237 338.7113 338.7113 44027.472 44027.472 -2220.4858 -2220.4858 Loop time of 120.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 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 | 119.86 | 119.86 | 119.86 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.17 Output | 0.00028589 | 0.00028589 | 0.00028589 | 0.0 | 0.00 Modify | 0.71042 | 0.71042 | 0.71042 | 0.0 | 0.59 Other | | 0.1052 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000.0 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17441.154 -17441.154 -17616.237 -17616.237 338.7113 338.7113 44027.472 44027.472 -2220.4858 -2220.4858 2000 -17455.059 -17455.059 -17617.469 -17617.469 314.19168 314.19168 43938.504 43938.504 620.6065 620.6065 Loop time of 126.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.072 hours/ns, 7.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.18 | 125.18 | 125.18 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21544 | 0.21544 | 0.21544 | 0.0 | 0.17 Output | 0.00021535 | 0.00021535 | 0.00021535 | 0.0 | 0.00 Modify | 0.75326 | 0.75326 | 0.75326 | 0.0 | 0.60 Other | | 0.1106 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8412.00 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971370.0 ave 971370 max 971370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971370 Ave neighs/atom = 242.84250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.059 -17455.059 -17617.469 -17617.469 314.19168 314.19168 43938.504 43938.504 620.6065 620.6065 3000 -17449.338 -17449.338 -17622.812 -17622.812 335.59694 335.59694 43945.208 43945.208 578.14782 578.14782 Loop time of 131.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.393 hours/ns, 7.633 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 | 129.9 | 129.9 | 129.9 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22083 | 0.22083 | 0.22083 | 0.0 | 0.17 Output | 0.00031009 | 0.00031009 | 0.00031009 | 0.0 | 0.00 Modify | 0.78123 | 0.78123 | 0.78123 | 0.0 | 0.60 Other | | 0.1123 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374.00 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973334.0 ave 973334 max 973334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973334 Ave neighs/atom = 243.33350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17449.338 -17449.338 -17622.812 -17622.812 335.59694 335.59694 43945.208 43945.208 578.14782 578.14782 4000 -17449.87 -17449.87 -17627.268 -17627.268 343.18843 343.18843 43977.682 43977.682 -939.00399 -939.00399 Loop time of 130.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.118 hours/ns, 7.691 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 | 129 | 129 | 129 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20988 | 0.20988 | 0.20988 | 0.0 | 0.16 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.70758 | 0.70758 | 0.70758 | 0.0 | 0.54 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8412.00 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973824.0 ave 973824 max 973824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973824 Ave neighs/atom = 243.45600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17449.87 -17449.87 -17627.268 -17627.268 343.18843 343.18843 43977.682 43977.682 -939.00399 -939.00399 5000 -17453.385 -17453.385 -17623.936 -17623.936 329.94252 329.94252 43925.021 43925.021 1108.3695 1108.3695 Loop time of 130.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 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 | 129.11 | 129.11 | 129.11 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19938 | 0.19938 | 0.19938 | 0.0 | 0.15 Output | 0.00018252 | 0.00018252 | 0.00018252 | 0.0 | 0.00 Modify | 0.65038 | 0.65038 | 0.65038 | 0.0 | 0.50 Other | | 0.09726 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370.00 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972666.0 ave 972666 max 972666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972666 Ave neighs/atom = 243.16650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012220218448, Press = 259.000716831522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17453.385 -17453.385 -17623.936 -17623.936 329.94252 329.94252 43925.021 43925.021 1108.3695 1108.3695 6000 -17448.515 -17448.515 -17625.477 -17625.477 342.3464 342.3464 43985.028 43985.028 -1072.1253 -1072.1253 Loop time of 144.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.187 hours/ns, 6.912 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 | 143.52 | 143.52 | 143.52 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 0.16 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.82176 | 0.82176 | 0.82176 | 0.0 | 0.57 Other | | 0.1068 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8447.00 ave 8447 max 8447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974198.0 ave 974198 max 974198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974198 Ave neighs/atom = 243.54950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679933229077, Press = -54.8098753091674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.515 -17448.515 -17625.477 -17625.477 342.3464 342.3464 43985.028 43985.028 -1072.1253 -1072.1253 7000 -17455.245 -17455.245 -17622.721 -17622.721 323.99258 323.99258 43957.915 43957.915 -182.80997 -182.80997 Loop time of 131.