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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6305927869 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_070797404269_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.631 47175.631 3430.9036 3430.9036 1000 -13843.211 -13843.211 -14003.047 -14003.047 309.21216 309.21216 47829.723 47829.723 2400.5555 2400.5555 Loop time of 270.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.194 hours/ns, 3.694 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 | 269.75 | 269.75 | 269.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.06 Output | 0.00022758 | 0.00022758 | 0.00022758 | 0.0 | 0.00 Modify | 0.70131 | 0.70131 | 0.70131 | 0.0 | 0.26 Other | | 0.09906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13843.211 -13843.211 -14003.047 -14003.047 309.21216 309.21216 47829.723 47829.723 2400.5555 2400.5555 2000 -13862.499 -13862.499 -14004.076 -14004.076 273.89072 273.89072 47886.537 47886.537 -715.59251 -715.59251 Loop time of 278.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.341 hours/ns, 3.592 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 | 277.46 | 277.46 | 277.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.06 Output | 0.0002152 | 0.0002152 | 0.0002152 | 0.0 | 0.00 Modify | 0.71096 | 0.71096 | 0.71096 | 0.0 | 0.26 Other | | 0.1005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343670.0 ave 343670 max 343670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343670 Ave neighs/atom = 85.917500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13862.499 -13862.499 -14004.076 -14004.076 273.89072 273.89072 47886.537 47886.537 -715.59251 -715.59251 3000 -13850.114 -13850.114 -14003.292 -14003.292 296.33272 296.33272 47881.957 47881.957 -55.170957 -55.170957 Loop time of 281.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.304 hours/ns, 3.547 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 | 280.91 | 280.91 | 280.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.06 Output | 0.00025878 | 0.00025878 | 0.00025878 | 0.0 | 0.00 Modify | 0.73369 | 0.73369 | 0.73369 | 0.0 | 0.26 Other | | 0.1005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.469 -13807.469 -13981.764 -13981.764 337.18566 337.18566 47973.247 47973.247 22.771732 22.771732 4000 -13821.582 -13821.582 -13989.11 -13989.11 324.09414 324.09414 47943.131 47943.131 -162.36743 -162.36743 Loop time of 284.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.917 hours/ns, 3.520 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 | 283.11 | 283.11 | 283.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.05 Output | 0.00022505 | 0.00022505 | 0.00022505 | 0.0 | 0.00 Modify | 0.72935 | 0.72935 | 0.72935 | 0.0 | 0.26 Other | | 0.1026 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13821.582 -13821.582 -13989.11 -13989.11 324.09414 324.09414 47943.131 47943.131 -162.36743 -162.36743 5000 -13806.504 -13806.504 -13983.916 -13983.916 343.2171 343.2171 47988.611 47988.611 -1205.2974 -1205.2974 Loop time of 283.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.691 hours/ns, 3.530 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 | 282.3 | 282.3 | 282.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.05 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.73324 | 0.73324 | 0.73324 | 0.0 | 0.26 Other | | 0.1022 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 341.157137201121, Press = 1030.24465060921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13806.504 -13806.504 -13983.916 -13983.916 343.2171 343.2171 47988.611 47988.611 -1205.2974 -1205.2974 6000 -13816.479 -13816.479 -13984.114 -13984.114 324.3 324.3 47908.261 47908.261 2277.496 2277.496 Loop time of 284.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.964 hours/ns, 3.518 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 | 283.26 | 283.26 | 283.26 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.06 Output | 0.00023356 | 0.00023356 | 0.00023356 | 0.0 | 0.00 Modify | 0.75379 | 0.75379 | 0.75379 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343626.0 ave 343626 max 343626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343626 Ave neighs/atom = 85.906500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25181545127, Press = 62.414003476146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13816.479 -13816.479 -13984.114 -13984.114 324.3 324.3 47908.261 47908.261 2277.496 2277.496 7000 -13812.345 -13812.345 -13987.422 -13987.422 338.69853 338.69853 47958.185 47958.185 -263.43903 -263.43903 Loop time of 287.