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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.181212 35.181212 35.181212) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.181212 35.181212 35.181212) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43544.4095973917 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17400.841 -17400.841 -17542.035 -17542.035 273.15 273.15 43544.41 43544.41 3463.2152 3463.2152 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60514 273.60514 43801.881 43801.881 2493.6471 2493.6471 Loop time of 112.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.326 hours/ns, 8.867 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.79 | 111.79 | 111.79 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 0.18 Output | 0.00026452 | 0.00026452 | 0.00026452 | 0.0 | 0.00 Modify | 0.68153 | 0.68153 | 0.68153 | 0.0 | 0.60 Other | | 0.1041 | | | 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17254.412 -17254.412 -17395.842 -17395.842 273.60514 273.60514 43801.881 43801.881 2493.6471 2493.6471 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.3607 268.3607 43839.425 43839.425 601.8683 601.8683 Loop time of 115.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.097 hours/ns, 8.654 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 | 114.56 | 114.56 | 114.56 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20202 | 0.20202 | 0.20202 | 0.0 | 0.17 Output | 0.00021126 | 0.00021126 | 0.00021126 | 0.0 | 0.00 Modify | 0.68412 | 0.68412 | 0.68412 | 0.0 | 0.59 Other | | 0.1055 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295.00 ave 8295 max 8295 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: 969180.0 ave 969180 max 969180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969180 Ave neighs/atom = 242.29500 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.3607 268.3607 43839.425 43839.425 601.8683 601.8683 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47501 270.47501 43859.595 43859.595 -294.71048 -294.71048 Loop time of 117.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.535 hours/ns, 8.538 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 | 116.13 | 116.13 | 116.13 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.17 Output | 0.0002158 | 0.0002158 | 0.0002158 | 0.0 | 0.00 Modify | 0.68738 | 0.68738 | 0.68738 | 0.0 | 0.59 Other | | 0.1061 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283.00 ave 8283 max 8283 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: 968580.0 ave 968580 max 968580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968580 Ave neighs/atom = 242.14500 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17241.318 -17241.318 -17391.284 -17391.284 290.11898 290.11898 43899.029 43899.029 -910.98686 -910.98686 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.027 43887.027 -158.64565 -158.64565 Loop time of 114.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.779 hours/ns, 8.741 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 | 113.42 | 113.42 | 113.42 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.17 Output | 0.0002219 | 0.0002219 | 0.0002219 | 0.0 | 0.00 Modify | 0.67673 | 0.67673 | 0.67673 | 0.0 | 0.59 Other | | 0.104 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 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: 966790.0 ave 966790 max 966790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966790 Ave neighs/atom = 241.69750 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.027 43887.027 -158.64565 -158.64565 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.59336 445.59336 Loop time of 114.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.833 hours/ns, 8.726 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 | 113.61 | 113.61 | 113.61 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20059 | 0.20059 | 0.20059 | 0.0 | 0.18 Output | 0.00017254 | 0.00017254 | 0.00017254 | 0.0 | 0.00 Modify | 0.68708 | 0.68708 | 0.68708 | 0.0 | 0.60 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: 8278.00 ave 8278 max 8278 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: 966600.0 ave 966600 max 966600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966600 Ave neighs/atom = 241.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.037324318981, Press = 241.719395374219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.59336 445.59336 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.548 43846.548 1368.7803 1368.7803 Loop time of 114.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.695 hours/ns, 8.764 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 | 113.1 | 113.1 | 113.1 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 0.17 Output | 0.00021743 | 0.00021743 | 0.00021743 | 0.0 | 0.00 Modify | 0.69867 | 0.69867 | 0.69867 | 0.0 | 0.61 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 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: 967996.0 ave 967996 max 967996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967996 Ave neighs/atom = 241.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662096229545, Press = 11.2263788327445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.006 | 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 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.548 43846.548 1368.7803 1368.7803 7000 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.322 43872.322 58.51426 58.51426 Loop time of 113.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.566 hours/ns, 8.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.64 | 112.64 | 112.64 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1994 | 0.1994 | 0.1994 | 0.0 | 0.18 Output | 0.00017991 | 0.00017991 | 0.00017991 | 0.0 | 0.00 Modify | 0.69593 | 0.69593 | 0.69593 | 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: 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: 967626.0 ave 967626 max 967626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967626 Ave neighs/atom = 241.90650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009686573058, Press = -9.88790960917297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.322 43872.322 58.51426 58.51426 8000 -17239.238 -17239.238 -17388.433 -17388.433 288.62878 288.62878 43921.436 43921.436 -1669.5863 -1669.5863 Loop time of 114.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.667 hours/ns, 8.772 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19923 | 0.19923 | 0.19923 | 0.0 | 0.17 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.7043 | 0.7043 | 0.7043 | 0.0 | 0.62 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289.00 ave 8289 max 8289 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: 967140.0 ave 967140 max 967140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967140 Ave neighs/atom = 241.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767085944025, Press = -12.4725873535798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17239.238 -17239.238 -17388.433 -17388.433 288.62878 288.62878 43921.436 43921.436 -1669.5863 -1669.5863 9000 -17241.836 -17241.836 -17395.311 -17395.311 296.9077 296.9077 43954.762 43954.762 -3094.149 -3094.149 Loop time of 113.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.538 hours/ns, 8.808 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.54 | 112.54 | 112.54 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19923 | 0.19923 | 0.19923 | 0.0 | 0.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.69413 | 0.69413 | 0.69413 | 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: 8306.00 ave 8306 max 8306 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: 966052.0 ave 966052 max 966052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966052 Ave neighs/atom = 241.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110845725644, Press = 3.39990053619769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17241.836 -17241.836 -17395.311 -17395.311 296.9077 296.9077 43954.762 43954.762 -3094.149 -3094.149 10000 -17238.566 -17238.566 -17390.626 -17390.626 294.16903 294.16903 43895.746 43895.746 -618.11649 -618.11649 Loop time of 112.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.264 hours/ns, 8.885 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 | 111.56 | 111.56 | 111.56 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 0.18 Output | 0.00017431 | 0.00017431 | 0.00017431 | 0.0 | 0.00 Modify | 0.693 | 0.693 | 0.693 | 0.0 | 0.62 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: 8289.00 ave 8289 max 8289 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: 965254.0 ave 965254 max 965254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965254 Ave neighs/atom = 241.31350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214309368004, Press = 10.093281043686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17238.566 -17238.566 -17390.626 -17390.626 294.16903 294.16903 43895.746 43895.746 -618.11649 -618.11649 11000 -17238.381 -17238.381 -17391.589 -17391.589 296.39116 296.39116 43859.237 43859.237 839.70703 839.70703 Loop time of 113.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.520 hours/ns, 8.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.47 | 112.47 | 112.47 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.18 Output | 0.00022092 | 0.00022092 | 0.00022092 | 0.0 | 0.00 Modify | 0.69385 | 0.69385 | 0.69385 | 0.0 | 0.61 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292.00 ave 8292 max 8292 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: 966684.0 ave 966684 max 966684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966684 Ave neighs/atom = 241.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115481799418, Press = 3.82845785601782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17238.381 -17238.381 -17391.589 -17391.589 296.39116 296.39116 43859.237 43859.237 839.70703 839.70703 12000 -17237.525 -17237.525 -17393.072 -17393.072 300.91621 300.91621 43873.836 43873.836 98.699037 98.699037 Loop time of 113.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.658 hours/ns, 8.774 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2002 | 0.2002 | 0.2002 | 0.0 | 0.18 Output | 0.00017914 | 0.00017914 | 0.00017914 | 0.0 | 0.00 Modify | 0.70017 | 0.70017 | 0.70017 | 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: 8316.00 ave 8316 max 8316 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: 967562.0 ave 967562 max 967562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967562 Ave neighs/atom = 241.89050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375799014952, Press = -0.827796885086139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.006 | 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 12000 -17237.525 -17237.525 -17393.072 -17393.072 300.91621 300.91621 43873.836 43873.836 98.699037 98.699037 13000 -17237.325 -17237.325 -17390.456 -17390.456 296.24157 296.24157 43898.47 43898.47 -789.01662 -789.01662 Loop time of 113.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.447 hours/ns, 8.833 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.22 | 112.22 | 112.22 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.18 Output | 0.00017665 | 0.00017665 | 0.00017665 | 0.0 | 0.00 Modify | 0.69365 | 0.69365 | 0.69365 | 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: 8302.00 ave 8302 max 8302 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: 967664.0 ave 967664 max 967664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967664 Ave neighs/atom = 241.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408089425291, Press = -10.140865526854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17237.325 -17237.325 -17390.456 -17390.456 296.24157 296.24157 43898.47 43898.47 -789.01662 -789.01662 14000 -17237.67 -17237.67 -17389.451 -17389.451 293.62946 293.62946 43953.457 43953.457 -2792.1776 -2792.1776 Loop time of 113.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.393 hours/ns, 8.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19734 | 0.19734 | 0.19734 | 0.0 | 0.17 Output | 0.00017742 | 0.00017742 | 0.00017742 | 0.0 | 0.00 Modify | 0.69257 | 0.69257 | 0.69257 | 0.0 | 0.61 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296.00 ave 8296 max 8296 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: 966906.0 ave 966906 max 966906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966906 Ave neighs/atom = 241.72650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364617093783, Press = -2.11616552920914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17237.67 -17237.67 -17389.451 -17389.451 293.62946 293.62946 43953.457 43953.457 -2792.1776 -2792.1776 15000 -17234.528 -17234.528 -17385.728 -17385.728 292.50519 292.50519 43897.186 43897.186 -544.80262 -544.80262 Loop time of 110.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.792 hours/ns, 9.021 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 | 109.87 | 109.87 | 109.87 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19681 | 0.19681 | 0.19681 | 0.0 | 0.18 Output | 0.00022589 | 0.00022589 | 0.00022589 | 0.0 | 0.00 Modify | 0.68443 | 0.68443 | 0.68443 | 0.0 | 0.62 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 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: 965162.0 ave 965162 max 965162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965162 Ave neighs/atom = 241.29050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344407544409, Press = 2.554352371488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17234.528 -17234.528 -17385.728 -17385.728 292.50519 292.50519 43897.186 43897.186 -544.80262 -544.80262 16000 -17239.596 -17239.596 -17392.381 -17392.381 295.57253 295.57253 43893.758 43893.758 -754.30876 -754.30876 Loop time of 111.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.064 hours/ns, 8.942 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.84 | 110.84 | 110.84 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 0.18 Output | 0.00022284 | 0.00022284 | 0.00022284 | 0.0 | 0.00 Modify | 0.68742 | 0.68742 | 0.68742 | 0.0 | 0.61 Other | | 0.1017 | | | 0.09 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: 966642.0 ave 966642 max 966642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966642 Ave neighs/atom = 241.66050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.512565661682, Press = 1.42295584672713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17239.596 -17239.596 -17392.381 -17392.381 295.57253 295.57253 43893.758 43893.758 -754.30876 -754.30876 17000 -17236.015 -17236.015 -17389.467 -17389.467 296.86316 296.86316 43891.32 43891.32 -336.24593 -336.24593 Loop time of 111.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.005 hours/ns, 8.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.63 | 110.63 | 110.63 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19637 | 0.19637 | 0.19637 | 0.0 | 0.18 Output | 0.00022126 | 0.00022126 | 0.00022126 | 0.0 | 0.00 Modify | 0.68826 | 0.68826 | 0.68826 | 0.0 | 0.62 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: 8299.00 ave 8299 max 8299 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: 967196.0 ave 967196 max 967196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967196 Ave neighs/atom = 241.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558098243827, Press = 2.70938877948444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17236.015 -17236.015 -17389.467 -17389.467 296.86316 296.86316 43891.32 43891.32 -336.24593 -336.24593 18000 -17240.467 -17240.467 -17392.304 -17392.304 293.73921 293.73921 43849.832 43849.832 1076.3524 1076.3524 Loop time of 112.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.326 hours/ns, 8.867 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 | 111.77 | 111.77 | 111.77 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.18 Output | 0.00017359 | 0.00017359 | 0.00017359 | 0.0 | 0.00 Modify | 0.69745 | 0.69745 | 0.69745 | 0.0 | 0.62 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: 8289.00 ave 8289 max 8289 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: 966810.0 ave 966810 max 966810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966810 Ave neighs/atom = 241.70250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.634291010102, Press = 4.45412704798179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17240.467 -17240.467 -17392.304 -17392.304 293.73921 293.73921 43849.832 43849.832 1076.3524 1076.3524 19000 -17237.784 -17237.784 -17389.343 -17389.343 293.20163 293.20163 43808.877 43808.877 2747.7718 2747.7718 Loop time of 111.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.949 hours/ns, 8.975 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 | 110.43 | 110.43 | 110.43 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1958 | 0.1958 | 0.1958 | 0.0 | 0.18 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.68883 | 0.68883 | 0.68883 | 0.0 | 0.62 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: 8290.00 ave 8290 max 8290 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: 967788.0 ave 967788 max 967788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967788 Ave neighs/atom = 241.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.572599637739, Press = 1.10866989590675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.006 | 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 19000 -17237.784 -17237.784 -17389.343 -17389.343 293.20163 293.20163 43808.877 43808.877 2747.7718 2747.7718 20000 -17237.337 -17237.337 -17389.232 -17389.232 293.85072 293.85072 43856.983 43856.983 996.43258 996.43258 Loop time of 112.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.178 hours/ns, 8.909 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.25 | 111.25 | 111.25 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19627 | 0.19627 | 0.19627 | 0.0 | 0.17 Output | 0.00022868 | 0.00022868 | 0.00022868 | 0.0 | 0.00 Modify | 0.68882 | 0.68882 | 0.68882 | 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: 8321.00 ave 8321 max 8321 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: 968562.0 ave 968562 max 968562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968562 Ave neighs/atom = 242.14050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.566712747668, Press = -1.99112786143134 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17237.337 -17237.337 -17389.232 -17389.232 293.85072 293.85072 43856.983 43856.983 996.43258 996.43258 21000 -17239.157 -17239.157 -17392.336 -17392.336 296.3352 296.3352 43874.913 43874.913 78.073571 78.073571 Loop time of 111.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.076 hours/ns, 8.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.89 | 110.89 | 110.89 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19721 | 0.19721 | 0.19721 | 0.0 | 0.18 Output | 0.00022269 | 0.00022269 | 0.00022269 | 0.0 | 0.00 Modify | 0.68622 | 0.68622 | 0.68622 | 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: 8305.00 ave 8305 max 8305 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: 967456.0 ave 967456 max 967456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967456 Ave neighs/atom = 241.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45089271762, Press = -1.16073594150003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17239.157 -17239.157 -17392.336 -17392.336 296.3352 296.3352 43874.913 43874.913 78.073571 78.073571 22000 -17237.437 -17237.437 -17392.008 -17392.008 299.02731 299.02731 43907.687 43907.687 -1064.1192 -1064.1192 Loop time of 112.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.264 hours/ns, 8.885 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 | 111.56 | 111.56 | 111.56 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 0.18 Output | 0.00017199 | 0.00017199 | 0.00017199 | 0.0 | 0.00 Modify | 0.69203 | 0.69203 | 0.69203 | 0.0 | 0.61 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8277.00 ave 8277 max 8277 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: 967622.0 ave 967622 max 967622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967622 Ave neighs/atom = 241.90550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396095765337, Press = -1.38633175654098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17237.437 -17237.437 -17392.008 -17392.008 299.02731 299.02731 43907.687 43907.687 -1064.1192 -1064.1192 23000 -17240.767 -17240.767 -17392.35 -17392.35 293.2461 293.2461 43930.501 43930.501 -2051.4341 -2051.4341 Loop time of 112.