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.650 hours/ns, 7.579 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 | 130.95 | 130.95 | 130.95 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20447 | 0.20447 | 0.20447 | 0.0 | 0.15 Output | 0.00018312 | 0.00018312 | 0.00018312 | 0.0 | 0.00 Modify | 0.68849 | 0.68849 | 0.68849 | 0.0 | 0.52 Other | | 0.0984 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421.00 ave 8421 max 8421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972836.0 ave 972836 max 972836 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976544 Ave neighs/atom = 244.13600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032075603585, Press = -19.4213598795305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17497.007 -17497.007 -17648.667 -17648.667 293.39569 293.39569 43860.808 43860.808 1746.4827 1746.4827 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0996 1079.0996 Loop time of 130.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.288 hours/ns, 7.655 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 | 129.66 | 129.66 | 129.66 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.15 Output | 0.00017988 | 0.00017988 | 0.00017988 | 0.0 | 0.00 Modify | 0.67613 | 0.67613 | 0.67613 | 0.0 | 0.52 Other | | 0.09617 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8410.00 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975994.0 ave 975994 max 975994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975994 Ave neighs/atom = 243.99850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968246454717, Press = -10.3275875653986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0996 1079.0996 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.2926 292.2926 43879.589 43879.589 1030.8942 1030.8942 Loop time of 145.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.350 hours/ns, 6.884 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 | 144.08 | 144.08 | 144.08 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22824 | 0.22824 | 0.22824 | 0.0 | 0.16 Output | 0.0001827 | 0.0001827 | 0.0001827 | 0.0 | 0.00 Modify | 0.84374 | 0.84374 | 0.84374 | 0.0 | 0.58 Other | | 0.1069 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8349.00 ave 8349 max 8349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975478.0 ave 975478 max 975478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975478 Ave neighs/atom = 243.86950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685201810012, Press = -7.19303073227925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.2926 292.2926 43879.589 43879.589 1030.8942 1030.8942 10000 -17492.43 -17492.43 -17645.273 -17645.273 295.68599 295.68599 43890.916 43890.916 879.28047 879.28047 Loop time of 146.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.570 hours/ns, 6.847 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.88 | 144.88 | 144.88 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22897 | 0.22897 | 0.22897 | 0.0 | 0.16 Output | 0.00022659 | 0.00022659 | 0.00022659 | 0.0 | 0.00 Modify | 0.83554 | 0.83554 | 0.83554 | 0.0 | 0.57 Other | | 0.1067 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8382.00 ave 8382 max 8382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976226.0 ave 976226 max 976226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976226 Ave neighs/atom = 244.05650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.534963858832, Press = -7.73057952356966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17492.43 -17492.43 -17645.273 -17645.273 295.68599 295.68599 43890.916 43890.916 879.28047 879.28047 11000 -17492.67 -17492.67 -17643.652 -17643.652 292.0843 292.0843 43883.9 43883.9 1150.462 1150.462 Loop time of 135.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.705 hours/ns, 7.367 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 | 134.7 | 134.7 | 134.7 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.15 Output | 0.00018069 | 0.00018069 | 0.00018069 | 0.0 | 0.00 Modify | 0.73024 | 0.73024 | 0.73024 | 0.0 | 0.54 Other | | 0.09994 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8383.00 ave 8383 max 8383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975558.0 ave 975558 max 975558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975558 Ave neighs/atom = 243.88950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692668993067, Press = -14.2039770319743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17492.67 -17492.67 -17643.652 -17643.652 292.0843 292.0843 43883.9 43883.9 1150.462 1150.462 12000 -17494.647 -17494.647 -17647.375 -17647.375 295.46266 295.46266 43887.63 43887.63 874.66589 874.66589 Loop time of 129.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.920 hours/ns, 7.733 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 | 128.34 | 128.34 | 128.34 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 0.15 Output | 0.00018033 | 0.00018033 | 0.00018033 | 0.0 | 0.00 Modify | 0.67394 | 0.67394 | 0.67394 | 0.0 | 0.52 Other | | 0.09707 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364.00 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976010.0 ave 976010 max 976010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976010 Ave neighs/atom = 244.00250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763776508576, Press = -13.7067839043356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17494.647 -17494.647 -17647.375 -17647.375 295.46266 295.46266 43887.63 43887.63 874.66589 874.66589 13000 -17489.869 -17489.869 -17642.455 -17642.455 295.18821 295.18821 43911.186 43911.186 283.92545 283.92545 Loop time of 130.