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.775 hours/ns, 3.482 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 | 286.18 | 286.18 | 286.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.05 Output | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 Modify | 0.7546 | 0.7546 | 0.7546 | 0.0 | 0.26 Other | | 0.1011 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343780.0 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343780 Ave neighs/atom = 85.945000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.517421231874, Press = 25.3156355656297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13812.345 -13812.345 -13987.422 -13987.422 338.69853 338.69853 47958.185 47958.185 -263.43903 -263.43903 8000 -13819.386 -13819.386 -13986.96 -13986.96 324.18229 324.18229 47923.162 47923.162 1149.3539 1149.3539 Loop time of 275.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.646 hours/ns, 3.624 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 | 274.95 | 274.95 | 274.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.06 Output | 0.00017424 | 0.00017424 | 0.00017424 | 0.0 | 0.00 Modify | 0.72281 | 0.72281 | 0.72281 | 0.0 | 0.26 Other | | 0.09993 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343552.0 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10600947656, Press = 36.3334349256309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13819.386 -13819.386 -13986.96 -13986.96 324.18229 324.18229 47923.162 47923.162 1149.3539 1149.3539 9000 -13811.872 -13811.872 -13984.378 -13984.378 333.72428 333.72428 47976.891 47976.891 -677.93852 -677.93852 Loop time of 277.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.952 hours/ns, 3.610 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 | 276.05 | 276.05 | 276.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.05 Output | 0.00017269 | 0.00017269 | 0.00017269 | 0.0 | 0.00 Modify | 0.71948 | 0.71948 | 0.71948 | 0.0 | 0.26 Other | | 0.1007 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343594.0 ave 343594 max 343594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343594 Ave neighs/atom = 85.898500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881557229896, Press = 10.2485481083441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.872 -13811.872 -13984.378 -13984.378 333.72428 333.72428 47976.891 47976.891 -677.93852 -677.93852 10000 -13820.268 -13820.268 -13988.637 -13988.637 325.72128 325.72128 47923.899 47923.899 904.46217 904.46217 Loop time of 277.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 77.027 hours/ns, 3.606 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 | 276.31 | 276.31 | 276.31 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.06 Output | 0.00021848 | 0.00021848 | 0.00021848 | 0.0 | 0.00 Modify | 0.73129 | 0.73129 | 0.73129 | 0.0 | 0.26 Other | | 0.09967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343532.0 ave 343532 max 343532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343532 Ave neighs/atom = 85.883000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.593923819544, Press = 15.1270653845181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13820.268 -13820.268 -13988.637 -13988.637 325.72128 325.72128 47923.899 47923.899 904.46217 904.46217 11000 -13811.693 -13811.693 -13984.266 -13984.266 333.85304 333.85304 47945.528 47945.528 858.56471 858.56471 Loop time of 276.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.830 hours/ns, 3.615 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 | 275.61 | 275.61 | 275.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.06 Output | 0.00022269 | 0.00022269 | 0.00022269 | 0.0 | 0.00 Modify | 0.72592 | 0.72592 | 0.72592 | 0.0 | 0.26 Other | | 0.09989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612389511176, Press = 6.57152134246075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13811.693 -13811.693 -13984.266 -13984.266 333.85304 333.85304 47945.528 47945.528 858.56471 858.56471 12000 -13816.376 -13816.376 -13987.185 -13987.185 330.44218 330.44218 48011.353 48011.353 -2664.107 -2664.107 Loop time of 278.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.228 hours/ns, 3.597 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 | 277.04 | 277.04 | 277.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.06 Output | 0.00021584 | 0.00021584 | 0.00021584 | 0.0 | 0.00 Modify | 0.72988 | 0.72988 | 0.72988 | 0.0 | 0.26 Other | | 0.1008 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343534.0 ave 343534 max 343534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343534 Ave neighs/atom = 85.883500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.463603040376, Press = 15.4432976898578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13816.376 -13816.376 -13987.185 -13987.185 330.44218 330.44218 48011.353 48011.353 -2664.107 -2664.107 13000 -13815.494 -13815.494 -13983.609 -13983.609 325.22953 325.22953 47959.547 47959.547 241.53758 241.53758 Loop time of 283.