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.251 hours/ns, 8.889 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 | 111.51 | 111.51 | 111.51 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.18 Output | 0.00017978 | 0.00017978 | 0.00017978 | 0.0 | 0.00 Modify | 0.69383 | 0.69383 | 0.69383 | 0.0 | 0.62 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: 8306.00 ave 8306 max 8306 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: 966482.0 ave 966482 max 966482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966482 Ave neighs/atom = 241.62050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393439438617, Press = 0.682782896504984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17240.767 -17240.767 -17392.35 -17392.35 293.2461 293.2461 43930.501 43930.501 -2051.4341 -2051.4341 24000 -17239.145 -17239.145 -17389.32 -17389.32 290.52325 290.52325 43888.359 43888.359 -383.44833 -383.44833 Loop time of 111.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.040 hours/ns, 8.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.75 | 110.75 | 110.75 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.18 Output | 0.00017756 | 0.00017756 | 0.00017756 | 0.0 | 0.00 Modify | 0.69025 | 0.69025 | 0.69025 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262.00 ave 8262 max 8262 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: 966364.0 ave 966364 max 966364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966364 Ave neighs/atom = 241.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483406458638, Press = 3.82343981426657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17239.145 -17239.145 -17389.32 -17389.32 290.52325 290.52325 43888.359 43888.359 -383.44833 -383.44833 25000 -17239.777 -17239.777 -17391.268 -17391.268 293.06844 293.06844 43844.648 43844.648 1322.7314 1322.7314 Loop time of 113.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.390 hours/ns, 8.849 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19857 | 0.19857 | 0.19857 | 0.0 | 0.18 Output | 0.00017673 | 0.00017673 | 0.00017673 | 0.0 | 0.00 Modify | 0.69522 | 0.69522 | 0.69522 | 0.0 | 0.62 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 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: 967180.0 ave 967180 max 967180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967180 Ave neighs/atom = 241.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.538446012027, Press = 2.72290107090942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17239.777 -17239.777 -17391.268 -17391.268 293.06844 293.06844 43844.648 43844.648 1322.7314 1322.7314 26000 -17240.091 -17240.091 -17388.487 -17388.487 287.0811 287.0811 43834.271 43834.271 1790.3559 1790.3559 Loop time of 110.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.822 hours/ns, 9.012 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.97 | 109.97 | 109.97 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.198 | 0.198 | 0.198 | 0.0 | 0.18 Output | 0.00017803 | 0.00017803 | 0.00017803 | 0.0 | 0.00 Modify | 0.6855 | 0.6855 | 0.6855 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8329.00 ave 8329 max 8329 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: 967832.0 ave 967832 max 967832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967832 Ave neighs/atom = 241.95800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.561317950978, Press = 0.491380835469693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.006 | 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 26000 -17240.091 -17240.091 -17388.487 -17388.487 287.0811 287.0811 43834.271 43834.271 1790.3559 1790.3559 27000 -17241.888 -17241.888 -17393.12 -17393.12 292.56858 292.56858 43855.72 43855.72 738.75912 738.75912 Loop time of 111.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.951 hours/ns, 8.975 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 | 110.44 | 110.44 | 110.44 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19649 | 0.19649 | 0.19649 | 0.0 | 0.18 Output | 0.00017634 | 0.00017634 | 0.00017634 | 0.0 | 0.00 Modify | 0.68756 | 0.68756 | 0.68756 | 0.0 | 0.62 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: 8287.00 ave 8287 max 8287 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: 968088.0 ave 968088 max 968088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968088 Ave neighs/atom = 242.02200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481424119491, Press = -0.561564405319197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17241.888 -17241.888 -17393.12 -17393.12 292.56858 292.56858 43855.72 43855.72 738.75912 738.75912 28000 -17240.628 -17240.628 -17388.028 -17388.028 285.15599 285.15599 43879.739 43879.739 -59.357306 -59.357306 Loop time of 111.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.067 hours/ns, 8.941 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 | 110.85 | 110.85 | 110.85 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19881 | 0.19881 | 0.19881 | 0.0 | 0.18 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.69306 | 0.69306 | 0.69306 | 0.0 | 0.62 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317.00 ave 8317 max 8317 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: 967752.0 ave 967752 max 967752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967752 Ave neighs/atom = 241.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426467700086, Press = -0.577441489680347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17240.628 -17240.628 -17388.028 -17388.028 285.15599 285.15599 43879.739 43879.739 -59.357306 -59.357306 29000 -17237.661 -17237.661 -17388.258 -17388.258 291.33912 291.33912 43906.479 43906.479 -872.46335 -872.46335 Loop time of 112.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.168 hours/ns, 8.912 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 | 111.21 | 111.21 | 111.21 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19927 | 0.19927 | 0.19927 | 0.0 | 0.18 Output | 0.00027897 | 0.00027897 | 0.00027897 | 0.0 | 0.00 Modify | 0.69048 | 0.69048 | 0.69048 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 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: 967052.0 ave 967052 max 967052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967052 Ave neighs/atom = 241.76300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351973554439, Press = 0.615119631240362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17237.661 -17237.661 -17388.258 -17388.258 291.33912 291.33912 43906.479 43906.479 -872.46335 -872.46335 30000 -17242.114 -17242.114 -17391.742 -17391.742 289.46652 289.46652 43891.909 43891.909 -584.15605 -584.15605 Loop time of 112.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.143 hours/ns, 8.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.12 | 111.12 | 111.12 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 0.18 Output | 0.00017863 | 0.00017863 | 0.00017863 | 0.0 | 0.00 Modify | 0.69359 | 0.69359 | 0.69359 | 0.0 | 0.62 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302.00 ave 8302 max 8302 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: 966134.0 ave 966134 max 966134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966134 Ave neighs/atom = 241.53350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397572409571, Press = 0.59871145354705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17242.114 -17242.114 -17391.742 -17391.742 289.46652 289.46652 43891.909 43891.909 -584.15605 -584.15605 31000 -17237.231 -17237.231 -17388.561 -17388.561 292.75829 292.75829 43906.581 43906.581 -889.76673 -889.76673 Loop time of 111.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.838 hours/ns, 9.008 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 | 110.03 | 110.03 | 110.03 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19719 | 0.19719 | 0.19719 | 0.0 | 0.18 Output | 0.00017607 | 0.00017607 | 0.00017607 | 0.0 | 0.00 Modify | 0.68688 | 0.68688 | 0.68688 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 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: 966856.0 ave 966856 max 966856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966856 Ave neighs/atom = 241.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415100553824, Press = 0.620907938422244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17237.231 -17237.231 -17388.561 -17388.561 292.75829 292.75829 43906.581 43906.581 -889.76673 -889.76673 32000 -17243.093 -17243.093 -17393.348 -17393.348 290.67855 290.67855 43883.879 43883.879 -339.56476 -339.56476 Loop time of 110.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.815 hours/ns, 9.014 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 | 109.95 | 109.95 | 109.95 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 0.18 Output | 0.00017552 | 0.00017552 | 0.00017552 | 0.0 | 0.00 Modify | 0.68391 | 0.68391 | 0.68391 | 0.0 | 0.62 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: 8280.00 ave 8280 max 8280 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: 966622.0 ave 966622 max 966622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966622 Ave neighs/atom = 241.65550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412656441154, Press = 1.43103714287424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17243.093 -17243.093 -17393.348 -17393.348 290.67855 290.67855 43883.879 43883.879 -339.56476 -339.56476 33000 -17236.368 -17236.368 -17389.334 -17389.334 295.92322 295.92322 43841.463 43841.463 1605.3645 1605.3645 Loop time of 112.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.298 hours/ns, 8.875 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.67 | 111.67 | 111.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.18 Output | 0.00016924 | 0.00016924 | 0.00016924 | 0.0 | 0.00 Modify | 0.69729 | 0.69729 | 0.69729 | 0.0 | 0.62 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: 8300.00 ave 8300 max 8300 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: 967242.0 ave 967242 max 967242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967242 Ave neighs/atom = 241.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41055378625, Press = 1.93340823515544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17236.368 -17236.368 -17389.334 -17389.334 295.92322 295.92322 43841.463 43841.463 1605.3645 1605.3645 34000 -17240.665 -17240.665 -17391.2 -17391.2 291.22058 291.22058 43783.6 43783.6 3641.551 3641.551 Loop time of 111.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.7 | 110.7 | 110.7 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19778 | 0.19778 | 0.19778 | 0.0 | 0.18 Output | 0.0002306 | 0.0002306 | 0.0002306 | 0.0 | 0.00 Modify | 0.68711 | 0.68711 | 0.68711 | 0.0 | 0.62 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: 8270.00 ave 8270 max 8270 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: 967874.0 ave 967874 max 967874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967874 Ave neighs/atom = 241.96850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452395269248, Press = -0.158780674600792 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17240.665 -17240.665 -17391.2 -17391.2 291.22058 291.22058 43783.6 43783.6 3641.551 3641.551 35000 -17238.201 -17238.201 -17391.706 -17391.706 296.96612 296.96612 43858.283 43858.283 944.92901 944.92901 Loop time of 113.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.540 hours/ns, 8.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.55 | 112.55 | 112.55 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19904 | 0.19904 | 0.19904 | 0.0 | 0.18 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.6949 | 0.6949 | 0.6949 | 0.0 | 0.61 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327.00 ave 8327 max 8327 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: 969364.0 ave 969364 max 969364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969364 Ave neighs/atom = 242.34100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442399503572, Press = -0.838336938524252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.006 | 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 35000 -17238.201 -17238.201 -17391.706 -17391.706 296.96612 296.96612 43858.283 43858.283 944.92901 944.92901 36000 -17243.689 -17243.689 -17394.889 -17394.889 292.50695 292.50695 43873.031 43873.031 76.574805 76.574805 Loop time of 112.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.254 hours/ns, 8.888 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 | 111.52 | 111.52 | 111.52 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.18 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.69395 | 0.69395 | 0.69395 | 0.0 | 0.62 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: 8311.00 ave 8311 max 8311 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: 967450.0 ave 967450 max 967450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967450 Ave neighs/atom = 241.86250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400581871275, Press = -0.447694183090532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17243.689 -17243.689 -17394.889 -17394.889 292.50695 292.50695 43873.031 43873.031 76.574805 76.574805 37000 -17240.517 -17240.517 -17391.826 -17391.826 292.7165 292.7165 43894.372 43894.372 -695.92368 -695.92368 Loop time of 112.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.198 hours/ns, 8.904 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 | 111.32 | 111.32 | 111.32 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19865 | 0.19865 | 0.19865 | 0.0 | 0.18 Output | 0.00022701 | 0.00022701 | 0.00022701 | 0.0 | 0.00 Modify | 0.68882 | 0.68882 | 0.68882 | 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: 8276.00 ave 8276 max 8276 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: 967682.0 ave 967682 max 967682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967682 Ave neighs/atom = 241.92050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424655677645, Press = 0.119604647350298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17240.517 -17240.517 -17391.826 -17391.826 292.7165 292.7165 43894.372 43894.372 -695.92368 -695.92368 38000 -17237.432 -17237.432 -17389.136 -17389.136 293.48159 293.48159 43941.598 43941.598 -2097.5788 -2097.5788 Loop time of 112.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.150 hours/ns, 8.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.15 | 111.15 | 111.15 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19855 | 0.19855 | 0.19855 | 0.0 | 0.18 Output | 0.00017549 | 0.00017549 | 0.00017549 | 0.0 | 0.00 Modify | 0.69248 | 0.69248 | 0.69248 | 0.0 | 0.62 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281.00 ave 8281 max 8281 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: 966788.0 ave 966788 max 966788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966788 Ave neighs/atom = 241.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448613473531, Press = 0.300520720034609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17237.432 -17237.432 -17389.136 -17389.136 293.48159 293.48159 43941.598 43941.598 -2097.5788 -2097.5788 39000 -17241.082 -17241.082 -17392.917 -17392.917 293.73635 293.73635 43917.382 43917.382 -1532.1936 -1532.1936 Loop time of 112.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.189 hours/ns, 8.906 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 | 111.28 | 111.28 | 111.28 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 0.18 Output | 0.00017703 | 0.00017703 | 0.00017703 | 0.0 | 0.00 Modify | 0.69615 | 0.69615 | 0.69615 | 0.0 | 0.62 Other | | 0.1036 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270.00 ave 8270 max 8270 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: 965458.0 ave 965458 max 965458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965458 Ave neighs/atom = 241.36450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442777551714, Press = 2.79464398936623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 -17241.082 -17241.082 -17392.917 -17392.917 293.73635 293.73635 43917.382 43917.382 -1532.1936 -1532.1936 40000 -17238.707 -17238.707 -17390.762 -17390.762 294.16151 294.16151 43849.665 43849.665 1213.9066 1213.9066 Loop time of 111.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.003 hours/ns, 8.960 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 | 110.62 | 110.62 | 110.62 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19782 | 0.19782 | 0.19782 | 0.0 | 0.18 Output | 0.00022677 | 0.00022677 | 0.00022677 | 0.0 | 0.00 Modify | 0.68862 | 0.68862 | 0.68862 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 966374.0 ave 966374 max 966374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966374 Ave neighs/atom = 241.59350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.499312333497, Press = 1.63592713649268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 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 40000 -17238.707 -17238.707 -17390.762 -17390.762 294.16151 294.16151 43849.665 43849.665 1213.9066 1213.9066 41000 -17238.492 -17238.492 -17390.252 -17390.252 293.58961 293.58961 43841.238 43841.238 1520.496 1520.496 Loop time of 112.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.233 hours/ns, 8.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.44 | 111.44 | 111.44 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 0.18 Output | 0.00022791 | 0.00022791 | 0.00022791 | 0.0 | 0.00 Modify | 0.69534 | 0.69534 | 0.69534 | 0.0 | 0.62 Other | | 0.1036 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8294.00 ave 8294 max 8294 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: 967534.0 ave 967534 max 967534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967534 Ave neighs/atom = 241.88350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492045071249, Press = 0.131011250276783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17238.492 -17238.492 -17390.252 -17390.252 293.58961 293.58961 43841.238 43841.238 1520.496 1520.496 42000 -17238.579 -17238.579 -17391.593 -17391.593 296.01522 296.01522 43884.937 43884.937 -252.50673 -252.50673 Loop time of 110.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.781 hours/ns, 9.024 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 | 109.83 | 109.83 | 109.83 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19732 | 0.19732 | 0.19732 | 0.0 | 0.18 Output | 0.00017804 | 0.00017804 | 0.00017804 | 0.0 | 0.00 Modify | 0.68509 | 0.68509 | 0.68509 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286.00 ave 8286 max 8286 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: 968154.0 ave 968154 max 968154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968154 Ave neighs/atom = 242.03850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519097869994, Press = -0.552150826538916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 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 42000 -17238.579 -17238.579 -17391.593 -17391.593 296.01522 296.01522 43884.937 43884.937 -252.50673 -252.50673 43000 -17243.379 -17243.379 -17392.387 -17392.387 288.26499 288.26499 43902.579 43902.579 -1045.9321 -1045.9321 Loop time of 113.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.434 hours/ns, 8.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.16 | 112.16 | 112.16 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1999 | 0.1999 | 0.1999 | 0.0 | 0.18 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.70007 | 0.70007 | 0.70007 | 0.0 | 0.62 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: 8293.00 ave 8293 max 8293 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: 967366.0 ave 967366 max 967366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967366 Ave neighs/atom = 241.84150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477168673754, Press = -0.0763609681962794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17243.379 -17243.379 -17392.387 -17392.387 288.26499 288.26499 43902.579 43902.579 -1045.9321 -1045.9321 44000 -17239.959 -17239.959 -17392.075 -17392.075 294.27901 294.27901 43924.486 43924.486 -1711.5953 -1711.5953 Loop time of 114.