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.139 hours/ns, 7.686 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 | 129.13 | 129.13 | 129.13 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20172 | 0.20172 | 0.20172 | 0.0 | 0.16 Output | 0.00017933 | 0.00017933 | 0.00017933 | 0.0 | 0.00 Modify | 0.67682 | 0.67682 | 0.67682 | 0.0 | 0.52 Other | | 0.09638 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443.00 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976158.0 ave 976158 max 976158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976158 Ave neighs/atom = 244.03950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922484684567, Press = -9.04615568475102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17489.869 -17489.869 -17642.455 -17642.455 295.18821 295.18821 43911.186 43911.186 283.92545 283.92545 14000 -17496.761 -17496.761 -17650.624 -17650.624 297.65983 297.65983 43915.754 43915.754 -369.46384 -369.46384 Loop time of 130.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.187 hours/ns, 7.676 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 | 129.26 | 129.26 | 129.26 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.16 Output | 0.00018033 | 0.00018033 | 0.00018033 | 0.0 | 0.00 Modify | 0.71171 | 0.71171 | 0.71171 | 0.0 | 0.55 Other | | 0.09994 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312.00 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975198.0 ave 975198 max 975198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975198 Ave neighs/atom = 243.79950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02220203077, Press = -6.88361949178461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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 n/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.726 -17475.726 -17635.434 -17635.434 308.96713 308.96713 43956.437 43956.437 -1062.0979 -1062.0979 15000 -17471.538 -17471.538 -17632.513 -17632.513 311.41837 311.41837 43967.505 43967.505 -1176.2623 -1176.2623 Loop time of 129.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.893 hours/ns, 7.739 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 | 128.24 | 128.24 | 128.24 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.16 Output | 0.00018411 | 0.00018411 | 0.00018411 | 0.0 | 0.00 Modify | 0.67368 | 0.67368 | 0.67368 | 0.0 | 0.52 Other | | 0.09784 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8376.00 ave 8376 max 8376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973966.0 ave 973966 max 973966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973966 Ave neighs/atom = 243.49150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915683981975, Press = -1.81211056085627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17471.538 -17471.538 -17632.513 -17632.513 311.41837 311.41837 43967.505 43967.505 -1176.2623 -1176.2623 16000 -17474.981 -17474.981 -17634.489 -17634.489 308.57999 308.57999 43929.719 43929.719 179.49917 179.49917 Loop time of 132.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.883 hours/ns, 7.531 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 | 131.78 | 131.78 | 131.78 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 0.16 Output | 0.00017916 | 0.00017916 | 0.00017916 | 0.0 | 0.00 Modify | 0.69858 | 0.69858 | 0.69858 | 0.0 | 0.53 Other | | 0.09701 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357.00 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973224.0 ave 973224 max 973224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973224 Ave neighs/atom = 243.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849190000027, Press = 0.150721014791526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17474.981 -17474.981 -17634.489 -17634.489 308.57999 308.57999 43929.719 43929.719 179.49917 179.49917 17000 -17472.843 -17472.843 -17634.239 -17634.239 312.23149 312.23149 43914.555 43914.555 843.51661 843.51661 Loop time of 129.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.016 hours/ns, 7.713 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 | 128.68 | 128.68 | 128.68 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20448 | 0.20448 | 0.20448 | 0.0 | 0.16 Output | 0.00022902 | 0.00022902 | 0.00022902 | 0.0 | 0.00 Modify | 0.67263 | 0.67263 | 0.67263 | 0.0 | 0.52 Other | | 0.09576 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8406.00 ave 8406 max 8406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974330.0 ave 974330 max 974330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974330 Ave neighs/atom = 243.58250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973201727971, Press = -1.90349951302786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17472.843 -17472.843 -17634.239 -17634.239 312.23149 312.23149 43914.555 43914.555 843.51661 843.51661 18000 -17466.478 -17466.478 -17631.035 -17631.035 318.34656 318.34656 43927.618 43927.618 600.43045 600.43045 Loop time of 129.