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.775 hours/ns, 3.526 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 | 282.58 | 282.58 | 282.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15603 | 0.15603 | 0.15603 | 0.0 | 0.06 Output | 0.0001793 | 0.0001793 | 0.0001793 | 0.0 | 0.00 Modify | 0.75712 | 0.75712 | 0.75712 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343436.0 ave 343436 max 343436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343436 Ave neighs/atom = 85.859000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579847706999, Press = 13.8862382988625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13815.494 -13815.494 -13983.609 -13983.609 325.22953 325.22953 47959.547 47959.547 241.53758 241.53758 14000 -13807.605 -13807.605 -13985.713 -13985.713 344.56162 344.56162 47963.849 47963.849 -225.72948 -225.72948 Loop time of 285.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.176 hours/ns, 3.508 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 | 284 | 284 | 284 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.06 Output | 0.00016637 | 0.00016637 | 0.00016637 | 0.0 | 0.00 Modify | 0.77498 | 0.77498 | 0.77498 | 0.0 | 0.27 Other | | 0.1028 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865831144395, Press = 3.39121031062099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13807.605 -13807.605 -13985.713 -13985.713 344.56162 344.56162 47963.849 47963.849 -225.72948 -225.72948 15000 -13814.495 -13814.495 -13984.551 -13984.551 328.9844 328.9844 47933.43 47933.43 1157.7809 1157.7809 Loop time of 281.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.300 hours/ns, 3.548 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 | 280.86 | 280.86 | 280.86 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15654 | 0.15654 | 0.15654 | 0.0 | 0.06 Output | 0.00052044 | 0.00052044 | 0.00052044 | 0.0 | 0.00 Modify | 0.75761 | 0.75761 | 0.75761 | 0.0 | 0.27 Other | | 0.1024 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343558.0 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.889500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778931430624, Press = 8.72063815517738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13814.495 -13814.495 -13984.551 -13984.551 328.9844 328.9844 47933.43 47933.43 1157.7809 1157.7809 16000 -13810.401 -13810.401 -13980.778 -13980.778 329.60458 329.60458 48016.628 48016.628 -1921.9827 -1921.9827 Loop time of 282.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.466 hours/ns, 3.540 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 | 281.46 | 281.46 | 281.46 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.06 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 0.75728 | 0.75728 | 0.75728 | 0.0 | 0.27 Other | | 0.1024 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888772266169, Press = 14.2086609491249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13810.401 -13810.401 -13980.778 -13980.778 329.60458 329.60458 48016.628 48016.628 -1921.9827 -1921.9827 17000 -13815.798 -13815.798 -13985.669 -13985.669 328.62745 328.62745 47918.709 47918.709 1646.0445 1646.0445 Loop time of 283.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.645 hours/ns, 3.532 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 | 282.1 | 282.1 | 282.1 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.06 Output | 0.00017563 | 0.00017563 | 0.00017563 | 0.0 | 0.00 Modify | 0.76023 | 0.76023 | 0.76023 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876348822931, Press = 5.85233712544187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13815.798 -13815.798 -13985.669 -13985.669 328.62745 328.62745 47918.709 47918.709 1646.0445 1646.0445 18000 -13810.319 -13810.319 -13982.942 -13982.942 333.95106 333.95106 48034.135 48034.135 -2958.6061 -2958.6061 Loop time of 284.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.124 hours/ns, 3.511 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 | 283.82 | 283.82 | 283.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.06 Output | 0.00017592 | 0.00017592 | 0.00017592 | 0.0 | 0.00 Modify | 0.7694 | 0.7694 | 0.7694 | 0.0 | 0.27 Other | | 0.1031 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962249831, Press = 3.12774499502029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributesibutes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.025 -13856.025 -14004.409 -14004.409 287.05992 287.05992 47885.127 47885.127 -481.18576 -481.18576 19000 -13852.449 -13852.449 -14003.988 -14003.988 293.16224 293.16224 47896.875 47896.875 -954.99569 -954.99569 Loop time of 279.