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.671 hours/ns, 8.771 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 | 113.01 | 113.01 | 113.01 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19898 | 0.19898 | 0.19898 | 0.0 | 0.17 Output | 0.00017729 | 0.00017729 | 0.00017729 | 0.0 | 0.00 Modify | 0.69842 | 0.69842 | 0.69842 | 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: 8255.00 ave 8255 max 8255 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: 966674.0 ave 966674 max 966674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966674 Ave neighs/atom = 241.66850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455295471918, Press = 0.917274250241787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17256.192 -17256.192 -17400.804 -17400.804 279.76193 279.76193 43983.134 43983.134 -4702.4166 -4702.4166 45000 -17262.286 -17262.286 -17402.451 -17402.451 271.15904 271.15904 43914.373 43914.373 -2180.6765 -2180.6765 Loop time of 112.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.167 hours/ns, 8.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.2 | 111.2 | 111.2 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.18 Output | 0.00017908 | 0.00017908 | 0.00017908 | 0.0 | 0.00 Modify | 0.69337 | 0.69337 | 0.69337 | 0.0 | 0.62 Other | | 0.1056 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 965292.0 ave 965292 max 965292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965292 Ave neighs/atom = 241.32300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714223336232, Press = 0.726841356135675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17262.286 -17262.286 -17402.451 -17402.451 271.15904 271.15904 43914.373 43914.373 -2180.6765 -2180.6765 46000 -17258.05 -17258.05 -17399.811 -17399.811 274.24595 274.24595 43896.39 43896.39 -1236.611 -1236.611 Loop time of 111.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.900 hours/ns, 8.990 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 | 110.25 | 110.25 | 110.25 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19715 | 0.19715 | 0.19715 | 0.0 | 0.18 Output | 0.00023048 | 0.00023048 | 0.00023048 | 0.0 | 0.00 Modify | 0.6861 | 0.6861 | 0.6861 | 0.0 | 0.62 Other | | 0.1037 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 967158.0 ave 967158 max 967158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967158 Ave neighs/atom = 241.78950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720260839965, Press = 0.57207073305997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17258.05 -17258.05 -17399.811 -17399.811 274.24595 274.24595 43896.39 43896.39 -1236.611 -1236.611 47000 -17261.592 -17261.592 -17402.017 -17402.017 271.66207 271.66207 43864.28 43864.28 -335.32459 -335.32459 Loop time of 113.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.396 hours/ns, 8.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2 | 0.2 | 0.2 | 0.0 | 0.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.69598 | 0.69598 | 0.69598 | 0.0 | 0.62 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: 8279.00 ave 8279 max 8279 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: 967262.0 ave 967262 max 967262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967262 Ave neighs/atom = 241.81550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.747253314234, Press = 0.446807751564719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17261.592 -17261.592 -17402.017 -17402.017 271.66207 271.66207 43864.28 43864.28 -335.32459 -335.32459 48000 -17259.626 -17259.626 -17401.003 -17401.003 273.50304 273.50304 43838.191 43838.191 773.94325 773.94325 Loop time of 111.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.025 hours/ns, 8.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.7 | 110.7 | 110.7 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19965 | 0.19965 | 0.19965 | 0.0 | 0.18 Output | 0.00017196 | 0.00017196 | 0.00017196 | 0.0 | 0.00 Modify | 0.68938 | 0.68938 | 0.68938 | 0.0 | 0.62 Other | | 0.1038 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281.00 ave 8281 max 8281 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: 968252.0 ave 968252 max 968252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968252 Ave neighs/atom = 242.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737415609761, Press = 0.294493639337312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17259.626 -17259.626 -17401.003 -17401.003 273.50304 273.50304 43838.191 43838.191 773.94325 773.94325 49000 -17268.537 -17268.537 -17407.359 -17407.359 268.56176 268.56176 43816.798 43816.798 1112.6762 1112.6762 Loop time of 111.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.875 hours/ns, 8.997 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 | 110.15 | 110.15 | 110.15 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19936 | 0.19936 | 0.19936 | 0.0 | 0.18 Output | 0.00027473 | 0.00027473 | 0.00027473 | 0.0 | 0.00 Modify | 0.69271 | 0.69271 | 0.69271 | 0.0 | 0.62 Other | | 0.1053 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8259.00 ave 8259 max 8259 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: 968932.0 ave 968932 max 968932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968932 Ave neighs/atom = 242.23300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725658938142, Press = 0.623264156481569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 49000 -17268.537 -17268.537 -17407.359 -17407.359 268.56176 268.56176 43816.798 43816.798 1112.6762 1112.6762 50000 -17260.25 -17260.25 -17400.101 -17400.101 270.55121 270.55121 43794.815 43794.815 2447.2381 2447.2381 Loop time of 110.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.760 hours/ns, 9.030 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 | 109.75 | 109.75 | 109.75 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19791 | 0.19791 | 0.19791 | 0.0 | 0.18 Output | 0.00017713 | 0.00017713 | 0.00017713 | 0.0 | 0.00 Modify | 0.68452 | 0.68452 | 0.68452 | 0.0 | 0.62 Other | | 0.1046 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296.00 ave 8296 max 8296 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: 969784.0 ave 969784 max 969784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969784 Ave neighs/atom = 242.44600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.69420486145, Press = 1.01159423796624 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 50000 -17260.25 -17260.25 -17400.101 -17400.101 270.55121 270.55121 43794.815 43794.815 2447.2381 2447.2381 51000 -17263.856 -17263.856 -17405.448 -17405.448 273.9184 273.9184 43789.054 43789.054 2306.5694 2306.5694 Loop time of 112.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.219 hours/ns, 8.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.39 | 111.39 | 111.39 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.18 Output | 0.00017553 | 0.00017553 | 0.00017553 | 0.0 | 0.00 Modify | 0.69493 | 0.69493 | 0.69493 | 0.0 | 0.62 Other | | 0.1057 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289.00 ave 8289 max 8289 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: 969496.0 ave 969496 max 969496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969496 Ave neighs/atom = 242.37400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.687803490493, Press = 1.91416473644819 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 51000 -17263.856 -17263.856 -17405.448 -17405.448 273.9184 273.9184 43789.054 43789.054 2306.5694 2306.5694 52000 -17258.982 -17258.982 -17401.01 -17401.01 274.76407 274.76407 43837.901 43837.901 698.42959 698.42959 Loop time of 111.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.932 hours/ns, 8.980 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 | 110.36 | 110.36 | 110.36 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 0.18 Output | 0.00018464 | 0.00018464 | 0.00018464 | 0.0 | 0.00 Modify | 0.68818 | 0.68818 | 0.68818 | 0.0 | 0.62 Other | | 0.1047 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314.00 ave 8314 max 8314 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: 970144.0 ave 970144 max 970144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970144 Ave neighs/atom = 242.53600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723179484502, Press = 1.63057826998552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 52000 -17258.982 -17258.982 -17401.01 -17401.01 274.76407 274.76407 43837.901 43837.901 698.42959 698.42959 53000 -17261.96 -17261.96 -17404.732 -17404.732 276.20036 276.20036 43855.898 43855.898 -133.73202 -133.73202 Loop time of 112.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.273 hours/ns, 8.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.57 | 111.57 | 111.57 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.18 Output | 0.00017963 | 0.00017963 | 0.00017963 | 0.0 | 0.00 Modify | 0.7006 | 0.7006 | 0.7006 | 0.0 | 0.62 Other | | 0.106 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295.00 ave 8295 max 8295 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: 968870.0 ave 968870 max 968870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968870 Ave neighs/atom = 242.21750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.717349333148, Press = 1.4194948563901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17261.96 -17261.96 -17404.732 -17404.732 276.20036 276.20036 43855.898 43855.898 -133.73202 -133.73202 54000 -17259.021 -17259.021 -17400.322 -17400.322 273.35689 273.35689 43850.939 43850.939 253.06009 253.06009 Loop time of 113.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.434 hours/ns, 8.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20084 | 0.20084 | 0.20084 | 0.0 | 0.18 Output | 0.00017481 | 0.00017481 | 0.00017481 | 0.0 | 0.00 Modify | 0.70122 | 0.70122 | 0.70122 | 0.0 | 0.62 Other | | 0.1054 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 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: 968436.0 ave 968436 max 968436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968436 Ave neighs/atom = 242.10900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734527567062, Press = 1.13081757257718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17259.021 -17259.021 -17400.322 -17400.322 273.35689 273.35689 43850.939 43850.939 253.06009 253.06009 55000 -17261.456 -17261.456 -17402 -17402 271.89278 271.89278 43872.94 43872.94 -629.48414 -629.48414 Loop time of 110.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.703 hours/ns, 9.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.54 | 109.54 | 109.54 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 0.18 Output | 0.00022577 | 0.00022577 | 0.00022577 | 0.0 | 0.00 Modify | 0.6876 | 0.6876 | 0.6876 | 0.0 | 0.62 Other | | 0.1049 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 968622.0 ave 968622 max 968622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968622 Ave neighs/atom = 242.15550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761980617517, Press = 1.25322015776742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17261.456 -17261.456 -17402 -17402 271.89278 271.89278 43872.94 43872.94 -629.48414 -629.48414 56000 -17259.855 -17259.855 -17401.418 -17401.418 273.86388 273.86388 43919.31 43919.31 -2408.3247 -2408.3247 Loop time of 110.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.829 hours/ns, 9.010 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 | 109.99 | 109.99 | 109.99 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.18 Output | 0.00021704 | 0.00021704 | 0.00021704 | 0.0 | 0.00 Modify | 0.69247 | 0.69247 | 0.69247 | 0.0 | 0.62 Other | | 0.105 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281.00 ave 8281 max 8281 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: 968066.0 ave 968066 max 968066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968066 Ave neighs/atom = 242.01650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795193157874, Press = 1.00966465007464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 56000 -17259.855 -17259.855 -17401.418 -17401.418 273.86388 273.86388 43919.31 43919.31 -2408.3247 -2408.3247 57000 -17261.663 -17261.663 -17402.083 -17402.083 271.65181 271.65181 43906.424 43906.424 -1891.9052 -1891.9052 Loop time of 112.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.122 hours/ns, 8.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.04 | 111.04 | 111.04 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19982 | 0.19982 | 0.19982 | 0.0 | 0.18 Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.00 Modify | 0.69782 | 0.69782 | 0.69782 | 0.0 | 0.62 Other | | 0.1049 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8316.00 ave 8316 max 8316 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: 967020.0 ave 967020 max 967020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967020 Ave neighs/atom = 241.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799461081801, Press = 0.727068040934091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17261.663 -17261.663 -17402.083 -17402.083 271.65181 271.65181 43906.424 43906.424 -1891.9052 -1891.9052 58000 -17259.211 -17259.211 -17401.193 -17401.193 274.67473 274.67473 43895.928 43895.928 -1458.6334 -1458.6334 Loop time of 111.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.059 hours/ns, 8.944 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 | 110.81 | 110.81 | 110.81 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.18 Output | 0.00017688 | 0.00017688 | 0.00017688 | 0.0 | 0.00 Modify | 0.69257 | 0.69257 | 0.69257 | 0.0 | 0.62 Other | | 0.105 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8277.00 ave 8277 max 8277 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: 967174.0 ave 967174 max 967174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967174 Ave neighs/atom = 241.79350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788166565944, Press = 0.554263734175636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 58000 -17259.211 -17259.211 -17401.193 -17401.193 274.67473 274.67473 43895.928 43895.928 -1458.6334 -1458.6334 59000 -17263.142 -17263.142 -17404.488 -17404.488 273.44501 273.44501 43871.71 43871.71 -829.46701 -829.46701 Loop time of 110.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.709 hours/ns, 9.046 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 | 109.56 | 109.56 | 109.56 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19909 | 0.19909 | 0.19909 | 0.0 | 0.18 Output | 0.0001795 | 0.0001795 | 0.0001795 | 0.0 | 0.00 Modify | 0.68354 | 0.68354 | 0.68354 | 0.0 | 0.62 Other | | 0.1054 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 967412.0 ave 967412 max 967412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967412 Ave neighs/atom = 241.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778394394026, Press = 0.146567229241373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17263.142 -17263.142 -17404.488 -17404.488 273.44501 273.44501 43871.71 43871.71 -829.46701 -829.46701 60000 -17260.728 -17260.728 -17401.954 -17401.954 273.21059 273.21059 43860.417 43860.417 -107.25018 -107.25018 Loop time of 113.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19297 | 0.19297 | 0.19297 | 0.0 | 0.17 Output | 0.00017778 | 0.00017778 | 0.00017778 | 0.0 | 0.00 Modify | 0.68132 | 0.68132 | 0.68132 | 0.0 | 0.60 Other | | 0.09923 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 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: 968274.0 ave 968274 max 968274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968274 Ave neighs/atom = 242.06850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785195228016, Press = -0.300079379861348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 60000 -17260.728 -17260.728 -17401.954 -17401.954 273.21059 273.21059 43860.417 43860.417 -107.25018 -107.25018 61000 -17263.883 -17263.883 -17405.176 -17405.176 273.34014 273.34014 43832.321 43832.321 823.38092 823.38092 Loop time of 113.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.560 hours/ns, 8.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.17 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.69257 | 0.69257 | 0.69257 | 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: 8289.00 ave 8289 max 8289 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: 968272.0 ave 968272 max 968272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968272 Ave neighs/atom = 242.06800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789578698157, Press = 0.257636663868784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 61000 -17263.883 -17263.883 -17405.176 -17405.176 273.34014 273.34014 43832.321 43832.321 823.38092 823.38092 62000 -17257.314 -17257.314 -17399.735 -17399.735 275.52407 275.52407 43850.467 43850.467 535.76942 535.76942 Loop time of 109.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.444 hours/ns, 9.124 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 | 108.62 | 108.62 | 108.62 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19322 | 0.19322 | 0.19322 | 0.0 | 0.18 Output | 0.0001748 | 0.0001748 | 0.0001748 | 0.0 | 0.00 Modify | 0.68228 | 0.68228 | 0.68228 | 0.0 | 0.62 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: 8305.00 ave 8305 max 8305 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: 969234.0 ave 969234 max 969234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969234 Ave neighs/atom = 242.30850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798594569073, Press = 0.533497317908241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17257.314 -17257.314 -17399.735 -17399.735 275.52407 275.52407 43850.467 43850.467 535.76942 535.76942 63000 -17262.863 -17262.863 -17402.877 -17402.877 270.86676 270.86676 43826.218 43826.218 1027.839 1027.839 Loop time of 107.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.900 hours/ns, 9.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.68 | 106.68 | 106.68 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19041 | 0.19041 | 0.19041 | 0.0 | 0.18 Output | 0.00017889 | 0.00017889 | 0.00017889 | 0.0 | 0.00 Modify | 0.67098 | 0.67098 | 0.67098 | 0.0 | 0.62 Other | | 0.1008 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 968526.0 ave 968526 max 968526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968526 Ave neighs/atom = 242.13150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806436818803, Press = 0.766749875430772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 63000 -17262.863 -17262.863 -17402.877 -17402.877 270.86676 270.86676 43826.218 43826.218 1027.839 1027.839 64000 -17258.358 -17258.358 -17401.659 -17401.659 277.22424 277.22424 43823.707 43823.707 1386.0452 1386.0452 Loop time of 109.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.445 hours/ns, 9.124 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 | 108.63 | 108.63 | 108.63 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.17 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.68142 | 0.68142 | 0.68142 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295.00 ave 8295 max 8295 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: 969096.0 ave 969096 max 969096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969096 Ave neighs/atom = 242.27400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845021800413, Press = 0.885569247328718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17258.358 -17258.358 -17401.659 -17401.659 277.22424 277.22424 43823.707 43823.707 1386.0452 1386.0452 65000 -17260.966 -17260.966 -17403.134 -17403.134 275.03253 275.03253 43782.634 43782.634 2843.2281 2843.2281 Loop time of 113.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.476 hours/ns, 8.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.31 | 112.31 | 112.31 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19526 | 0.19526 | 0.19526 | 0.0 | 0.17 Output | 0.00017223 | 0.00017223 | 0.00017223 | 0.0 | 0.00 Modify | 0.70643 | 0.70643 | 0.70643 | 0.0 | 0.62 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: 8281.00 ave 8281 max 8281 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: 969084.0 ave 969084 max 969084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969084 Ave neighs/atom = 242.27100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849864855898, Press = 1.68066768657518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 65000 -17260.966 -17260.966 -17403.134 -17403.134 275.03253 275.03253 43782.634 43782.634 2843.2281 2843.2281 66000 -17258.691 -17258.691 -17399.124 -17399.124 271.67698 271.67698 43829.633 43829.633 1175.9316 1175.9316 Loop time of 110.