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.916 hours/ns, 7.734 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 | 128.33 | 128.33 | 128.33 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.16 Output | 0.00022541 | 0.00022541 | 0.00022541 | 0.0 | 0.00 Modify | 0.67194 | 0.67194 | 0.67194 | 0.0 | 0.52 Other | | 0.09729 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8390.00 ave 8390 max 8390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974488.0 ave 974488 max 974488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974488 Ave neighs/atom = 243.62200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081693129831, Press = -2.73240458048008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17466.478 -17466.478 -17631.035 -17631.035 318.34656 318.34656 43927.618 43927.618 600.43045 600.43045 19000 -17474.59 -17474.59 -17636.128 -17636.128 312.50526 312.50526 43940.386 43940.386 -203.01489 -203.01489 Loop time of 129.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.918 hours/ns, 7.734 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 | 128.33 | 128.33 | 128.33 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.16 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.67319 | 0.67319 | 0.67319 | 0.0 | 0.52 Other | | 0.09618 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8375.00 ave 8375 max 8375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974388.0 ave 974388 max 974388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974388 Ave neighs/atom = 243.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19878141102, Press = -3.52877973363916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.59 -17474.59 -17636.128 -17636.128 312.50526 312.50526 43940.386 43940.386 -203.01489 -203.01489 20000 -17473.013 -17473.013 -17633.052 -17633.052 309.60759 309.60759 43948.946 43948.946 -489.46483 -489.46483 Loop time of 129.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.104 hours/ns, 7.694 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 | 129 | 129 | 129 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20328 | 0.20328 | 0.20328 | 0.0 | 0.16 Output | 0.00018151 | 0.00018151 | 0.00018151 | 0.0 | 0.00 Modify | 0.67571 | 0.67571 | 0.67571 | 0.0 | 0.52 Other | | 0.09627 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8423.00 ave 8423 max 8423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974208.0 ave 974208 max 974208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974208 Ave neighs/atom = 243.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188429973271, Press = -1.7243578585981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17473.013 -17473.013 -17633.052 -17633.052 309.60759 309.60759 43948.946 43948.946 -489.46483 -489.46483 21000 -17476.601 -17476.601 -17634.377 -17634.377 305.22921 305.22921 43918.064 43918.064 686.19323 686.19323 Loop time of 130.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.133 hours/ns, 7.688 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.16 Output | 0.00018159 | 0.00018159 | 0.00018159 | 0.0 | 0.00 Modify | 0.67433 | 0.67433 | 0.67433 | 0.0 | 0.52 Other | | 0.09651 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8378.00 ave 8378 max 8378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973980.0 ave 973980 max 973980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973980 Ave neighs/atom = 243.49500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063926972575, Press = 0.381908942208951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17476.601 -17476.601 -17634.377 -17634.377 305.22921 305.22921 43918.064 43918.064 686.19323 686.19323 22000 -17473.56 -17473.56 -17635.451 -17635.451 313.18861 313.18861 43866.666 43866.666 2659.5796 2659.5796 Loop time of 130.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.261 hours/ns, 7.661 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 | 129.56 | 129.56 | 129.56 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.16 Output | 0.00018485 | 0.00018485 | 0.00018485 | 0.0 | 0.00 Modify | 0.67442 | 0.67442 | 0.67442 | 0.0 | 0.52 Other | | 0.09719 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8394.00 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974640.0 ave 974640 max 974640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974640 Ave neighs/atom = 243.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121395274554, Press = -2.69421444977544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17473.56 -17473.56 -17635.451 -17635.451 313.18861 313.18861 43866.666 43866.666 2659.5796 2659.5796 23000 -17470.228 -17470.228 -17632.198 -17632.198 313.34178 313.34178 43940.264 43940.264 -163.63218 -163.63218 Loop time of 130.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.299 hours/ns, 7.652 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 | 129.7 | 129.7 | 129.7 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20265 | 0.20265 | 0.20265 | 0.0 | 0.16 Output | 0.00018286 | 0.00018286 | 0.00018286 | 0.0 | 0.00 Modify | 0.67495 | 0.67495 | 0.67495 | 0.0 | 0.52 Other | | 0.09697 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8407.00 ave 8407 max 8407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975586.0 ave 975586 max 975586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975586 Ave neighs/atom = 243.89650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174575102875, Press = -5.20590913802152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.228 -17470.228 -17632.198 -17632.198 313.34178 313.34178 43940.264 43940.264 -163.63218 -163.63218 24000 -17475.53 -17475.53 -17633.963 -17633.963 306.49965 306.49965 43963.832 43963.832 -1164.8869 -1164.8869 Loop time of 130.