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.625 hours/ns, 3.578 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 | 278.45 | 278.45 | 278.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.06 Output | 0.00022442 | 0.00022442 | 0.00022442 | 0.0 | 0.00 Modify | 0.74782 | 0.74782 | 0.74782 | 0.0 | 0.27 Other | | 0.101 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343654.0 ave 343654 max 343654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343654 Ave neighs/atom = 85.913500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940990848404, Press = 1.44852664930081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13852.449 -13852.449 -14003.988 -14003.988 293.16224 293.16224 47896.875 47896.875 -954.99569 -954.99569 20000 -13856.598 -13856.598 -14008.715 -14008.715 294.28183 294.28183 47897.433 47897.433 -1894.1059 -1894.1059 Loop time of 276.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.686 hours/ns, 3.622 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 | 275.09 | 275.09 | 275.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.06 Output | 0.00017902 | 0.00017902 | 0.00017902 | 0.0 | 0.00 Modify | 0.72995 | 0.72995 | 0.72995 | 0.0 | 0.26 Other | | 0.0992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343686.0 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970020016503, Press = 2.25525268769812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13856.598 -13856.598 -14008.715 -14008.715 294.28183 294.28183 47897.433 47897.433 -1894.1059 -1894.1059 21000 -13853.786 -13853.786 -14005.344 -14005.344 293.19932 293.19932 47900.196 47900.196 -1301.2151 -1301.2151 Loop time of 280.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.882 hours/ns, 3.567 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 | 279.38 | 279.38 | 279.38 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.06 Output | 0.00024502 | 0.00024502 | 0.00024502 | 0.0 | 0.00 Modify | 0.74462 | 0.74462 | 0.74462 | 0.0 | 0.27 Other | | 0.09984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343650.0 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 85.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990897275899, Press = 4.57403265963424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13853.786 -13853.786 -14005.344 -14005.344 293.19932 293.19932 47900.196 47900.196 -1301.2151 -1301.2151 22000 -13854.484 -13854.484 -14005.332 -14005.332 291.82534 291.82534 47878.184 47878.184 -473.09196 -473.09196 Loop time of 281.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.281 hours/ns, 3.548 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 | 280.81 | 280.81 | 280.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.05 Output | 0.00017575 | 0.00017575 | 0.00017575 | 0.0 | 0.00 Modify | 0.74397 | 0.74397 | 0.74397 | 0.0 | 0.26 Other | | 0.1006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.000 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343572.0 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740151247055, Press = 3.87252824893604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13814.105 -13814.105 -13983.913 -13983.913 328.50427 328.50427 48005.223 48005.223 -1828.6173 -1828.6173 23000 -13811.482 -13811.482 -13983.606 -13983.606 332.98579 332.98579 47983.714 47983.714 -852.49624 -852.49624 Loop time of 279.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.544 hours/ns, 3.582 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 | 278.17 | 278.17 | 278.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.05 Output | 0.00017739 | 0.00017739 | 0.00017739 | 0.0 | 0.00 Modify | 0.73717 | 0.73717 | 0.73717 | 0.0 | 0.26 Other | | 0.1006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343500.0 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713782550651, Press = 0.767918782872704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13811.482 -13811.482 -13983.606 -13983.606 332.98579 332.98579 47983.714 47983.714 -852.49624 -852.49624 24000 -13815.191 -13815.191 -13988.493 -13988.493 335.26374 335.26374 47938.073 47938.073 330.31876 330.31876 Loop time of 274.