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.615 hours/ns, 9.073 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 | 109.23 | 109.23 | 109.23 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.18 Output | 0.00018125 | 0.00018125 | 0.00018125 | 0.0 | 0.00 Modify | 0.68436 | 0.68436 | 0.68436 | 0.0 | 0.62 Other | | 0.1017 | | | 0.09 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: 970136.0 ave 970136 max 970136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970136 Ave neighs/atom = 242.53400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877662151132, Press = 1.55185083013889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 66000 -17258.691 -17258.691 -17399.124 -17399.124 271.67698 271.67698 43829.633 43829.633 1175.9316 1175.9316 67000 -17257.858 -17257.858 -17402.351 -17402.351 279.53196 279.53196 43848.898 43848.898 394.3149 394.3149 Loop time of 108.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.265 hours/ns, 9.178 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 | 107.98 | 107.98 | 107.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19263 | 0.19263 | 0.19263 | 0.0 | 0.18 Output | 0.00017782 | 0.00017782 | 0.00017782 | 0.0 | 0.00 Modify | 0.67741 | 0.67741 | 0.67741 | 0.0 | 0.62 Other | | 0.1008 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306.00 ave 8306 max 8306 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: 968832.0 ave 968832 max 968832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968832 Ave neighs/atom = 242.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892408796334, Press = 1.51214194928184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 67000 -17257.858 -17257.858 -17402.351 -17402.351 279.53196 279.53196 43848.898 43848.898 394.3149 394.3149 68000 -17262.683 -17262.683 -17404.333 -17404.333 274.03232 274.03232 43856.278 43856.278 -28.837182 -28.837182 Loop time of 111.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.048 hours/ns, 8.947 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 | 110.78 | 110.78 | 110.78 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.17 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.69522 | 0.69522 | 0.69522 | 0.0 | 0.62 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: 8311.00 ave 8311 max 8311 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: 968680.0 ave 968680 max 968680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968680 Ave neighs/atom = 242.17000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922828697888, Press = 1.48737998590546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17262.683 -17262.683 -17404.333 -17404.333 274.03232 274.03232 43856.278 43856.278 -28.837182 -28.837182 69000 -17260.178 -17260.178 -17400.638 -17400.638 271.72963 271.72963 43887.66 43887.66 -1153.8214 -1153.8214 Loop time of 110.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.788 hours/ns, 9.022 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 | 109.86 | 109.86 | 109.86 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19471 | 0.19471 | 0.19471 | 0.0 | 0.18 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 0.68165 | 0.68165 | 0.68165 | 0.0 | 0.61 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283.00 ave 8283 max 8283 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: 968504.0 ave 968504 max 968504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968504 Ave neighs/atom = 242.12600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920526947871, Press = 1.15817696087027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17260.178 -17260.178 -17400.638 -17400.638 271.72963 271.72963 43887.66 43887.66 -1153.8214 -1153.8214 70000 -17262.318 -17262.318 -17404.969 -17404.969 275.96767 275.96767 43884.191 43884.191 -1198.0359 -1198.0359 Loop time of 108.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.178 hours/ns, 9.205 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 | 107.67 | 107.67 | 107.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19234 | 0.19234 | 0.19234 | 0.0 | 0.18 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.67553 | 0.67553 | 0.67553 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284.00 ave 8284 max 8284 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: 967640.0 ave 967640 max 967640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967640 Ave neighs/atom = 241.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898169762785, Press = 0.81284403537024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17262.318 -17262.318 -17404.969 -17404.969 275.96767 275.96767 43884.191 43884.191 -1198.0359 -1198.0359 71000 -17260.095 -17260.095 -17402.172 -17402.172 274.85669 274.85669 43874.779 43874.779 -609.65417 -609.65417 Loop time of 110.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.750 hours/ns, 9.033 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 | 109.71 | 109.71 | 109.71 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19366 | 0.19366 | 0.19366 | 0.0 | 0.17 Output | 0.00017632 | 0.00017632 | 0.00017632 | 0.0 | 0.00 Modify | 0.68797 | 0.68797 | 0.68797 | 0.0 | 0.62 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266.00 ave 8266 max 8266 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: 968204.0 ave 968204 max 968204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968204 Ave neighs/atom = 242.05100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885732491734, Press = 0.743176340212434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17260.095 -17260.095 -17402.172 -17402.172 274.85669 274.85669 43874.779 43874.779 -609.65417 -609.65417 72000 -17261.468 -17261.468 -17401.816 -17401.816 271.51306 271.51306 43870.023 43870.023 -461.52802 -461.52802 Loop time of 108.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.264 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 | 107.98 | 107.98 | 107.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 0.18 Output | 0.00017884 | 0.00017884 | 0.00017884 | 0.0 | 0.00 Modify | 0.67827 | 0.67827 | 0.67827 | 0.0 | 0.62 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 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: 967786.0 ave 967786 max 967786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967786 Ave neighs/atom = 241.94650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862387136821, Press = 0.803581464540218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17261.468 -17261.468 -17401.816 -17401.816 271.51306 271.51306 43870.023 43870.023 -461.52802 -461.52802 73000 -17263.122 -17263.122 -17404.256 -17404.256 273.03343 273.03343 43875.558 43875.558 -826.2732 -826.2732 Loop time of 109.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.431 hours/ns, 9.128 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 | 108.57 | 108.57 | 108.57 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.18 Output | 0.00022116 | 0.00022116 | 0.00022116 | 0.0 | 0.00 Modify | 0.68312 | 0.68312 | 0.68312 | 0.0 | 0.62 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: 8263.00 ave 8263 max 8263 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: 967958.0 ave 967958 max 967958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967958 Ave neighs/atom = 241.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862254074291, Press = 0.71099784544584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17263.122 -17263.122 -17404.256 -17404.256 273.03343 273.03343 43875.558 43875.558 -826.2732 -826.2732 74000 -17258.793 -17258.793 -17401.18 -17401.18 275.45782 275.45782 43922.002 43922.002 -2471.5262 -2471.5262 Loop time of 108.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.089 hours/ns, 9.232 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 | 107.35 | 107.35 | 107.35 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.18 Output | 0.00017779 | 0.00017779 | 0.00017779 | 0.0 | 0.00 Modify | 0.67482 | 0.67482 | 0.67482 | 0.0 | 0.62 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: 8266.00 ave 8266 max 8266 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: 968048.0 ave 968048 max 968048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968048 Ave neighs/atom = 242.01200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.901043883768, Press = 0.183350041891579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17258.793 -17258.793 -17401.18 -17401.18 275.45782 275.45782 43922.002 43922.002 -2471.5262 -2471.5262 75000 -17264.484 -17264.484 -17402.696 -17402.696 267.3803 267.3803 43908.731 43908.731 -2136.0103 -2136.0103 Loop time of 111.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.056 hours/ns, 8.944 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 | 110.81 | 110.81 | 110.81 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19572 | 0.19572 | 0.19572 | 0.0 | 0.18 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.69598 | 0.69598 | 0.69598 | 0.0 | 0.62 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 966732.0 ave 966732 max 966732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966732 Ave neighs/atom = 241.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899340940606, Press = -0.116802332808955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17264.484 -17264.484 -17402.696 -17402.696 267.3803 267.3803 43908.731 43908.731 -2136.0103 -2136.0103 76000 -17259.447 -17259.447 -17401.057 -17401.057 273.95599 273.95599 43884.641 43884.641 -964.18259 -964.18259 Loop time of 109.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.536 hours/ns, 9.097 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 | 108.95 | 108.95 | 108.95 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.18 Output | 0.00017622 | 0.00017622 | 0.00017622 | 0.0 | 0.00 Modify | 0.68648 | 0.68648 | 0.68648 | 0.0 | 0.62 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: 8268.00 ave 8268 max 8268 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: 967582.0 ave 967582 max 967582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967582 Ave neighs/atom = 241.89550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88685823037, Press = 0.148893560459882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17259.447 -17259.447 -17401.057 -17401.057 273.95599 273.95599 43884.641 43884.641 -964.18259 -964.18259 77000 -17260.162 -17260.162 -17402.033 -17402.033 274.45763 274.45763 43845.391 43845.391 370.56233 370.56233 Loop time of 108.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.177 hours/ns, 9.205 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 | 107.66 | 107.66 | 107.66 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19103 | 0.19103 | 0.19103 | 0.0 | 0.18 Output | 0.0001729 | 0.0001729 | 0.0001729 | 0.0 | 0.00 Modify | 0.67941 | 0.67941 | 0.67941 | 0.0 | 0.63 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 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: 968006.0 ave 968006 max 968006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968006 Ave neighs/atom = 242.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872929279659, Press = 0.170187229175787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17260.162 -17260.162 -17402.033 -17402.033 274.45763 274.45763 43845.391 43845.391 370.56233 370.56233 78000 -17259.215 -17259.215 -17401.2 -17401.2 274.6787 274.6787 43833.254 43833.254 849.7605 849.7605 Loop time of 109.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.449 hours/ns, 9.123 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 | 108.63 | 108.63 | 108.63 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 0.18 Output | 0.00022315 | 0.00022315 | 0.00022315 | 0.0 | 0.00 Modify | 0.68538 | 0.68538 | 0.68538 | 0.0 | 0.63 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: 8270.00 ave 8270 max 8270 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: 968888.0 ave 968888 max 968888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968888 Ave neighs/atom = 242.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880712951679, Press = 0.36751168398307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 78000 -17259.215 -17259.215 -17401.2 -17401.2 274.6787 274.6787 43833.254 43833.254 849.7605 849.7605 79000 -17260.331 -17260.331 -17401.448 -17401.448 273.0018 273.0018 43816.874 43816.874 1565.5877 1565.5877 Loop time of 111.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.873 hours/ns, 8.997 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 | 110.15 | 110.15 | 110.15 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 0.17 Output | 0.00017552 | 0.00017552 | 0.00017552 | 0.0 | 0.00 Modify | 0.69206 | 0.69206 | 0.69206 | 0.0 | 0.62 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: 8297.00 ave 8297 max 8297 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: 969348.0 ave 969348 max 969348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969348 Ave neighs/atom = 242.33700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88273959234, Press = 0.371811399637187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 79000 -17260.331 -17260.331 -17401.448 -17401.448 273.0018 273.0018 43816.874 43816.874 1565.5877 1565.5877 80000 -17262.421 -17262.421 -17402.875 -17402.875 271.7178 271.7178 43746.213 43746.213 4166.3323 4166.3323 Loop time of 113.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.595 hours/ns, 8.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19733 | 0.19733 | 0.19733 | 0.0 | 0.17 Output | 0.00017653 | 0.00017653 | 0.00017653 | 0.0 | 0.00 Modify | 0.70982 | 0.70982 | 0.70982 | 0.0 | 0.62 Other | | 0.1037 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291.00 ave 8291 max 8291 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: 969470.0 ave 969470 max 969470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969470 Ave neighs/atom = 242.36750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909804831044, Press = 0.746730738083318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 80000 -17262.421 -17262.421 -17402.875 -17402.875 271.7178 271.7178 43746.213 43746.213 4166.3323 4166.3323 81000 -17259.585 -17259.585 -17401.348 -17401.348 274.24967 274.24967 43806.185 43806.185 2014.5865 2014.5865 Loop time of 110.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.642 hours/ns, 9.065 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 | 109.33 | 109.33 | 109.33 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 0.17 Output | 0.00017664 | 0.00017664 | 0.00017664 | 0.0 | 0.00 Modify | 0.68623 | 0.68623 | 0.68623 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 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: 971184.0 ave 971184 max 971184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971184 Ave neighs/atom = 242.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910570378769, Press = 0.998213986325254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17259.585 -17259.585 -17401.348 -17401.348 274.24967 274.24967 43806.185 43806.185 2014.5865 2014.5865 82000 -17263.653 -17263.653 -17407.297 -17407.297 277.88951 277.88951 43834.714 43834.714 711.52025 711.52025 Loop time of 108.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.135 hours/ns, 9.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.51 | 107.51 | 107.51 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.18 Output | 0.00048597 | 0.00048597 | 0.00048597 | 0.0 | 0.00 Modify | 0.67699 | 0.67699 | 0.67699 | 0.0 | 0.62 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 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: 969776.0 ave 969776 max 969776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969776 Ave neighs/atom = 242.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886445123765, Press = 1.10692046842772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17263.653 -17263.653 -17407.297 -17407.297 277.88951 277.88951 43834.714 43834.714 711.52025 711.52025 83000 -17260.736 -17260.736 -17402.808 -17402.808 274.84701 274.84701 43865.441 43865.441 -343.32966 -343.32966 Loop time of 108.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.247 hours/ns, 9.184 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 | 107.91 | 107.91 | 107.91 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.18 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.67997 | 0.67997 | 0.67997 | 0.0 | 0.62 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 969536.0 ave 969536 max 969536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969536 Ave neighs/atom = 242.38400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878708451828, Press = 1.11135237498725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17260.736 -17260.736 -17402.808 -17402.808 274.84701 274.84701 43865.441 43865.441 -343.32966 -343.32966 84000 -17262.057 -17262.057 -17402.829 -17402.829 272.33334 272.33334 43897.709 43897.709 -1647.3336 -1647.3336 Loop time of 109.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.527 hours/ns, 9.099 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 | 108.92 | 108.92 | 108.92 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.18 Output | 0.00024011 | 0.00024011 | 0.00024011 | 0.0 | 0.00 Modify | 0.68319 | 0.68319 | 0.68319 | 0.0 | 0.62 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 968504.0 ave 968504 max 968504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968504 Ave neighs/atom = 242.12600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860861453271, Press = 0.769277695138293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17262.057 -17262.057 -17402.829 -17402.829 272.33334 272.33334 43897.709 43897.709 -1647.3336 -1647.3336 85000 -17261.236 -17261.236 -17401.647 -17401.647 271.63355 271.63355 43901.368 43901.368 -1691.6773 -1691.6773 Loop time of 112.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.343 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.83 | 111.83 | 111.83 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.17 Output | 0.00017731 | 0.00017731 | 0.00017731 | 0.0 | 0.00 Modify | 0.70085 | 0.70085 | 0.70085 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8234.00 ave 8234 max 8234 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: 967502.0 ave 967502 max 967502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967502 Ave neighs/atom = 241.87550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867746764416, Press = 0.567351242097232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17261.236 -17261.236 -17401.647 -17401.647 271.63355 271.63355 43901.368 43901.368 -1691.6773 -1691.6773 86000 -17261.595 -17261.595 -17401.69 -17401.69 271.02284 271.02284 43910.872 43910.872 -1962.7575 -1962.7575 Loop time of 112.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.384 hours/ns, 8.851 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 | 111.98 | 111.98 | 111.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19742 | 0.19742 | 0.19742 | 0.0 | 0.17 Output | 0.00022714 | 0.00022714 | 0.00022714 | 0.0 | 0.00 Modify | 0.70114 | 0.70114 | 0.70114 | 0.0 | 0.62 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: 8284.00 ave 8284 max 8284 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: 967404.0 ave 967404 max 967404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967404 Ave neighs/atom = 241.85100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853078775736, Press = -0.031467908085485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17261.595 -17261.595 -17401.69 -17401.69 271.02284 271.02284 43910.872 43910.872 -1962.7575 -1962.7575 87000 -17260.085 -17260.085 -17403.271 -17403.271 277.00165 277.00165 43871.25 43871.25 -605.88612 -605.88612 Loop time of 113.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.485 hours/ns, 8.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.34 | 112.34 | 112.34 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19639 | 0.19639 | 0.19639 | 0.0 | 0.17 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.70386 | 0.70386 | 0.70386 | 0.0 | 0.62 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: 8265.00 ave 8265 max 8265 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: 967368.0 ave 967368 max 967368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967368 Ave neighs/atom = 241.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845651021932, Press = -0.134622702865448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17260.085 -17260.085 -17403.271 -17403.271 277.00165 277.00165 43871.25 43871.25 -605.88612 -605.88612 88000 -17261.018 -17261.018 -17402.677 -17402.677 274.04934 274.04934 43849.613 43849.613 234.40318 234.40318 Loop time of 111.