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.343 hours/ns, 7.643 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 | 129.86 | 129.86 | 129.86 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20487 | 0.20487 | 0.20487 | 0.0 | 0.16 Output | 0.0001837 | 0.0001837 | 0.0001837 | 0.0 | 0.00 Modify | 0.67533 | 0.67533 | 0.67533 | 0.0 | 0.52 Other | | 0.09623 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8409.00 ave 8409 max 8409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974004.0 ave 974004 max 974004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974004 Ave neighs/atom = 243.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.208909960549, Press = -2.35813509434522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17475.53 -17475.53 -17633.963 -17633.963 306.49965 306.49965 43963.832 43963.832 -1164.8869 -1164.8869 25000 -17475.317 -17475.317 -17635.341 -17635.341 309.57627 309.57627 43939.767 43939.767 -331.9971 -331.9971 Loop time of 130.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.134 hours/ns, 7.687 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 | 129.11 | 129.11 | 129.11 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.16 Output | 0.00018084 | 0.00018084 | 0.00018084 | 0.0 | 0.00 Modify | 0.67624 | 0.67624 | 0.67624 | 0.0 | 0.52 Other | | 0.09685 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374.00 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973862.0 ave 973862 max 973862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973862 Ave neighs/atom = 243.46550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.179180693752, Press = -0.868724056965181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17475.317 -17475.317 -17635.341 -17635.341 309.57627 309.57627 43939.767 43939.767 -331.9971 -331.9971 26000 -17471.354 -17471.354 -17633.195 -17633.195 313.09287 313.09287 43933.183 43933.183 196.67388 196.67388 Loop time of 129.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.975 hours/ns, 7.721 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.54 | 128.54 | 128.54 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 0.16 Output | 0.00018088 | 0.00018088 | 0.00018088 | 0.0 | 0.00 Modify | 0.67545 | 0.67545 | 0.67545 | 0.0 | 0.52 Other | | 0.0965 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371.00 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974278.0 ave 974278 max 974278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974278 Ave neighs/atom = 243.56950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080612405353, Press = -1.56134447420753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17471.354 -17471.354 -17633.195 -17633.195 313.09287 313.09287 43933.183 43933.183 196.67388 196.67388 27000 -17478.786 -17478.786 -17639.618 -17639.618 311.13992 311.13992 43914.109 43914.109 523.84903 523.84903 Loop time of 126.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.075 hours/ns, 7.919 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 | 125.3 | 125.3 | 125.3 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.16 Output | 0.00017911 | 0.00017911 | 0.00017911 | 0.0 | 0.00 Modify | 0.67428 | 0.67428 | 0.67428 | 0.0 | 0.53 Other | | 0.09782 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8434.00 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974430.0 ave 974430 max 974430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974430 Ave neighs/atom = 243.60750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.032359441667, Press = -2.10695812341321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17478.786 -17478.786 -17639.618 -17639.618 311.13992 311.13992 43914.109 43914.109 523.84903 523.84903 28000 -17470.283 -17470.283 -17632.644 -17632.644 314.09936 314.09936 43931.807 43931.807 173.87647 173.87647 Loop time of 108.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.095 hours/ns, 9.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.39 | 107.39 | 107.39 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19029 | 0.19029 | 0.19029 | 0.0 | 0.18 Output | 0.00017677 | 0.00017677 | 0.00017677 | 0.0 | 0.00 Modify | 0.66386 | 0.66386 | 0.66386 | 0.0 | 0.61 Other | | 0.1012 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8343.00 ave 8343 max 8343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975038.0 ave 975038 max 975038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975038 Ave neighs/atom = 243.75950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995786676833, Press = -2.6807614900952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.283 -17470.283 -17632.644 -17632.644 314.09936 314.09936 43931.807 43931.807 173.87647 173.87647 29000 -17473.513 -17473.513 -17635.26 -17635.26 312.91063 312.91063 43971.149 43971.149 -1530.3152 -1530.3152 Loop time of 108.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.266 hours/ns, 9.178 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 | 108 | 108 | 108 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 0.18 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.66741 | 0.66741 | 0.66741 | 0.0 | 0.61 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8400.00 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974350.0 ave 974350 max 974350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974350 Ave neighs/atom = 243.58750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956804671004, Press = -2.10212854970608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.513 -17473.513 -17635.26 -17635.26 312.91063 312.91063 43971.149 43971.149 -1530.3152 -1530.3152 30000 -17478.31 -17478.31 -17637.598 -17637.598 308.15288 308.15288 43951.537 43951.537 -1035.5758 -1035.5758 Loop time of 108.