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.384 hours/ns, 3.637 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 | 274 | 274 | 274 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.06 Output | 0.00017644 | 0.00017644 | 0.00017644 | 0.0 | 0.00 Modify | 0.72804 | 0.72804 | 0.72804 | 0.0 | 0.26 Other | | 0.1005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343530.0 ave 343530 max 343530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343530 Ave neighs/atom = 85.882500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.658762478906, Press = 4.45041602780599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13815.191 -13815.191 -13988.493 -13988.493 335.26374 335.26374 47938.073 47938.073 330.31876 330.31876 25000 -13802.892 -13802.892 -13982.208 -13982.208 346.89912 346.89912 47940.576 47940.576 1537.979 1537.979 Loop time of 273.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.855 hours/ns, 3.662 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 | 272.11 | 272.11 | 272.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.151 | 0.151 | 0.151 | 0.0 | 0.06 Output | 0.00017534 | 0.00017534 | 0.00017534 | 0.0 | 0.00 Modify | 0.72035 | 0.72035 | 0.72035 | 0.0 | 0.26 Other | | 0.1004 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343686.0 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779527353119, Press = 3.61081145143542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13802.892 -13802.892 -13982.208 -13982.208 346.89912 346.89912 47940.576 47940.576 1537.979 1537.979 26000 -13818.412 -13818.412 -13986.418 -13986.418 325.01831 325.01831 47997.54 47997.54 -2222.1166 -2222.1166 Loop time of 271.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.501 hours/ns, 3.679 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 | 270.84 | 270.84 | 270.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.05 Output | 0.00017551 | 0.00017551 | 0.00017551 | 0.0 | 0.00 Modify | 0.71017 | 0.71017 | 0.71017 | 0.0 | 0.26 Other | | 0.09941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813287501526, Press = 3.69257659178284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13818.412 -13818.412 -13986.418 -13986.418 325.01831 325.01831 47997.54 47997.54 -2222.1166 -2222.1166 27000 -13814.013 -13814.013 -13984.948 -13984.948 330.68549 330.68549 47920.201 47920.201 1832.325 1832.325 Loop time of 274.695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.304 hours/ns, 3.640 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 | 273.73 | 273.73 | 273.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.05 Output | 0.00017403 | 0.00017403 | 0.00017403 | 0.0 | 0.00 Modify | 0.71671 | 0.71671 | 0.71671 | 0.0 | 0.26 Other | | 0.1006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343590.0 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812701869711, Press = 2.16634004429341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13814.013 -13814.013 -13984.948 -13984.948 330.68549 330.68549 47920.201 47920.201 1832.325 1832.325 28000 -13814.415 -13814.415 -13984.605 -13984.605 329.24434 329.24434 47977.513 47977.513 -892.51578 -892.51578 Loop time of 273.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 76.017 hours/ns, 3.654 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 | 272.69 | 272.69 | 272.69 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.06 Output | 0.00017569 | 0.00017569 | 0.00017569 | 0.0 | 0.00 Modify | 0.72004 | 0.72004 | 0.72004 | 0.0 | 0.26 Other | | 0.09967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808435972709, Press = 2.05486200550555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13814.415 -13814.415 -13984.605 -13984.605 329.24434 329.24434 47977.513 47977.513 -892.51578 -892.51578 29000 -13815.122 -13815.122 -13986.969 -13986.969 332.44965 332.44965 47897.476 47897.476 2454.0645 2454.0645 Loop time of 277.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.995 hours/ns, 3.608 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 | 276.19 | 276.19 | 276.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.06 Output | 0.0001787 | 0.0001787 | 0.0001787 | 0.0 | 0.00 Modify | 0.73509 | 0.73509 | 0.73509 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343572.0 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832929986884, Press = 4.3511841933855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13815.122 -13815.122 -13986.969 -13986.969 332.44965 332.44965 47897.476 47897.476 2454.0645 2454.0645 30000 -13815.176 -13815.176 -13985.572 -13985.572 329.6427 329.6427 47983.373 47983.373 -1203.1765 -1203.1765 Loop time of 280.