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.925 hours/ns, 8.982 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 | 110.34 | 110.34 | 110.34 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19454 | 0.19454 | 0.19454 | 0.0 | 0.17 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.69204 | 0.69204 | 0.69204 | 0.0 | 0.62 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 968484.0 ave 968484 max 968484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968484 Ave neighs/atom = 242.12100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842304030195, Press = 0.384123945662631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 88000 -17261.018 -17261.018 -17402.677 -17402.677 274.04934 274.04934 43849.613 43849.613 234.40318 234.40318 89000 -17261.166 -17261.166 -17402.77 -17402.77 273.94324 273.94324 43846.212 43846.212 418.55269 418.55269 Loop time of 111.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.091 hours/ns, 8.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.93 | 110.93 | 110.93 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1961 | 0.1961 | 0.1961 | 0.0 | 0.18 Output | 0.00017543 | 0.00017543 | 0.00017543 | 0.0 | 0.00 Modify | 0.69582 | 0.69582 | 0.69582 | 0.0 | 0.62 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304.00 ave 8304 max 8304 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: 968564.0 ave 968564 max 968564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968564 Ave neighs/atom = 242.14100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851541100086, Press = 0.720484080138626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17261.166 -17261.166 -17402.77 -17402.77 273.94324 273.94324 43846.212 43846.212 418.55269 418.55269 90000 -17256.227 -17256.227 -17399.069 -17399.069 276.33771 276.33771 43849.388 43849.388 422.74812 422.74812 Loop time of 109.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.506 hours/ns, 9.106 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 | 108.84 | 108.84 | 108.84 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19258 | 0.19258 | 0.19258 | 0.0 | 0.18 Output | 0.00017507 | 0.00017507 | 0.00017507 | 0.0 | 0.00 Modify | 0.68529 | 0.68529 | 0.68529 | 0.0 | 0.62 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 968848.0 ave 968848 max 968848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968848 Ave neighs/atom = 242.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865593120535, Press = 0.750257023104621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 90000 -17256.227 -17256.227 -17399.069 -17399.069 276.33771 276.33771 43849.388 43849.388 422.74812 422.74812 91000 -17263.749 -17263.749 -17403.588 -17403.588 270.52828 270.52828 43828.684 43828.684 945.68824 945.68824 Loop time of 108.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.271 hours/ns, 9.176 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 | 0.19327 | 0.19327 | 0.19327 | 0.0 | 0.18 Output | 0.00028119 | 0.00028119 | 0.00028119 | 0.0 | 0.00 Modify | 0.67885 | 0.67885 | 0.67885 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320.00 ave 8320 max 8320 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: 968592.0 ave 968592 max 968592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968592 Ave neighs/atom = 242.14800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874051157454, Press = 0.827700694703675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 91000 -17263.749 -17263.749 -17403.588 -17403.588 270.52828 270.52828 43828.684 43828.684 945.68824 945.68824 92000 -17259.663 -17259.663 -17400.029 -17400.029 271.54757 271.54757 43841.948 43841.948 651.79618 651.79618 Loop time of 110.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.583 hours/ns, 9.083 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 | 109.12 | 109.12 | 109.12 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 0.17 Output | 0.00017734 | 0.00017734 | 0.00017734 | 0.0 | 0.00 Modify | 0.68899 | 0.68899 | 0.68899 | 0.0 | 0.63 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: 8287.00 ave 8287 max 8287 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: 969066.0 ave 969066 max 969066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969066 Ave neighs/atom = 242.26650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875889534594, Press = 0.987930613403337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 92000 -17259.663 -17259.663 -17400.029 -17400.029 271.54757 271.54757 43841.948 43841.948 651.79618 651.79618 93000 -17266.434 -17266.434 -17406.047 -17406.047 270.09055 270.09055 43855.021 43855.021 -340.59125 -340.59125 Loop time of 106.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.604 hours/ns, 9.383 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 | 105.61 | 105.61 | 105.61 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19229 | 0.19229 | 0.19229 | 0.0 | 0.18 Output | 0.00017883 | 0.00017883 | 0.00017883 | 0.0 | 0.00 Modify | 0.66808 | 0.66808 | 0.66808 | 0.0 | 0.63 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317.00 ave 8317 max 8317 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: 968974.0 ave 968974 max 968974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968974 Ave neighs/atom = 242.24350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868831504027, Press = 0.87551668067291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17266.434 -17266.434 -17406.047 -17406.047 270.09055 270.09055 43855.021 43855.021 -340.59125 -340.59125 94000 -17259.615 -17259.615 -17402.723 -17402.723 276.85149 276.85149 43875.955 43875.955 -817.88577 -817.88577 Loop time of 109.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.472 hours/ns, 9.116 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 | 108.72 | 108.72 | 108.72 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19338 | 0.19338 | 0.19338 | 0.0 | 0.18 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.68625 | 0.68625 | 0.68625 | 0.0 | 0.63 Other | | 0.1011 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266.00 ave 8266 max 8266 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: 968844.0 ave 968844 max 968844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968844 Ave neighs/atom = 242.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867252663281, Press = 1.0348989343416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17259.615 -17259.615 -17402.723 -17402.723 276.85149 276.85149 43875.955 43875.955 -817.88577 -817.88577 95000 -17260.535 -17260.535 -17400.829 -17400.829 271.40897 271.40897 43915.861 43915.861 -2263.5779 -2263.5779 Loop time of 110.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.634 hours/ns, 9.067 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 | 109.3 | 109.3 | 109.3 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19434 | 0.19434 | 0.19434 | 0.0 | 0.18 Output | 0.00017922 | 0.00017922 | 0.00017922 | 0.0 | 0.00 Modify | 0.69132 | 0.69132 | 0.69132 | 0.0 | 0.63 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 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: 968236.0 ave 968236 max 968236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968236 Ave neighs/atom = 242.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863788128746, Press = 0.90612577523258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 95000 -17260.535 -17260.535 -17400.829 -17400.829 271.40897 271.40897 43915.861 43915.861 -2263.5779 -2263.5779 96000 -17266.929 -17266.929 -17402.881 -17402.881 263.00919 263.00919 43943.95 43943.95 -3468.6775 -3468.6775 Loop time of 108.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.176 hours/ns, 9.205 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 | 107.66 | 107.66 | 107.66 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.18 Output | 0.0002331 | 0.0002331 | 0.0002331 | 0.0 | 0.00 Modify | 0.67748 | 0.67748 | 0.67748 | 0.0 | 0.62 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293.00 ave 8293 max 8293 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: 966852.0 ave 966852 max 966852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966852 Ave neighs/atom = 241.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858376047229, Press = 0.569666072589103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17266.929 -17266.929 -17402.881 -17402.881 263.00919 263.00919 43943.95 43943.95 -3468.6775 -3468.6775 97000 -17259.171 -17259.171 -17398.068 -17398.068 268.70406 268.70406 43893.864 43893.864 -1243.2277 -1243.2277 Loop time of 110.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.755 hours/ns, 9.032 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 | 109.74 | 109.74 | 109.74 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.17 Output | 0.00023218 | 0.00023218 | 0.00023218 | 0.0 | 0.00 Modify | 0.68395 | 0.68395 | 0.68395 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8241.00 ave 8241 max 8241 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: 966654.0 ave 966654 max 966654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966654 Ave neighs/atom = 241.66350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848301410291, Press = 0.414168894446892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17259.171 -17259.171 -17398.068 -17398.068 268.70406 268.70406 43893.864 43893.864 -1243.2277 -1243.2277 98000 -17265.126 -17265.126 -17404.002 -17404.002 268.66515 268.66515 43877.575 43877.575 -864.01196 -864.01196 Loop time of 111.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.018 hours/ns, 8.955 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 | 110.67 | 110.67 | 110.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1951 | 0.1951 | 0.1951 | 0.0 | 0.17 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.69202 | 0.69202 | 0.69202 | 0.0 | 0.62 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 967496.0 ave 967496 max 967496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967496 Ave neighs/atom = 241.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836735173485, Press = 0.46600302224551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17265.126 -17265.126 -17404.002 -17404.002 268.66515 268.66515 43877.575 43877.575 -864.01196 -864.01196 99000 -17258.599 -17258.599 -17402.549 -17402.549 278.48115 278.48115 43871.733 43871.733 -492.64161 -492.64161 Loop time of 111.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.891 hours/ns, 8.992 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 | 110.22 | 110.22 | 110.22 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19552 | 0.19552 | 0.19552 | 0.0 | 0.18 Output | 0.000181 | 0.000181 | 0.000181 | 0.0 | 0.00 Modify | 0.69058 | 0.69058 | 0.69058 | 0.0 | 0.62 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8276.00 ave 8276 max 8276 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: 968000.0 ave 968000 max 968000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968000 Ave neighs/atom = 242.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825581738166, Press = 0.546736360112498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17258.599 -17258.599 -17402.549 -17402.549 278.48115 278.48115 43871.733 43871.733 -492.64161 -492.64161 100000 -17262.193 -17262.193 -17403.229 -17403.229 272.84373 272.84373 43875.269 43875.269 -656.04361 -656.04361 Loop time of 109.061 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 | 0.19256 | 0.19256 | 0.19256 | 0.0 | 0.18 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.67975 | 0.67975 | 0.67975 | 0.0 | 0.62 Other | | 0.1016 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283.00 ave 8283 max 8283 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: 967922.0 ave 967922 max 967922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967922 Ave neighs/atom = 241.98050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81642628995, Press = 0.311527703427041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17262.193 -17262.193 -17403.229 -17403.229 272.84373 272.84373 43875.269 43875.269 -656.04361 -656.04361 101000 -17261.914 -17261.914 -17402.365 -17402.365 271.71043 271.71043 43876.678 43876.678 -807.11544 -807.11544 Loop time of 108.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.212 hours/ns, 9.194 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 | 107.8 | 107.8 | 107.8 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.18 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.67571 | 0.67571 | 0.67571 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268.00 ave 8268 max 8268 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: 968392.0 ave 968392 max 968392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968392 Ave neighs/atom = 242.09800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831946223646, Press = -0.17500963700241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17261.914 -17261.914 -17402.365 -17402.365 271.71043 271.71043 43876.678 43876.678 -807.11544 -807.11544 102000 -17255.772 -17255.772 -17398.691 -17398.691 276.48515 276.48515 43865.873 43865.873 -146.86189 -146.86189 Loop time of 110.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.576 hours/ns, 9.085 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 | 109.1 | 109.1 | 109.1 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.18 Output | 0.00017728 | 0.00017728 | 0.00017728 | 0.0 | 0.00 Modify | 0.68073 | 0.68073 | 0.68073 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 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: 968136.0 ave 968136 max 968136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968136 Ave neighs/atom = 242.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848634927507, Press = -0.0983303920139958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 102000 -17255.772 -17255.772 -17398.691 -17398.691 276.48515 276.48515 43865.873 43865.873 -146.86189 -146.86189 103000 -17261.36 -17261.36 -17404.055 -17404.055 276.05331 276.05331 43826.073 43826.073 1063.7968 1063.7968 Loop time of 108.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.173 hours/ns, 9.206 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 | 107.65 | 107.65 | 107.65 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19384 | 0.19384 | 0.19384 | 0.0 | 0.18 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.67971 | 0.67971 | 0.67971 | 0.0 | 0.63 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334.00 ave 8334 max 8334 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: 968034.0 ave 968034 max 968034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968034 Ave neighs/atom = 242.00850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868219393705, Press = 0.28315376612386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17261.36 -17261.36 -17404.055 -17404.055 276.05331 276.05331 43826.073 43826.073 1063.7968 1063.7968 104000 -17255.747 -17255.747 -17399.129 -17399.129 277.38138 277.38138 43815.716 43815.716 1775.2416 1775.2416 Loop time of 108.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.178 hours/ns, 9.205 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 | 107.67 | 107.67 | 107.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19129 | 0.19129 | 0.19129 | 0.0 | 0.18 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.6782 | 0.6782 | 0.6782 | 0.0 | 0.62 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: 8261.00 ave 8261 max 8261 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: 969258.0 ave 969258 max 969258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969258 Ave neighs/atom = 242.31450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876074894595, Press = 0.482229578581962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 104000 -17255.747 -17255.747 -17399.129 -17399.129 277.38138 277.38138 43815.716 43815.716 1775.2416 1775.2416 105000 -17262.779 -17262.779 -17403.176 -17403.176 271.6069 271.6069 43813.998 43813.998 1580.2839 1580.2839 Loop time of 108.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.210 hours/ns, 9.195 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 | 107.78 | 107.78 | 107.78 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 0.18 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.6785 | 0.6785 | 0.6785 | 0.0 | 0.62 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8340.00 ave 8340 max 8340 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: 969576.0 ave 969576 max 969576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969576 Ave neighs/atom = 242.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893933020028, Press = 0.554277319781732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 105000 -17262.779 -17262.779 -17403.176 -17403.176 271.6069 271.6069 43813.998 43813.998 1580.2839 1580.2839 106000 -17256.606 -17256.606 -17399.345 -17399.345 276.13828 276.13828 43824.847 43824.847 1431.1552 1431.1552 Loop time of 111.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.862 hours/ns, 9.001 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 | 110.11 | 110.11 | 110.11 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.18 Output | 0.00017222 | 0.00017222 | 0.00017222 | 0.0 | 0.00 Modify | 0.69202 | 0.69202 | 0.69202 | 0.0 | 0.62 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304.00 ave 8304 max 8304 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: 969426.0 ave 969426 max 969426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969426 Ave neighs/atom = 242.35650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907455278044, Press = 0.62298010939021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 106000 -17256.606 -17256.606 -17399.345 -17399.345 276.13828 276.13828 43824.847 43824.847 1431.1552 1431.1552 107000 -17261.595 -17261.595 -17402.164 -17402.164 271.94104 271.94104 43832.49 43832.49 828.68212 828.68212 Loop time of 107.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.896 hours/ns, 9.291 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 | 106.66 | 106.66 | 106.66 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 0.18 Output | 0.00017907 | 0.00017907 | 0.00017907 | 0.0 | 0.00 Modify | 0.67465 | 0.67465 | 0.67465 | 0.0 | 0.63 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: 8323.00 ave 8323 max 8323 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: 969014.0 ave 969014 max 969014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969014 Ave neighs/atom = 242.25350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909595026236, Press = 0.898694118416483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17261.595 -17261.595 -17402.164 -17402.164 271.94104 271.94104 43832.49 43832.49 828.68212 828.68212 108000 -17257.131 -17257.131 -17399.496 -17399.496 275.4146 275.4146 43862.379 43862.379 -46.292034 -46.292034 Loop time of 114.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.885 hours/ns, 8.712 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 | 113.77 | 113.77 | 113.77 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19845 | 0.19845 | 0.19845 | 0.0 | 0.17 Output | 0.0017849 | 0.0017849 | 0.0017849 | 0.0 | 0.00 Modify | 0.71236 | 0.71236 | 0.71236 | 0.0 | 0.62 Other | | 0.1038 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 969054.0 ave 969054 max 969054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969054 Ave neighs/atom = 242.26350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915547806379, Press = 1.4619140072554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17257.131 -17257.131 -17399.496 -17399.496 275.4146 275.4146 43862.379 43862.379 -46.292034 -46.292034 109000 -17260.085 -17260.085 -17400.236 -17400.236 271.13201 271.13201 43893.142 43893.142 -1281.5009 -1281.5009 Loop time of 110.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.708 hours/ns, 9.046 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 | 109.56 | 109.56 | 109.56 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.17 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.69112 | 0.69112 | 0.69112 | 0.0 | 0.63 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 968060.0 ave 968060 max 968060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968060 Ave neighs/atom = 242.01500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907888452665, Press = 0.96581559850987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17260.085 -17260.085 -17400.236 -17400.236 271.13201 271.13201 43893.142 43893.142 -1281.5009 -1281.5009 110000 -17261.994 -17261.994 -17402.369 -17402.369 271.56502 271.56502 43883.154 43883.154 -1059.6473 -1059.6473 Loop time of 114.