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.264 hours/ns, 9.179 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 | 107.98 | 107.98 | 107.98 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.18 Output | 0.00023569 | 0.00023569 | 0.00023569 | 0.0 | 0.00 Modify | 0.66757 | 0.66757 | 0.66757 | 0.0 | 0.61 Other | | 0.1025 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8373.00 ave 8373 max 8373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973592.0 ave 973592 max 973592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973592 Ave neighs/atom = 243.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967187885628, Press = 0.645181325137244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17478.31 -17478.31 -17637.598 -17637.598 308.15288 308.15288 43951.537 43951.537 -1035.5758 -1035.5758 31000 -17471.229 -17471.229 -17634.772 -17634.772 316.38497 316.38497 43892.695 43892.695 1611.6424 1611.6424 Loop time of 109.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.294 hours/ns, 9.169 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 | 108.09 | 108.09 | 108.09 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19328 | 0.19328 | 0.19328 | 0.0 | 0.18 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.66782 | 0.66782 | 0.66782 | 0.0 | 0.61 Other | | 0.1025 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8391.00 ave 8391 max 8391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973904.0 ave 973904 max 973904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973904 Ave neighs/atom = 243.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906370477109, Press = 0.125746345209592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17471.229 -17471.229 -17634.772 -17634.772 316.38497 316.38497 43892.695 43892.695 1611.6424 1611.6424 32000 -17479.844 -17479.844 -17641.182 -17641.182 312.11849 312.11849 43893.133 43893.133 1194.9076 1194.9076 Loop time of 108.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.165 hours/ns, 9.209 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 | 107.63 | 107.63 | 107.63 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19393 | 0.19393 | 0.19393 | 0.0 | 0.18 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.66543 | 0.66543 | 0.66543 | 0.0 | 0.61 Other | | 0.1012 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8418.00 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975118.0 ave 975118 max 975118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975118 Ave neighs/atom = 243.77950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877804523839, Press = -2.54422773018575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17479.844 -17479.844 -17641.182 -17641.182 312.11849 312.11849 43893.133 43893.133 1194.9076 1194.9076 33000 -17470.881 -17470.881 -17632.353 -17632.353 312.37805 312.37805 43945.863 43945.863 -393.37764 -393.37764 Loop time of 108.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.219 hours/ns, 9.192 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 | 107.83 | 107.83 | 107.83 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19178 | 0.19178 | 0.19178 | 0.0 | 0.18 Output | 0.00017859 | 0.00017859 | 0.00017859 | 0.0 | 0.00 Modify | 0.6676 | 0.6676 | 0.6676 | 0.0 | 0.61 Other | | 0.102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8358.00 ave 8358 max 8358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975460.0 ave 975460 max 975460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975460 Ave neighs/atom = 243.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837513144497, Press = -2.24431241540403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17470.881 -17470.881 -17632.353 -17632.353 312.37805 312.37805 43945.863 43945.863 -393.37764 -393.37764 34000 -17475.315 -17475.315 -17632.374 -17632.374 303.84172 303.84172 43947.772 43947.772 -549.94727 -549.94727 Loop time of 108.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.267 hours/ns, 9.177 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 | 108 | 108 | 108 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1954 | 0.1954 | 0.1954 | 0.0 | 0.18 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.66777 | 0.66777 | 0.66777 | 0.0 | 0.61 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8441.00 ave 8441 max 8441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973642.0 ave 973642 max 973642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973642 Ave neighs/atom = 243.41050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819153524072, Press = -1.11525374463222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17475.315 -17475.315 -17632.374 -17632.374 303.84172 303.84172 43947.772 43947.772 -549.94727 -549.94727 35000 -17469.882 -17469.882 -17632.997 -17632.997 315.55586 315.55586 43935.541 43935.541 49.317119 49.317119 Loop time of 109.