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 78.041 hours/ns, 3.559 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 | 279.95 | 279.95 | 279.95 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.06 Output | 0.00017396 | 0.00017396 | 0.00017396 | 0.0 | 0.00 Modify | 0.74242 | 0.74242 | 0.74242 | 0.0 | 0.26 Other | | 0.1009 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343654.0 ave 343654 max 343654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343654 Ave neighs/atom = 85.913500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859564673594, Press = 1.4886520359449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13815.176 -13815.176 -13985.572 -13985.572 329.6427 329.6427 47983.373 47983.373 -1203.1765 -1203.1765 31000 -13814.742 -13814.742 -13982.417 -13982.417 324.38022 324.38022 47949.048 47949.048 774.15801 774.15801 Loop time of 274.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.194 hours/ns, 3.646 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 | 273.33 | 273.33 | 273.33 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.06 Output | 0.00017713 | 0.00017713 | 0.00017713 | 0.0 | 0.00 Modify | 0.71782 | 0.71782 | 0.71782 | 0.0 | 0.26 Other | | 0.1003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343552.0 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913851452249, Press = 3.0412094635442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13814.742 -13814.742 -13982.417 -13982.417 324.38022 324.38022 47949.048 47949.048 774.15801 774.15801 32000 -13811.82 -13811.82 -13985.615 -13985.615 336.21884 336.21884 47950.848 47950.848 248.60004 248.60004 Loop time of 276.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.861 hours/ns, 3.614 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 | 275.72 | 275.72 | 275.72 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.06 Output | 0.00021868 | 0.00021868 | 0.00021868 | 0.0 | 0.00 Modify | 0.73017 | 0.73017 | 0.73017 | 0.0 | 0.26 Other | | 0.1006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343618.0 ave 343618 max 343618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343618 Ave neighs/atom = 85.904500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896417779284, Press = -0.366773513010755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13811.82 -13811.82 -13985.615 -13985.615 336.21884 336.21884 47950.848 47950.848 248.60004 248.60004 33000 -13818.192 -13818.192 -13988.65 -13988.65 329.76316 329.76316 47960.316 47960.316 -786.03361 -786.03361 Loop time of 275.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.645 hours/ns, 3.624 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 | 274.94 | 274.94 | 274.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.05 Output | 0.00022765 | 0.00022765 | 0.00022765 | 0.0 | 0.00 Modify | 0.72608 | 0.72608 | 0.72608 | 0.0 | 0.26 Other | | 0.1011 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343604.0 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85283250831, Press = 4.43892107466297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13818.192 -13818.192 -13988.65 -13988.65 329.76316 329.76316 47960.316 47960.316 -786.03361 -786.03361 34000 -13810.389 -13810.389 -13981.714 -13981.714 331.44005 331.44005 47948.792 47948.792 1138.7984 1138.7984 Loop time of 278.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.336 hours/ns, 3.592 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 | 277.42 | 277.42 | 277.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.06 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.73239 | 0.73239 | 0.73239 | 0.0 | 0.26 Other | | 0.101 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343544.0 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 85.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870933985955, Press = 2.5766082652309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13810.389 -13810.389 -13981.714 -13981.714 331.44005 331.44005 47948.792 47948.792 1138.7984 1138.7984 35000 -13815.381 -13815.381 -13988.221 -13988.221 334.3697 334.3697 47978.003 47978.003 -1385.0433 -1385.0433 Loop time of 273.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.950 hours/ns, 3.657 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 | 272.46 | 272.46 | 272.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.06 Output | 0.00018569 | 0.00018569 | 0.00018569 | 0.0 | 0.00 Modify | 0.71191 | 0.71191 | 0.71191 | 0.0 | 0.26 Other | | 0.09974 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862954632485, Press = 1.72969215381619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13815.381 -13815.381 -13988.221 -13988.221 334.3697 334.3697 47978.003 47978.003 -1385.0433 -1385.0433 36000 -13813.582 -13813.582 -13986.384 -13986.384 334.29765 334.29765 47934.683 47934.683 870.14327 870.14327 Loop time of 269.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.996 hours/ns, 3.704 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 | 269.03 | 269.03 | 269.