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.870 hours/ns, 8.716 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 | 113.72 | 113.72 | 113.72 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 0.17 Output | 0.00017673 | 0.00017673 | 0.00017673 | 0.0 | 0.00 Modify | 0.71129 | 0.71129 | 0.71129 | 0.0 | 0.62 Other | | 0.104 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 967506.0 ave 967506 max 967506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967506 Ave neighs/atom = 241.87650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9044460424, Press = 0.584732369979066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17261.994 -17261.994 -17402.369 -17402.369 271.56502 271.56502 43883.154 43883.154 -1059.6473 -1059.6473 111000 -17257.223 -17257.223 -17401.432 -17401.432 278.98262 278.98262 43874.436 43874.436 -551.37148 -551.37148 Loop time of 108.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.184 hours/ns, 9.203 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 | 107.7 | 107.7 | 107.7 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19098 | 0.19098 | 0.19098 | 0.0 | 0.18 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.67707 | 0.67707 | 0.67707 | 0.0 | 0.62 Other | | 0.09951 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 967778.0 ave 967778 max 967778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967778 Ave neighs/atom = 241.94450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900763813798, Press = 0.523046944845212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 111000 -17257.223 -17257.223 -17401.432 -17401.432 278.98262 278.98262 43874.436 43874.436 -551.37148 -551.37148 112000 -17262.258 -17262.258 -17403.484 -17403.484 273.21194 273.21194 43888.201 43888.201 -1265.58 -1265.58 Loop time of 109.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.503 hours/ns, 9.106 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 | 108.83 | 108.83 | 108.83 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 0.18 Output | 0.00017532 | 0.00017532 | 0.00017532 | 0.0 | 0.00 Modify | 0.68677 | 0.68677 | 0.68677 | 0.0 | 0.63 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: 8298.00 ave 8298 max 8298 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: 968056.0 ave 968056 max 968056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968056 Ave neighs/atom = 242.01400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897621198494, Press = 0.532748367133869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17262.258 -17262.258 -17403.484 -17403.484 273.21194 273.21194 43888.201 43888.201 -1265.58 -1265.58 113000 -17260.566 -17260.566 -17401.21 -17401.21 272.08362 272.08362 43914.739 43914.739 -2189.7365 -2189.7365 Loop time of 111.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.089 hours/ns, 8.935 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 | 110.93 | 110.93 | 110.93 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.17 Output | 0.00017518 | 0.00017518 | 0.00017518 | 0.0 | 0.00 Modify | 0.69136 | 0.69136 | 0.69136 | 0.0 | 0.62 Other | | 0.1013 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 967890.0 ave 967890 max 967890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967890 Ave neighs/atom = 241.97250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899723584892, Press = 0.234182884011324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17260.566 -17260.566 -17401.21 -17401.21 272.08362 272.08362 43914.739 43914.739 -2189.7365 -2189.7365 114000 -17264.28 -17264.28 -17403.979 -17403.979 270.25725 270.25725 43892.919 43892.919 -1454.5279 -1454.5279 Loop time of 108.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.265 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 | 107.98 | 107.98 | 107.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19117 | 0.19117 | 0.19117 | 0.0 | 0.18 Output | 0.00017958 | 0.00017958 | 0.00017958 | 0.0 | 0.00 Modify | 0.67925 | 0.67925 | 0.67925 | 0.0 | 0.62 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: 8278.00 ave 8278 max 8278 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: 967322.0 ave 967322 max 967322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967322 Ave neighs/atom = 241.83050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898409056719, Press = 0.0485773017090173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17264.28 -17264.28 -17403.979 -17403.979 270.25725 270.25725 43892.919 43892.919 -1454.5279 -1454.5279 115000 -17258.693 -17258.693 -17400.597 -17400.597 274.52404 274.52404 43869.5 43869.5 -392.84756 -392.84756 Loop time of 112.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.189 hours/ns, 8.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.28 | 111.28 | 111.28 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19575 | 0.19575 | 0.19575 | 0.0 | 0.17 Output | 0.00022343 | 0.00022343 | 0.00022343 | 0.0 | 0.00 Modify | 0.70199 | 0.70199 | 0.70199 | 0.0 | 0.63 Other | | 0.1045 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284.00 ave 8284 max 8284 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: 967516.0 ave 967516 max 967516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967516 Ave neighs/atom = 241.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894501226234, Press = 0.322590802964015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 115000 -17258.693 -17258.693 -17400.597 -17400.597 274.52404 274.52404 43869.5 43869.5 -392.84756 -392.84756 116000 -17264.375 -17264.375 -17405.341 -17405.341 272.70811 272.70811 43845.226 43845.226 109.48572 109.48572 Loop time of 110.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.810 hours/ns, 9.016 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 | 109.92 | 109.92 | 109.92 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.18 Output | 0.00017641 | 0.00017641 | 0.00017641 | 0.0 | 0.00 Modify | 0.69364 | 0.69364 | 0.69364 | 0.0 | 0.63 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291.00 ave 8291 max 8291 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: 967970.0 ave 967970 max 967970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967970 Ave neighs/atom = 241.99250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883151949066, Press = 0.315344714638759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 116000 -17264.375 -17264.375 -17405.341 -17405.341 272.70811 272.70811 43845.226 43845.226 109.48572 109.48572 117000 -17258.875 -17258.875 -17402.854 -17402.854 278.53629 278.53629 43829.217 43829.217 1002.379 1002.379 Loop time of 111.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.875 hours/ns, 8.997 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 | 110.16 | 110.16 | 110.16 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.18 Output | 0.00017508 | 0.00017508 | 0.00017508 | 0.0 | 0.00 Modify | 0.68824 | 0.68824 | 0.68824 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 969040.0 ave 969040 max 969040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969040 Ave neighs/atom = 242.26000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873547995568, Press = 0.143814997507919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 117000 -17258.875 -17258.875 -17402.854 -17402.854 278.53629 278.53629 43829.217 43829.217 1002.379 1002.379 118000 -17264.263 -17264.263 -17406.211 -17406.211 274.60719 274.60719 43775.982 43775.982 2870.4411 2870.4411 Loop time of 109.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.353 hours/ns, 9.152 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 | 108.29 | 108.29 | 108.29 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19495 | 0.19495 | 0.19495 | 0.0 | 0.18 Output | 0.00017443 | 0.00017443 | 0.00017443 | 0.0 | 0.00 Modify | 0.68572 | 0.68572 | 0.68572 | 0.0 | 0.63 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8299.00 ave 8299 max 8299 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: 969088.0 ave 969088 max 969088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969088 Ave neighs/atom = 242.27200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865032329444, Press = 0.213680948232037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 118000 -17264.263 -17264.263 -17406.211 -17406.211 274.60719 274.60719 43775.982 43775.982 2870.4411 2870.4411 119000 -17260.956 -17260.956 -17400.106 -17400.106 269.19544 269.19544 43813.018 43813.018 1658.1831 1658.1831 Loop time of 110.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.742 hours/ns, 9.036 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 | 109.68 | 109.68 | 109.68 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 0.17 Output | 0.00018381 | 0.00018381 | 0.00018381 | 0.0 | 0.00 Modify | 0.68925 | 0.68925 | 0.68925 | 0.0 | 0.62 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 970818.0 ave 970818 max 970818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970818 Ave neighs/atom = 242.70450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86643391898, Press = 0.536067393453799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 119000 -17260.956 -17260.956 -17400.106 -17400.106 269.19544 269.19544 43813.018 43813.018 1658.1831 1658.1831 120000 -17263.299 -17263.299 -17403.044 -17403.044 270.34525 270.34525 43828.869 43828.869 814.88863 814.88863 Loop time of 112.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.235 hours/ns, 8.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.44 | 111.44 | 111.44 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.18 Output | 0.00017275 | 0.00017275 | 0.00017275 | 0.0 | 0.00 Modify | 0.70464 | 0.70464 | 0.70464 | 0.0 | 0.63 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8332.00 ave 8332 max 8332 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: 969610.0 ave 969610 max 969610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969610 Ave neighs/atom = 242.40250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879185676699, Press = 0.574979987855905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 120000 -17263.299 -17263.299 -17403.044 -17403.044 270.34525 270.34525 43828.869 43828.869 814.88863 814.88863 121000 -17257.78 -17257.78 -17402.013 -17402.013 279.02734 279.02734 43828.989 43828.989 1112.6213 1112.6213 Loop time of 109.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.441 hours/ns, 9.125 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 | 108.61 | 108.61 | 108.61 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.18 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.67878 | 0.67878 | 0.67878 | 0.0 | 0.62 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8300.00 ave 8300 max 8300 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: 969062.0 ave 969062 max 969062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969062 Ave neighs/atom = 242.26550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888827253656, Press = 0.624672918094193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17257.78 -17257.78 -17402.013 -17402.013 279.02734 279.02734 43828.989 43828.989 1112.6213 1112.6213 122000 -17262.248 -17262.248 -17402.18 -17402.18 270.70742 270.70742 43832.211 43832.211 839.04086 839.04086 Loop time of 107.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.829 hours/ns, 9.312 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 | 106.42 | 106.42 | 106.42 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19248 | 0.19248 | 0.19248 | 0.0 | 0.18 Output | 0.00017939 | 0.00017939 | 0.00017939 | 0.0 | 0.00 Modify | 0.67069 | 0.67069 | 0.67069 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 969034.0 ave 969034 max 969034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969034 Ave neighs/atom = 242.25850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885805189571, Press = 0.780923046235959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17262.248 -17262.248 -17402.18 -17402.18 270.70742 270.70742 43832.211 43832.211 839.04086 839.04086 123000 -17262.879 -17262.879 -17404.119 -17404.119 273.23841 273.23841 43831.707 43831.707 739.57944 739.57944 Loop time of 110.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.816 hours/ns, 9.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.95 | 109.95 | 109.95 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19536 | 0.19536 | 0.19536 | 0.0 | 0.18 Output | 0.00017641 | 0.00017641 | 0.00017641 | 0.0 | 0.00 Modify | 0.69432 | 0.69432 | 0.69432 | 0.0 | 0.63 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 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: 969136.0 ave 969136 max 969136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969136 Ave neighs/atom = 242.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889767385222, Press = 1.39375038065856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17262.879 -17262.879 -17404.119 -17404.119 273.23841 273.23841 43831.707 43831.707 739.57944 739.57944 124000 -17255.501 -17255.501 -17398.264 -17398.264 276.18502 276.18502 43881.551 43881.551 -665.81186 -665.81186 Loop time of 109.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.435 hours/ns, 9.127 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 | 108.59 | 108.59 | 108.59 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19246 | 0.19246 | 0.19246 | 0.0 | 0.18 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.68543 | 0.68543 | 0.68543 | 0.0 | 0.63 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: 8279.00 ave 8279 max 8279 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: 969712.0 ave 969712 max 969712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969712 Ave neighs/atom = 242.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894470862996, Press = 1.06981139469671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17255.501 -17255.501 -17398.264 -17398.264 276.18502 276.18502 43881.551 43881.551 -665.81186 -665.81186 125000 -17260.654 -17260.654 -17399.94 -17399.94 269.45755 269.45755 43889.431 43889.431 -1121.389 -1121.389 Loop time of 109.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.366 hours/ns, 9.148 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 | 108.34 | 108.34 | 108.34 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.18 Output | 0.00017566 | 0.00017566 | 0.00017566 | 0.0 | 0.00 Modify | 0.68386 | 0.68386 | 0.68386 | 0.0 | 0.63 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8277.00 ave 8277 max 8277 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: 967588.0 ave 967588 max 967588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967588 Ave neighs/atom = 241.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902657009359, Press = 0.805693370760791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17260.654 -17260.654 -17399.94 -17399.94 269.45755 269.45755 43889.431 43889.431 -1121.389 -1121.389 126000 -17259.959 -17259.959 -17401.186 -17401.186 273.21377 273.21377 43884.556 43884.556 -870.31309 -870.31309 Loop time of 111.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.022 hours/ns, 8.954 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.68 | 110.68 | 110.68 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 0.18 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.70075 | 0.70075 | 0.70075 | 0.0 | 0.63 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: 8254.00 ave 8254 max 8254 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: 967490.0 ave 967490 max 967490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967490 Ave neighs/atom = 241.87250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909185098256, Press = 0.591969291046856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17259.959 -17259.959 -17401.186 -17401.186 273.21377 273.21377 43884.556 43884.556 -870.31309 -870.31309 127000 -17263.943 -17263.943 -17402.79 -17402.79 268.60848 268.60848 43888.236 43888.236 -1383.6395 -1383.6395 Loop time of 112.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.234 hours/ns, 8.893 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 | 111.44 | 111.44 | 111.44 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.18 Output | 0.0002316 | 0.0002316 | 0.0002316 | 0.0 | 0.00 Modify | 0.7032 | 0.7032 | 0.7032 | 0.0 | 0.63 Other | | 0.1035 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 967876.0 ave 967876 max 967876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967876 Ave neighs/atom = 241.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897852833519, Press = 0.430700041450231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17263.943 -17263.943 -17402.79 -17402.79 268.60848 268.60848 43888.236 43888.236 -1383.6395 -1383.6395 128000 -17262.791 -17262.791 -17403.022 -17403.022 271.28761 271.28761 43868.534 43868.534 -336.04314 -336.04314 Loop time of 107.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.772 hours/ns, 9.330 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 | 106.22 | 106.22 | 106.22 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.18 Output | 0.00017629 | 0.00017629 | 0.00017629 | 0.0 | 0.00 Modify | 0.67323 | 0.67323 | 0.67323 | 0.0 | 0.63 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: 8249.00 ave 8249 max 8249 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: 967976.0 ave 967976 max 967976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967976 Ave neighs/atom = 241.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900900065939, Press = 0.348546519381594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17262.791 -17262.791 -17403.022 -17403.022 271.28761 271.28761 43868.534 43868.534 -336.04314 -336.04314 129000 -17257.749 -17257.749 -17401.952 -17401.952 278.9711 278.9711 43888.584 43888.584 -1177.1722 -1177.1722 Loop time of 108.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.067 hours/ns, 9.239 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 | 107.27 | 107.27 | 107.27 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.18 Output | 0.00017705 | 0.00017705 | 0.00017705 | 0.0 | 0.00 Modify | 0.67963 | 0.67963 | 0.67963 | 0.0 | 0.63 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 968270.0 ave 968270 max 968270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968270 Ave neighs/atom = 242.06750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909105101014, Press = 0.126936857977647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17257.749 -17257.749 -17401.952 -17401.952 278.9711 278.9711 43888.584 43888.584 -1177.1722 -1177.1722 130000 -17259.968 -17259.968 -17398.691 -17398.691 268.36755 268.36755 43861.428 43861.428 53.793667 53.793667 Loop time of 109.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.349 hours/ns, 9.153 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 | 108.29 | 108.29 | 108.29 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19178 | 0.19178 | 0.19178 | 0.0 | 0.18 Output | 0.00017714 | 0.00017714 | 0.00017714 | 0.0 | 0.00 Modify | 0.67203 | 0.67203 | 0.67203 | 0.0 | 0.62 Other | | 0.1016 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 967708.0 ave 967708 max 967708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967708 Ave neighs/atom = 241.92700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921611939464, Press = -0.0849887128780221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17259.968 -17259.968 -17398.691 -17398.691 268.36755 268.36755 43861.428 43861.428 53.793667 53.793667 131000 -17258.937 -17258.937 -17400.803 -17400.803 274.45062 274.45062 43839.476 43839.476 917.88866 917.88866 Loop time of 109.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.400 hours/ns, 9.138 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 | 108.46 | 108.46 | 108.46 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19357 | 0.19357 | 0.19357 | 0.0 | 0.18 Output | 0.00017712 | 0.00017712 | 0.00017712 | 0.0 | 0.00 Modify | 0.68574 | 0.68574 | 0.68574 | 0.0 | 0.63 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 967954.0 ave 967954 max 967954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967954 Ave neighs/atom = 241.98850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916913656714, Press = 0.235626251044743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 131000 -17258.937 -17258.937 -17400.803 -17400.803 274.45062 274.45062 43839.476 43839.476 917.88866 917.88866 132000 -17264.391 -17264.391 -17404.505 -17404.505 271.06102 271.06102 43825.716 43825.716 1077.2929 1077.2929 Loop time of 110.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.732 hours/ns, 9.039 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 | 109.65 | 109.65 | 109.65 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.18 Output | 0.00017903 | 0.00017903 | 0.00017903 | 0.0 | 0.00 Modify | 0.68352 | 0.68352 | 0.68352 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320.00 ave 8320 max 8320 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: 968744.0 ave 968744 max 968744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968744 Ave neighs/atom = 242.18600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908405636268, Press = 0.379334923590365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17264.391 -17264.391 -17404.505 -17404.505 271.06102 271.06102 43825.716 43825.716 1077.2929 1077.2929 133000 -17257.667 -17257.667 -17401.812 -17401.812 278.85908 278.85908 43822.017 43822.017 1337.3244 1337.3244 Loop time of 114.