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.288 hours/ns, 9.171 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 | 108.07 | 108.07 | 108.07 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.18 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.66884 | 0.66884 | 0.66884 | 0.0 | 0.61 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345.00 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973794.0 ave 973794 max 973794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973794 Ave neighs/atom = 243.44850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850043486081, Press = -0.967435564809869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17469.882 -17469.882 -17632.997 -17632.997 315.55586 315.55586 43935.541 43935.541 49.317119 49.317119 36000 -17467.375 -17467.375 -17631.833 -17631.833 318.15442 318.15442 43925.298 43925.298 487.14182 487.14182 Loop time of 109.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.295 hours/ns, 9.169 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 | 108.09 | 108.09 | 108.09 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19472 | 0.19472 | 0.19472 | 0.0 | 0.18 Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.00 Modify | 0.66692 | 0.66692 | 0.66692 | 0.0 | 0.61 Other | | 0.1039 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8432.00 ave 8432 max 8432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973910.0 ave 973910 max 973910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973910 Ave neighs/atom = 243.47750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850487087008, Press = -1.17524054572784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17467.375 -17467.375 -17631.833 -17631.833 318.15442 318.15442 43925.298 43925.298 487.14182 487.14182 37000 -17473.509 -17473.509 -17636.739 -17636.739 315.78 315.78 43929.327 43929.327 -13.747355 -13.747355 Loop time of 109.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.283 hours/ns, 9.173 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 | 108.05 | 108.05 | 108.05 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19369 | 0.19369 | 0.19369 | 0.0 | 0.18 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.67023 | 0.67023 | 0.67023 | 0.0 | 0.61 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414.00 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973996.0 ave 973996 max 973996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973996 Ave neighs/atom = 243.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91311416679, Press = -1.90564428998624 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17473.509 -17473.509 -17636.739 -17636.739 315.78 315.78 43929.327 43929.327 -13.747355 -13.747355 38000 -17471.256 -17471.256 -17633.493 -17633.493 313.8598 313.8598 43961.811 43961.811 -1093.4015 -1093.4015 Loop time of 108.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.253 hours/ns, 9.182 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 | 107.94 | 107.94 | 107.94 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19383 | 0.19383 | 0.19383 | 0.0 | 0.18 Output | 0.00017735 | 0.00017735 | 0.00017735 | 0.0 | 0.00 Modify | 0.66942 | 0.66942 | 0.66942 | 0.0 | 0.61 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8405.00 ave 8405 max 8405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973994.0 ave 973994 max 973994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973994 Ave neighs/atom = 243.49850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954922393523, Press = -1.7911383438576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17471.256 -17471.256 -17633.493 -17633.493 313.8598 313.8598 43961.811 43961.811 -1093.4015 -1093.4015 39000 -17474.604 -17474.604 -17633.191 -17633.191 306.79628 306.79628 43951.208 43951.208 -803.9424 -803.9424 Loop time of 108.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.248 hours/ns, 9.183 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 | 107.93 | 107.93 | 107.93 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 0.18 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.66816 | 0.66816 | 0.66816 | 0.0 | 0.61 Other | | 0.1025 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8379.00 ave 8379 max 8379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973616.0 ave 973616 max 973616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973616 Ave neighs/atom = 243.40400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941590795666, Press = -0.255977326693189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17474.604 -17474.604 -17633.191 -17633.191 306.79628 306.79628 43951.208 43951.208 -803.9424 -803.9424 40000 -17471.737 -17471.737 -17633.915 -17633.915 313.74522 313.74522 43888.483 43888.483 1794.3387 1794.3387 Loop time of 109.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.293 hours/ns, 9.170 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 | 108.09 | 108.09 | 108.09 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.18 Output | 0.00017719 | 0.00017719 | 0.00017719 | 0.0 | 0.00 Modify | 0.66717 | 0.66717 | 0.66717 | 0.0 | 0.61 Other | | 0.1032 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396.00 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973808.0 ave 973808 max 973808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973808 Ave neighs/atom = 243.45200 Neighbor list builds = 0 Dangerous builds = 0 43934.1880786268 LAMMPS calculation completed