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.06 Output | 0.00017791 | 0.00017791 | 0.00017791 | 0.0 | 0.00 Modify | 0.70557 | 0.70557 | 0.70557 | 0.0 | 0.26 Other | | 0.09921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343538.0 ave 343538 max 343538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343538 Ave neighs/atom = 85.884500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909100339224, Press = 2.57479415113402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13813.582 -13813.582 -13986.384 -13986.384 334.29765 334.29765 47934.683 47934.683 870.14327 870.14327 37000 -13815.301 -13815.301 -13987.328 -13987.328 332.79772 332.79772 47944.016 47944.016 186.65856 186.65856 Loop time of 278.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.313 hours/ns, 3.593 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 | 277.34 | 277.34 | 277.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.06 Output | 0.00017283 | 0.00017283 | 0.00017283 | 0.0 | 0.00 Modify | 0.73349 | 0.73349 | 0.73349 | 0.0 | 0.26 Other | | 0.1013 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877818233634, Press = 0.257157859836456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13815.301 -13815.301 -13987.328 -13987.328 332.79772 332.79772 47944.016 47944.016 186.65856 186.65856 38000 -13808.245 -13808.245 -13984.706 -13984.706 341.37711 341.37711 47957.512 47957.512 224.34938 224.34938 Loop time of 274.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.359 hours/ns, 3.638 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 | 273.92 | 273.92 | 273.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.06 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.72237 | 0.72237 | 0.72237 | 0.0 | 0.26 Other | | 0.1004 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343660.0 ave 343660 max 343660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343660 Ave neighs/atom = 85.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919723019392, Press = 1.93671234031533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13808.245 -13808.245 -13984.706 -13984.706 341.37711 341.37711 47957.512 47957.512 224.34938 224.34938 39000 -13817.27 -13817.27 -13986.386 -13986.386 327.16783 327.16783 47949.54 47949.54 132.45457 132.45457 Loop time of 274.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.272 hours/ns, 3.642 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 | 273.62 | 273.62 | 273.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.05 Output | 0.00017509 | 0.00017509 | 0.00017509 | 0.0 | 0.00 Modify | 0.71242 | 0.71242 | 0.71242 | 0.0 | 0.26 Other | | 0.09891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956204537678, Press = 2.89341307120283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13817.27 -13817.27 -13986.386 -13986.386 327.16783 327.16783 47949.54 47949.54 132.45457 132.45457 40000 -13813.893 -13813.893 -13985.334 -13985.334 331.66398 331.66398 47945.052 47945.052 745.49933 745.49933 Loop time of 274.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.380 hours/ns, 3.637 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 | 274 | 274 | 274 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.05 Output | 0.00025331 | 0.00025331 | 0.00025331 | 0.0 | 0.00 Modify | 0.72096 | 0.72096 | 0.72096 | 0.0 | 0.26 Other | | 0.1008 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343642.0 ave 343642 max 343642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343642 Ave neighs/atom = 85.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982989346744, Press = 2.51815175829655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13813.893 -13813.893 -13985.334 -13985.334 331.66398 331.66398 47945.052 47945.052 745.49933 745.49933 41000 -13809.631 -13809.631 -13983.849 -13983.849 337.0363 337.0363 47983.632 47983.632 -939.02662 -939.02662 Loop time of 273.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.850 hours/ns, 3.662 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 | 272.1 | 272.1 | 272.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.05 Output | 0.00046157 | 0.00046157 | 0.00046157 | 0.0 | 0.00 Modify | 0.71307 | 0.71307 | 0.71307 | 0.0 | 0.26 Other | | 0.1001 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343636.0 ave 343636 max 343636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343636 Ave neighs/atom = 85.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997924515767, Press = 0.940871716778852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13809.631 -13809.631 -13983.849 -13983.849 337.0363 337.0363 47983.632 47983.632 -939.02662 -939.02662 42000 -13819.295 -13819.295 -13986.837 -13986.837 324.12053 324.12053 47946.281 47946.281 233.98193 233.98193 Loop time of 274.