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.922 hours/ns, 8.702 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 | 113.9 | 113.9 | 113.9 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 0.17 Output | 0.00023418 | 0.00023418 | 0.00023418 | 0.0 | 0.00 Modify | 0.71341 | 0.71341 | 0.71341 | 0.0 | 0.62 Other | | 0.104 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 969438.0 ave 969438 max 969438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969438 Ave neighs/atom = 242.35950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903044309095, Press = 0.610156130757095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 133000 -17257.667 -17257.667 -17401.812 -17401.812 278.85908 278.85908 43822.017 43822.017 1337.3244 1337.3244 134000 -17263.907 -17263.907 -17404.937 -17404.937 272.83283 272.83283 43821.852 43821.852 1185.3031 1185.3031 Loop time of 109.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.436 hours/ns, 9.127 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 | 108.59 | 108.59 | 108.59 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19548 | 0.19548 | 0.19548 | 0.0 | 0.18 Output | 0.00052581 | 0.00052581 | 0.00052581 | 0.0 | 0.00 Modify | 0.68334 | 0.68334 | 0.68334 | 0.0 | 0.62 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323.00 ave 8323 max 8323 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: 969204.0 ave 969204 max 969204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969204 Ave neighs/atom = 242.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896110993658, Press = 0.596867674871522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 134000 -17263.907 -17263.907 -17404.937 -17404.937 272.83283 272.83283 43821.852 43821.852 1185.3031 1185.3031 135000 -17258.499 -17258.499 -17403.319 -17403.319 280.16477 280.16477 43798.437 43798.437 2354.4238 2354.4238 Loop time of 107.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.920 hours/ns, 9.284 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 | 106.75 | 106.75 | 106.75 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19109 | 0.19109 | 0.19109 | 0.0 | 0.18 Output | 0.00017962 | 0.00017962 | 0.00017962 | 0.0 | 0.00 Modify | 0.67225 | 0.67225 | 0.67225 | 0.0 | 0.62 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289.00 ave 8289 max 8289 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: 969560.0 ave 969560 max 969560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969560 Ave neighs/atom = 242.39000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89662490225, Press = 1.08633658424599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 135000 -17258.499 -17258.499 -17403.319 -17403.319 280.16477 280.16477 43798.437 43798.437 2354.4238 2354.4238 136000 -17259.603 -17259.603 -17402.76 -17402.76 276.94618 276.94618 43854.243 43854.243 134.35451 134.35451 Loop time of 112.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.362 hours/ns, 8.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.91 | 111.91 | 111.91 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19676 | 0.19676 | 0.19676 | 0.0 | 0.17 Output | 0.00017601 | 0.00017601 | 0.00017601 | 0.0 | 0.00 Modify | 0.69115 | 0.69115 | 0.69115 | 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: 8313.00 ave 8313 max 8313 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: 969894.0 ave 969894 max 969894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969894 Ave neighs/atom = 242.47350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896239851571, Press = 0.957143167659248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 136000 -17259.603 -17259.603 -17402.76 -17402.76 276.94618 276.94618 43854.243 43854.243 134.35451 134.35451 137000 -17260.685 -17260.685 -17399.993 -17399.993 269.49977 269.49977 43863.855 43863.855 -154.22861 -154.22861 Loop time of 111.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.083 hours/ns, 8.937 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 | 110.91 | 110.91 | 110.91 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1977 | 0.1977 | 0.1977 | 0.0 | 0.18 Output | 0.00023394 | 0.00023394 | 0.00023394 | 0.0 | 0.00 Modify | 0.69288 | 0.69288 | 0.69288 | 0.0 | 0.62 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 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: 968574.0 ave 968574 max 968574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968574 Ave neighs/atom = 242.14350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89837524485, Press = 0.703825881321074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 137000 -17260.685 -17260.685 -17399.993 -17399.993 269.49977 269.49977 43863.855 43863.855 -154.22861 -154.22861 138000 -17256.721 -17256.721 -17398.602 -17398.602 274.47862 274.47862 43885.163 43885.163 -829.59729 -829.59729 Loop time of 112.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.374 hours/ns, 8.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.95 | 111.95 | 111.95 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19823 | 0.19823 | 0.19823 | 0.0 | 0.18 Output | 0.00022203 | 0.00022203 | 0.00022203 | 0.0 | 0.00 Modify | 0.69809 | 0.69809 | 0.69809 | 0.0 | 0.62 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 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: 968246.0 ave 968246 max 968246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968246 Ave neighs/atom = 242.06150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899497848898, Press = 0.668649988541351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 138000 -17256.721 -17256.721 -17398.602 -17398.602 274.47862 274.47862 43885.163 43885.163 -829.59729 -829.59729 139000 -17260.993 -17260.993 -17401.409 -17401.409 271.64504 271.64504 43894.452 43894.452 -1501.7175 -1501.7175 Loop time of 110.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.586 hours/ns, 9.082 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 | 109.12 | 109.12 | 109.12 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19737 | 0.19737 | 0.19737 | 0.0 | 0.18 Output | 0.00017698 | 0.00017698 | 0.00017698 | 0.0 | 0.00 Modify | 0.68974 | 0.68974 | 0.68974 | 0.0 | 0.63 Other | | 0.1016 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302.00 ave 8302 max 8302 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: 967598.0 ave 967598 max 967598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967598 Ave neighs/atom = 241.89950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908594419288, Press = 0.580927240593522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17260.993 -17260.993 -17401.409 -17401.409 271.64504 271.64504 43894.452 43894.452 -1501.7175 -1501.7175 140000 -17261.158 -17261.158 -17403.582 -17403.582 275.5289 275.5289 43922.817 43922.817 -2638.4297 -2638.4297 Loop time of 112.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.133 hours/ns, 8.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.08 | 111.08 | 111.08 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19545 | 0.19545 | 0.19545 | 0.0 | 0.17 Output | 0.00018352 | 0.00018352 | 0.00018352 | 0.0 | 0.00 Modify | 0.69931 | 0.69931 | 0.69931 | 0.0 | 0.62 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 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: 967792.0 ave 967792 max 967792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967792 Ave neighs/atom = 241.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910735473904, Press = 0.378997248683681 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17261.158 -17261.158 -17403.582 -17403.582 275.5289 275.5289 43922.817 43922.817 -2638.4297 -2638.4297 141000 -17259.279 -17259.279 -17401.061 -17401.061 274.28755 274.28755 43926.096 43926.096 -2608.9075 -2608.9075 Loop time of 110.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.639 hours/ns, 9.066 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 | 109.31 | 109.31 | 109.31 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19665 | 0.19665 | 0.19665 | 0.0 | 0.18 Output | 0.00017701 | 0.00017701 | 0.00017701 | 0.0 | 0.00 Modify | 0.68745 | 0.68745 | 0.68745 | 0.0 | 0.62 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8265.00 ave 8265 max 8265 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: 967196.0 ave 967196 max 967196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967196 Ave neighs/atom = 241.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908392461555, Press = 0.141503107488257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 141000 -17259.279 -17259.279 -17401.061 -17401.061 274.28755 274.28755 43926.096 43926.096 -2608.9075 -2608.9075 142000 -17267.307 -17267.307 -17404.308 -17404.308 265.03792 265.03792 43854.821 43854.821 -223.16917 -223.16917 Loop time of 114.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.827 hours/ns, 8.728 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 | 113.57 | 113.57 | 113.57 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1997 | 0.1997 | 0.1997 | 0.0 | 0.17 Output | 0.0001773 | 0.0001773 | 0.0001773 | 0.0 | 0.00 Modify | 0.70347 | 0.70347 | 0.70347 | 0.0 | 0.61 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8294.00 ave 8294 max 8294 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: 966778.0 ave 966778 max 966778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966778 Ave neighs/atom = 241.69450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900122783115, Press = 0.396534265652861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17267.307 -17267.307 -17404.308 -17404.308 265.03792 265.03792 43854.821 43854.821 -223.16917 -223.16917 143000 -17258.858 -17258.858 -17401.352 -17401.352 275.66399 275.66399 43867.873 43867.873 -391.86466 -391.86466 Loop time of 113.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.411 hours/ns, 8.843 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.08 | 112.08 | 112.08 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 0.17 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.69843 | 0.69843 | 0.69843 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 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: 968904.0 ave 968904 max 968904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968904 Ave neighs/atom = 242.22600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89802571154, Press = 0.292924650779728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17258.858 -17258.858 -17401.352 -17401.352 275.66399 275.66399 43867.873 43867.873 -391.86466 -391.86466 144000 -17255.849 -17255.849 -17397.898 -17397.898 274.80403 274.80403 43841.105 43841.105 868.13468 868.13468 Loop time of 111.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.842 hours/ns, 9.006 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 | 110.04 | 110.04 | 110.04 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19568 | 0.19568 | 0.19568 | 0.0 | 0.18 Output | 0.0001789 | 0.0001789 | 0.0001789 | 0.0 | 0.00 Modify | 0.69127 | 0.69127 | 0.69127 | 0.0 | 0.62 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283.00 ave 8283 max 8283 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: 968244.0 ave 968244 max 968244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968244 Ave neighs/atom = 242.06100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902889539672, Press = 0.361276469082242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 144000 -17255.849 -17255.849 -17397.898 -17397.898 274.80403 274.80403 43841.105 43841.105 868.13468 868.13468 145000 -17263.973 -17263.973 -17402.145 -17402.145 267.30441 267.30441 43795.689 43795.689 2312.5025 2312.5025 Loop time of 113.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.566 hours/ns, 8.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.62 | 112.62 | 112.62 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 0.18 Output | 0.00017926 | 0.00017926 | 0.00017926 | 0.0 | 0.00 Modify | 0.70889 | 0.70889 | 0.70889 | 0.0 | 0.62 Other | | 0.1035 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289.00 ave 8289 max 8289 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: 968564.0 ave 968564 max 968564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968564 Ave neighs/atom = 242.14100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910070549967, Press = 0.528009063603048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 145000 -17263.973 -17263.973 -17402.145 -17402.145 267.30441 267.30441 43795.689 43795.689 2312.5025 2312.5025 146000 -17257.557 -17257.557 -17399.52 -17399.52 274.63849 274.63849 43790.249 43790.249 2673.6759 2673.6759 Loop time of 112.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.337 hours/ns, 8.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.81 | 111.81 | 111.81 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 0.18 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.7021 | 0.7021 | 0.7021 | 0.0 | 0.62 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: 8315.00 ave 8315 max 8315 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: 969672.0 ave 969672 max 969672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969672 Ave neighs/atom = 242.41800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91072091431, Press = 0.89634427015054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 146000 -17257.557 -17257.557 -17399.52 -17399.52 274.63849 274.63849 43790.249 43790.249 2673.6759 2673.6759 147000 -17262.718 -17262.718 -17404.358 -17404.358 274.01206 274.01206 43838.1 43838.1 617.45908 617.45908 Loop time of 111.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.027 hours/ns, 8.953 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 | 110.7 | 110.7 | 110.7 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19725 | 0.19725 | 0.19725 | 0.0 | 0.18 Output | 0.00017859 | 0.00017859 | 0.00017859 | 0.0 | 0.00 Modify | 0.69245 | 0.69245 | 0.69245 | 0.0 | 0.62 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: 8322.00 ave 8322 max 8322 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: 969892.0 ave 969892 max 969892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969892 Ave neighs/atom = 242.47300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920718118986, Press = 0.662660004603534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17262.718 -17262.718 -17404.358 -17404.358 274.01206 274.01206 43838.1 43838.1 617.45908 617.45908 148000 -17259.973 -17259.973 -17402.641 -17402.641 276.0007 276.0007 43833.947 43833.947 853.79104 853.79104 Loop time of 112.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.266 hours/ns, 8.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.56 | 111.56 | 111.56 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.18 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.69931 | 0.69931 | 0.69931 | 0.0 | 0.62 Other | | 0.1036 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8273.00 ave 8273 max 8273 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: 969106.0 ave 969106 max 969106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969106 Ave neighs/atom = 242.27650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922561252985, Press = 0.584663977587252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 148000 -17259.973 -17259.973 -17402.641 -17402.641 276.0007 276.0007 43833.947 43833.947 853.79104 853.79104 149000 -17265.743 -17265.743 -17405.35 -17405.35 270.07988 270.07988 43823.033 43823.033 1100.0132 1100.0132 Loop time of 114.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 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 | 113.38 | 113.38 | 113.38 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19793 | 0.19793 | 0.19793 | 0.0 | 0.17 Output | 0.00017414 | 0.00017414 | 0.00017414 | 0.0 | 0.00 Modify | 0.70438 | 0.70438 | 0.70438 | 0.0 | 0.62 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: 8296.00 ave 8296 max 8296 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: 969166.0 ave 969166 max 969166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969166 Ave neighs/atom = 242.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914605007212, Press = 0.553466042600293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17265.743 -17265.743 -17405.35 -17405.35 270.07988 270.07988 43823.033 43823.033 1100.0132 1100.0132 150000 -17260.042 -17260.042 -17403.558 -17403.558 277.643 277.643 43845.669 43845.669 380.66708 380.66708 Loop time of 113.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.424 hours/ns, 8.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 0.17 Output | 0.00022193 | 0.00022193 | 0.00022193 | 0.0 | 0.00 Modify | 0.70303 | 0.70303 | 0.70303 | 0.0 | 0.62 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: 8280.00 ave 8280 max 8280 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: 969618.0 ave 969618 max 969618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969618 Ave neighs/atom = 242.40450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915324331269, Press = 0.644009312138618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 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 150000 -17260.042 -17260.042 -17403.558 -17403.558 277.643 277.643 43845.669 43845.669 380.66708 380.66708 151000 -17258.35 -17258.35 -17401.937 -17401.937 277.77825 277.77825 43874.169 43874.169 -491.38462 -491.38462 Loop time of 113.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.436 hours/ns, 8.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.17 | 112.17 | 112.17 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19813 | 0.19813 | 0.19813 | 0.0 | 0.18 Output | 0.00017635 | 0.00017635 | 0.00017635 | 0.0 | 0.00 Modify | 0.69946 | 0.69946 | 0.69946 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291.00 ave 8291 max 8291 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: 968704.0 ave 968704 max 968704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968704 Ave neighs/atom = 242.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915343268067, Press = 0.870252313838789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17258.35 -17258.35 -17401.937 -17401.937 277.77825 277.77825 43874.169 43874.169 -491.38462 -491.38462 152000 -17261.886 -17261.886 -17400.355 -17400.355 267.8766 267.8766 43883.528 43883.528 -950.95668 -950.95668 Loop time of 117.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.586 hours/ns, 8.524 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 | 116.28 | 116.28 | 116.28 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 0.17 Output | 0.00023591 | 0.00023591 | 0.00023591 | 0.0 | 0.00 Modify | 0.72245 | 0.72245 | 0.72245 | 0.0 | 0.62 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: 8285.00 ave 8285 max 8285 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: 968006.0 ave 968006 max 968006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968006 Ave neighs/atom = 242.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927152489792, Press = 0.78136772205689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17261.886 -17261.886 -17400.355 -17400.355 267.8766 267.8766 43883.528 43883.528 -950.95668 -950.95668 153000 -17259.785 -17259.785 -17402.517 -17402.517 276.12514 276.12514 43884.647 43884.647 -1076.1991 -1076.1991 Loop time of 109.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.489 hours/ns, 9.111 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 | 108.78 | 108.78 | 108.78 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19427 | 0.19427 | 0.19427 | 0.0 | 0.18 Output | 0.00017912 | 0.00017912 | 0.00017912 | 0.0 | 0.00 Modify | 0.68797 | 0.68797 | 0.68797 | 0.0 | 0.63 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: 8273.00 ave 8273 max 8273 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: 967884.0 ave 967884 max 967884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967884 Ave neighs/atom = 241.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934279578157, Press = 0.555212273849165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17259.785 -17259.785 -17402.517 -17402.517 276.12514 276.12514 43884.647 43884.647 -1076.1991 -1076.1991 154000 -17258.674 -17258.674 -17401.436 -17401.436 276.18311 276.18311 43879.081 43879.081 -714.89151 -714.89151 Loop time of 112.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.134 hours/ns, 8.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.09 | 111.09 | 111.09 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19628 | 0.19628 | 0.19628 | 0.0 | 0.18 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.69561 | 0.69561 | 0.69561 | 0.0 | 0.62 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 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: 967704.0 ave 967704 max 967704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967704 Ave neighs/atom = 241.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946798994168, Press = 0.399577676590868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17258.674 -17258.674 -17401.436 -17401.436 276.18311 276.18311 43879.081 43879.081 -714.89151 -714.89151 155000 -17259.406 -17259.406 -17399.501 -17399.501 271.02273 271.02273 43861.348 43861.348 -50.854935 -50.854935 Loop time of 110.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.745 hours/ns, 9.035 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 | 109.69 | 109.69 | 109.69 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.18 Output | 0.00017523 | 0.00017523 | 0.00017523 | 0.0 | 0.00 Modify | 0.69315 | 0.69315 | 0.69315 | 0.0 | 0.63 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 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: 967984.0 ave 967984 max 967984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967984 Ave neighs/atom = 241.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949159672071, Press = 0.38051001549516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17259.406 -17259.406 -17399.501 -17399.501 271.02273 271.02273 43861.348 43861.348 -50.854935 -50.854935 156000 -17260.424 -17260.424 -17403.7 -17403.7 277.17587 277.17587 43849.272 43849.272 244.66902 244.66902 Loop time of 110.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.759 hours/ns, 9.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.75 | 109.75 | 109.75 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 0.18 Output | 0.00017488 | 0.00017488 | 0.00017488 | 0.0 | 0.00 Modify | 0.68125 | 0.68125 | 0.68125 | 0.0 | 0.62 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 968170.0 ave 968170 max 968170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968170 Ave neighs/atom = 242.04250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958378028415, Press = 0.318292592776585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17260.424 -17260.424 -17403.7 -17403.7 277.17587 277.17587 43849.272 43849.272 244.66902 244.66902 157000 -17261.3 -17261.3 -17401.618 -17401.618 271.45637 271.45637 43842.527 43842.527 594.46101 594.46101 Loop time of 109.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.466 hours/ns, 9.118 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 | 108.7 | 108.7 | 108.7 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19456 | 0.19456 | 0.19456 | 0.0 | 0.18 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.68456 | 0.68456 | 0.68456 | 0.0 | 0.62 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: 8258.00 ave 8258 max 8258 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: 968838.0 ave 968838 max 968838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968838 Ave neighs/atom = 242.20950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952561917414, Press = 0.363302647125967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17261.3 -17261.3 -17401.618 -17401.618 271.45637 271.45637 43842.527 43842.527 594.46101 594.46101 158000 -17265.618 -17265.618 -17405.865 -17405.865 271.31695 271.31695 43802.168 43802.168 1841.592 1841.592 Loop time of 115.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.112 hours/ns, 8.650 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 | 114.6 | 114.6 | 114.6 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19674 | 0.19674 | 0.19674 | 0.0 | 0.17 Output | 0.00017513 | 0.00017513 | 0.00017513 | 0.0 | 0.00 Modify | 0.70568 | 0.70568 | 0.70568 | 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: 8265.00 ave 8265 max 8265 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: 968688.0 ave 968688 max 968688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968688 Ave neighs/atom = 242.17200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947902493615, Press = 0.474670533018205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 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 158000 -17265.618 -17265.618 -17405.865 -17405.865 271.31695 271.31695 43802.168 43802.168 1841.592 1841.592 159000 -17260.854 -17260.854 -17402.319 -17402.319 273.67357 273.67357 43798.325 43798.325 2177.2549 2177.2549 Loop time of 109.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.544 hours/ns, 9.094 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 | 108.98 | 108.98 | 108.98 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.18 Output | 0.00022522 | 0.00022522 | 0.00022522 | 0.0 | 0.00 Modify | 0.68623 | 0.68623 | 0.68623 | 0.0 | 0.62 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: 8289.00 ave 8289 max 8289 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: 970038.0 ave 970038 max 970038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970038 Ave neighs/atom = 242.50950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940885464251, Press = 0.715600816008835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17260.854 -17260.854 -17402.319 -17402.319 273.67357 273.67357 43798.325 43798.325 2177.2549 2177.2549 160000 -17258.611 -17258.611 -17398.868 -17398.868 271.33663 271.33663 43829.844 43829.844 1224.9864 1224.9864 Loop time of 107.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.328 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 | 106.23 | 106.23 | 106.23 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19153 | 0.19153 | 0.19153 | 0.0 | 0.18 Output | 0.00048389 | 0.00048389 | 0.00048389 | 0.0 | 0.00 Modify | 0.67073 | 0.67073 | 0.67073 | 0.0 | 0.63 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 969712.0 ave 969712 max 969712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969712 Ave neighs/atom = 242.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952820568258, Press = 0.640360567379188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 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 160000 -17258.611 -17258.611 -17398.868 -17398.868 271.33663 271.33663 43829.844 43829.844 1224.9864 1224.9864 161000 -17263.133 -17263.133 -17404.247 -17404.247 272.9945 272.9945 43861.222 43861.222 -283.56963 -283.56963 Loop time of 115.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.990 hours/ns, 8.683 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 | 114.15 | 114.15 | 114.15 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.18 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.71423 | 0.71423 | 0.71423 | 0.0 | 0.62 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326.00 ave 8326 max 8326 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: 968872.0 ave 968872 max 968872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968872 Ave neighs/atom = 242.21800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958787619936, Press = 0.559857479320778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17263.133 -17263.133 -17404.247 -17404.247 272.9945 272.9945 43861.222 43861.222 -283.56963 -283.56963 162000 -17260.169 -17260.169 -17402.722 -17402.722 275.7767 275.7767 43866.351 43866.351 -431.0186 -431.0186 Loop time of 114.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 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 | 113.38 | 113.38 | 113.38 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.17 Output | 0.00029692 | 0.00029692 | 0.00029692 | 0.0 | 0.00 Modify | 0.70749 | 0.70749 | 0.70749 | 0.0 | 0.62 Other | | 0.1044 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 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: 968434.0 ave 968434 max 968434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968434 Ave neighs/atom = 242.10850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961908704929, Press = 0.410854852768727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 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 162000 -17260.169 -17260.169 -17402.722 -17402.722 275.7767 275.7767 43866.351 43866.351 -431.0186 -431.0186 163000 -17260.19 -17260.19 -17401.654 -17401.654 273.67277 273.67277 43859.799 43859.799 -239.66754 -239.66754 Loop time of 112.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.360 hours/ns, 8.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.89 | 111.89 | 111.89 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19859 | 0.19859 | 0.19859 | 0.0 | 0.18 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.70115 | 0.70115 | 0.70115 | 0.0 | 0.62 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304.00 ave 8304 max 8304 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: 968240.0 ave 968240 max 968240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968240 Ave neighs/atom = 242.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961223387793, Press = 0.406114098913886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17260.19 -17260.19 -17401.654 -17401.654 273.67277 273.67277 43859.799 43859.799 -239.66754 -239.66754 164000 -17263.49 -17263.49 -17403.892 -17403.892 271.61758 271.61758 43841.229 43841.229 398.64246 398.64246 Loop time of 113.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.468 hours/ns, 8.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.28 | 112.28 | 112.28 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19704 | 0.19704 | 0.19704 | 0.0 | 0.17 Output | 0.00017633 | 0.00017633 | 0.00017633 | 0.0 | 0.00 Modify | 0.70606 | 0.70606 | 0.70606 | 0.0 | 0.62 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: 8256.00 ave 8256 max 8256 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: 968506.0 ave 968506 max 968506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968506 Ave neighs/atom = 242.12650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964003603457, Press = 0.340726085319608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17263.49 -17263.49 -17403.892 -17403.892 271.61758 271.61758 43841.229 43841.229 398.64246 398.64246 165000 -17262.328 -17262.328 -17403.427 -17403.427 272.96519 272.96519 43800.162 43800.162 2005.6731 2005.6731 Loop time of 108.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.076 hours/ns, 9.236 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 | 107.31 | 107.31 | 107.31 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19181 | 0.19181 | 0.19181 | 0.0 | 0.18 Output | 0.00017507 | 0.00017507 | 0.00017507 | 0.0 | 0.00 Modify | 0.67285 | 0.67285 | 0.67285 | 0.0 | 0.62 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: 8265.00 ave 8265 max 8265 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: 968960.0 ave 968960 max 968960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968960 Ave neighs/atom = 242.24000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965084743634, Press = 0.230158870156099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 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 165000 -17262.328 -17262.328 -17403.427 -17403.427 272.96519 272.96519 43800.162 43800.162 2005.6731 2005.6731 166000 -17260.235 -17260.235 -17401.363 -17401.363 273.02253 273.02253 43806.033 43806.033 1927.8989 1927.8989 Loop time of 110.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.778 hours/ns, 9.025 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 | 109.82 | 109.82 | 109.82 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19381 | 0.19381 | 0.19381 | 0.0 | 0.17 Output | 0.00017681 | 0.00017681 | 0.00017681 | 0.0 | 0.00 Modify | 0.68198 | 0.68198 | 0.68198 | 0.0 | 0.62 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8316.00 ave 8316 max 8316 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: 969644.0 ave 969644 max 969644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969644 Ave neighs/atom = 242.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954651547992, Press = 0.390783730142102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17260.235 -17260.235 -17401.363 -17401.363 273.02253 273.02253 43806.033 43806.033 1927.8989 1927.8989 167000 -17263.025 -17263.025 -17404.659 -17404.659 274.00109 274.00109 43838.971 43838.971 524.40736 524.40736 Loop time of 109.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.504 hours/ns, 9.106 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 | 108.83 | 108.83 | 108.83 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19226 | 0.19226 | 0.19226 | 0.0 | 0.18 Output | 0.00021962 | 0.00021962 | 0.00021962 | 0.0 | 0.00 Modify | 0.68674 | 0.68674 | 0.68674 | 0.0 | 0.63 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: 8284.00 ave 8284 max 8284 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: 969888.0 ave 969888 max 969888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969888 Ave neighs/atom = 242.47200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952496691091, Press = 0.520713127219934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 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 167000 -17263.025 -17263.025 -17404.659 -17404.659 274.00109 274.00109 43838.971 43838.971 524.40736 524.40736 168000 -17259.884 -17259.884 -17401.015 -17401.015 273.0271 273.0271 43861.463 43861.463 -58.218503 -58.218503 Loop time of 110.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.644 hours/ns, 9.065 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 | 109.33 | 109.33 | 109.33 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.18 Output | 0.00017517 | 0.00017517 | 0.00017517 | 0.0 | 0.00 Modify | 0.69011 | 0.69011 | 0.69011 | 0.0 | 0.63 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: 8290.00 ave 8290 max 8290 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: 969202.0 ave 969202 max 969202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969202 Ave neighs/atom = 242.30050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963660047496, Press = 0.588817417650587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17259.884 -17259.884 -17401.015 -17401.015 273.0271 273.0271 43861.463 43861.463 -58.218503 -58.218503 169000 -17257.555 -17257.555 -17399.607 -17399.607 274.80863 274.80863 43877.32 43877.32 -555.98647 -555.98647 Loop time of 108.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.125 hours/ns, 9.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19303 | 0.19303 | 0.19303 | 0.0 | 0.18 Output | 0.00017489 | 0.00017489 | 0.00017489 | 0.0 | 0.00 Modify | 0.67818 | 0.67818 | 0.67818 | 0.0 | 0.63 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 968352.0 ave 968352 max 968352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968352 Ave neighs/atom = 242.08800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969217168844, Press = 0.563470007270659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17257.555 -17257.555 -17399.607 -17399.607 274.80863 274.80863 43877.32 43877.32 -555.98647 -555.98647 170000 -17263.231 -17263.231 -17403.564 -17403.564 271.48401 271.48401 43906.632 43906.632 -1918.4043 -1918.4043 Loop time of 110.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.782 hours/ns, 9.024 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 | 109.83 | 109.83 | 109.83 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 0.18 Output | 0.00017686 | 0.00017686 | 0.00017686 | 0.0 | 0.00 Modify | 0.6887 | 0.6887 | 0.6887 | 0.0 | 0.62 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 967752.0 ave 967752 max 967752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967752 Ave neighs/atom = 241.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98123291313, Press = 0.625732773631972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17263.231 -17263.231 -17403.564 -17403.564 271.48401 271.48401 43906.632 43906.632 -1918.4043 -1918.4043 171000 -17260.032 -17260.032 -17399.437 -17399.437 269.68789 269.68789 43927.39 43927.39 -2445.8588 -2445.8588 Loop time of 110.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.678 hours/ns, 9.055 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 | 109.45 | 109.45 | 109.45 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19366 | 0.19366 | 0.19366 | 0.0 | 0.18 Output | 0.00017496 | 0.00017496 | 0.00017496 | 0.0 | 0.00 Modify | 0.69151 | 0.69151 | 0.69151 | 0.0 | 0.63 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 967554.0 ave 967554 max 967554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967554 Ave neighs/atom = 241.88850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981241123929, Press = 0.488355061357512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -17260.032 -17260.032 -17399.437 -17399.437 269.68789 269.68789 43927.39 43927.39 -2445.8588 -2445.8588 172000 -17264.747 -17264.747 -17404.469 -17404.469 270.30282 270.30282 43890.547 43890.547 -1425.32 -1425.32 Loop time of 111.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.945 hours/ns, 8.977 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 | 110.4 | 110.4 | 110.4 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19677 | 0.19677 | 0.19677 | 0.0 | 0.18 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.69713 | 0.69713 | 0.69713 | 0.0 | 0.63 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 966482.0 ave 966482 max 966482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966482 Ave neighs/atom = 241.62050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982163771787, Press = 0.375067832001421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -17264.747 -17264.747 -17404.469 -17404.469 270.30282 270.30282 43890.547 43890.547 -1425.32 -1425.32 173000 -17260.739 -17260.739 -17402.66 -17402.66 274.55689 274.55689 43887.694 43887.694 -1055.3008 -1055.3008 Loop time of 109.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.339 hours/ns, 9.156 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 | 108.24 | 108.24 | 108.24 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19336 | 0.19336 | 0.19336 | 0.0 | 0.18 Output | 0.00017459 | 0.00017459 | 0.00017459 | 0.0 | 0.00 Modify | 0.68429 | 0.68429 | 0.68429 | 0.0 | 0.63 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 967710.0 ave 967710 max 967710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967710 Ave neighs/atom = 241.92750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982534256811, Press = 0.302309236271107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -17260.739 -17260.739 -17402.66 -17402.66 274.55689 274.55689 43887.694 43887.694 -1055.3008 -1055.3008 174000 -17259.624 -17259.624 -17402.438 -17402.438 276.28291 276.28291 43879.486 43879.486 -833.0614 -833.0614 Loop time of 109.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.378 hours/ns, 9.144 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 | 108.38 | 108.38 | 108.38 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19323 | 0.19323 | 0.19323 | 0.0 | 0.18 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.68252 | 0.68252 | 0.68252 | 0.0 | 0.62 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8259.00 ave 8259 max 8259 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: 967680.0 ave 967680 max 967680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967680 Ave neighs/atom = 241.92000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981762433203, Press = 0.272664408916806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 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 174000 -17259.624 -17259.624 -17402.438 -17402.438 276.28291 276.28291 43879.486 43879.486 -833.0614 -833.0614 175000 -17263.633 -17263.633 -17402.415 -17402.415 268.48388 268.48388 43849.547 43849.547 208.89111 208.89111 Loop time of 110.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.755 hours/ns, 9.032 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 | 109.73 | 109.73 | 109.73 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.18 Output | 0.00017716 | 0.00017716 | 0.00017716 | 0.0 | 0.00 Modify | 0.68933 | 0.68933 | 0.68933 | 0.0 | 0.62 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8288.00 ave 8288 max 8288 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: 967994.0 ave 967994 max 967994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967994 Ave neighs/atom = 241.99850 Neighbor list builds = 0 Dangerous builds = 0 43856.3650272962 LAMMPS calculation completed