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.168 hours/ns, 3.647 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 | 273.24 | 273.24 | 273.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.05 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.71566 | 0.71566 | 0.71566 | 0.0 | 0.26 Other | | 0.1001 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343590.0 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982228361673, Press = 2.00098960709644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13819.295 -13819.295 -13986.837 -13986.837 324.12053 324.12053 47946.281 47946.281 233.98193 233.98193 43000 -13813.047 -13813.047 -13985.245 -13985.245 333.12754 333.12754 47931.015 47931.015 1278.6923 1278.6923 Loop time of 271.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.428 hours/ns, 3.683 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 | 270.58 | 270.58 | 270.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.05 Output | 0.00017683 | 0.00017683 | 0.00017683 | 0.0 | 0.00 Modify | 0.70828 | 0.70828 | 0.70828 | 0.0 | 0.26 Other | | 0.1008 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343622.0 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.905500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015298467053, Press = 2.33805890774438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13813.047 -13813.047 -13985.245 -13985.245 333.12754 333.12754 47931.015 47931.015 1278.6923 1278.6923 44000 -13810.894 -13810.894 -13984.799 -13984.799 336.43079 336.43079 47961.747 47961.747 -74.327813 -74.327813 Loop time of 268.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.692 hours/ns, 3.719 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 | 267.95 | 267.95 | 267.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.05 Output | 0.00022539 | 0.00022539 | 0.00022539 | 0.0 | 0.00 Modify | 0.69974 | 0.69974 | 0.69974 | 0.0 | 0.26 Other | | 0.09966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343708.0 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 85.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015172697805, Press = -0.273913676460339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13810.894 -13810.894 -13984.799 -13984.799 336.43079 336.43079 47961.747 47961.747 -74.327813 -74.327813 45000 -13812.936 -13812.936 -13982.287 -13982.287 327.62043 327.62043 47999.133 47999.133 -1343.3404 -1343.3404 Loop time of 268.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.449 hours/ns, 3.731 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 | 267.08 | 267.08 | 267.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.05 Output | 0.00017532 | 0.00017532 | 0.00017532 | 0.0 | 0.00 Modify | 0.69485 | 0.69485 | 0.69485 | 0.0 | 0.26 Other | | 0.09906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343550.0 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 85.887500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059516480669, Press = 3.37918547473677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13812.936 -13812.936 -13982.287 -13982.287 327.62043 327.62043 47999.133 47999.133 -1343.3404 -1343.3404 46000 -13814.192 -13814.192 -13987.228 -13987.228 334.74986 334.74986 47944.013 47944.013 414.23292 414.23292 Loop time of 266.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.924 hours/ns, 3.758 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 | 265.2 | 265.2 | 265.2 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.06 Output | 0.00017398 | 0.00017398 | 0.00017398 | 0.0 | 0.00 Modify | 0.68446 | 0.68446 | 0.68446 | 0.0 | 0.26 Other | | 0.09865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343478.0 ave 343478 max 343478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343478 Ave neighs/atom = 85.869500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032081546343, Press = 0.829836004959059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13814.192 -13814.192 -13987.228 -13987.228 334.74986 334.74986 47944.013 47944.013 414.23292 414.23292 47000 -13807.447 -13807.447 -13983.563 -13983.563 340.70814 340.70814 47974.458 47974.458 -422.52759 -422.52759 Loop time of 264.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.545 hours/ns, 3.777 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 | 263.84 | 263.84 | 263.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.68081 | 0.68081 | 0.68081 | 0.0 | 0.26 Other | | 0.09931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 47956.803322067 LAMMPS calculation completed