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 = 4.0453532 4.0453532 4.0453532 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.453532 40.453532 40.453532) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.453532 40.453532 40.453532) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66201.7315006764 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_461927113651_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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.286 -13278.286 -13440.157 -13440.157 313.15 313.15 66201.732 66201.732 2611.676 2611.676 1000 -13102.877 -13102.877 -13261.371 -13261.371 306.61863 306.61863 67564.546 67564.546 -959.51325 -959.51325 Loop time of 225.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.703 hours/ns, 4.430 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.94 | 224.94 | 224.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099245 | 0.099245 | 0.099245 | 0.0 | 0.04 Output | 0.00052177 | 0.00052177 | 0.00052177 | 0.0 | 0.00 Modify | 0.6048 | 0.6048 | 0.6048 | 0.0 | 0.27 Other | | 0.08593 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13102.877 -13102.877 -13261.371 -13261.371 306.61863 306.61863 67564.546 67564.546 -959.51325 -959.51325 2000 -13117.523 -13117.523 -13271.534 -13271.534 297.94551 297.94551 67358.369 67358.369 623.3427 623.3427 Loop time of 211.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.650 hours/ns, 4.736 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 | 210.43 | 210.43 | 210.43 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086385 | 0.086385 | 0.086385 | 0.0 | 0.04 Output | 0.00023831 | 0.00023831 | 0.00023831 | 0.0 | 0.00 Modify | 0.54609 | 0.54609 | 0.54609 | 0.0 | 0.26 Other | | 0.07987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647.00 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224122.0 ave 224122 max 224122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224122 Ave neighs/atom = 56.030500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13117.523 -13117.523 -13271.534 -13271.534 297.94551 297.94551 67358.369 67358.369 623.3427 623.3427 3000 -13107.202 -13107.202 -13271.948 -13271.948 318.71253 318.71253 67428.917 67428.917 25.562915 25.562915 Loop time of 240.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.738 hours/ns, 4.162 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.45 | 239.45 | 239.45 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098191 | 0.098191 | 0.098191 | 0.0 | 0.04 Output | 0.0002363 | 0.0002363 | 0.0002363 | 0.0 | 0.00 Modify | 0.61908 | 0.61908 | 0.61908 | 0.0 | 0.26 Other | | 0.08688 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 56.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13107.202 -13107.202 -13271.948 -13271.948 318.71253 318.71253 67428.917 67428.917 25.562915 25.562915 4000 -13115.623 -13115.623 -13274.993 -13274.993 308.31216 308.31216 67423.772 67423.772 -178.68147 -178.68147 Loop time of 240.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.939 hours/ns, 4.150 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.18 | 240.18 | 240.18 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096491 | 0.096491 | 0.096491 | 0.0 | 0.04 Output | 0.00022696 | 0.00022696 | 0.00022696 | 0.0 | 0.00 Modify | 0.61672 | 0.61672 | 0.61672 | 0.0 | 0.26 Other | | 0.08467 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640.00 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223642.0 ave 223642 max 223642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223642 Ave neighs/atom = 55.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13115.623 -13115.623 -13274.993 -13274.993 308.31216 308.31216 67423.772 67423.772 -178.68147 -178.68147 5000 -13108.28 -13108.28 -13270.547 -13270.547 313.91713 313.91713 67388.344 67388.344 422.19919 422.19919 Loop time of 222.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.928 hours/ns, 4.486 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.2 | 222.2 | 222.2 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089583 | 0.089583 | 0.089583 | 0.0 | 0.04 Output | 0.00017538 | 0.00017538 | 0.00017538 | 0.0 | 0.00 Modify | 0.5732 | 0.5732 | 0.5732 | 0.0 | 0.26 Other | | 0.08088 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5686.00 ave 5686 max 5686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 55.977500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 319.409515069043, Press = -111.338691975692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13108.28 -13108.28 -13270.547 -13270.547 313.91713 313.91713 67388.344 67388.344 422.19919 422.19919 6000 -13114.569 -13114.569 -13271.654 -13271.654 303.89031 303.89031 67476.783 67476.783 -598.23848 -598.23848 Loop time of 239.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.563 hours/ns, 4.173 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 | 238.82 | 238.82 | 238.82 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094916 | 0.094916 | 0.094916 | 0.0 | 0.04 Output | 0.00036019 | 0.00036019 | 0.00036019 | 0.0 | 0.00 Modify | 0.62914 | 0.62914 | 0.62914 | 0.0 | 0.26 Other | | 0.08424 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638.00 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 56.081500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842713247789, Press = -11.4541755705317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13114.569 -13114.569 -13271.654 -13271.654 303.89031 303.89031 67476.783 67476.783 -598.23848 -598.23848 7000 -13109.923 -13109.923 -13271.977 -13271.977 313.50394 313.50394 67350.886 67350.886 836.69677 836.69677 Loop time of 226.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.851 hours/ns, 4.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.49 | 225.49 | 225.49 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090823 | 0.090823 | 0.090823 | 0.0 | 0.04 Output | 0.00041118 | 0.00041118 | 0.00041118 | 0.0 | 0.00 Modify | 0.59753 | 0.59753 | 0.59753 | 0.0 | 0.26 Other | | 0.08165 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653.00 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223876.0 ave 223876 max 223876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223876 Ave neighs/atom = 55.969000 Neighbor list builds = 0 Dangerous builds = 0 flaglag: Temp = 333.447516577832, Press = 5.44777521226239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13087.511 -13087.511 -13260.71 -13260.71 335.06489 335.06489 67385.077 67385.077 1238.6922 1238.6922 8000 -13089.311 -13089.311 -13260.198 -13260.198 330.59386 330.59386 67645.66 67645.66 -1542.2571 -1542.2571 Loop time of 195.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.255 hours/ns, 5.120 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.65 | 194.65 | 194.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080043 | 0.080043 | 0.080043 | 0.0 | 0.04 Output | 0.0002066 | 0.0002066 | 0.0002066 | 0.0 | 0.00 Modify | 0.5117 | 0.5117 | 0.5117 | 0.0 | 0.26 Other | | 0.07466 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684.00 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224594.0 ave 224594 max 224594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224594 Ave neighs/atom = 56.148500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189304112667, Press = 3.27978702076705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13089.311 -13089.311 -13260.198 -13260.198 330.59386 330.59386 67645.66 67645.66 -1542.2571 -1542.2571 9000 -13092.702 -13092.702 -13265.628 -13265.628 334.53806 334.53806 67419.877 67419.877 577.40169 577.40169 Loop time of 249.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.405 hours/ns, 4.002 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 | 249.02 | 249.02 | 249.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.04 Output | 0.00020929 | 0.00020929 | 0.00020929 | 0.0 | 0.00 Modify | 0.65179 | 0.65179 | 0.65179 | 0.0 | 0.26 Other | | 0.08807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671.00 ave 5671 max 5671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722.0 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 55.930500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.690719442017, Press = -7.39192694236926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13092.702 -13092.702 -13265.628 -13265.628 334.53806 334.53806 67419.877 67419.877 577.40169 577.40169 10000 -13088.665 -13088.665 -13260.181 -13260.181 331.80974 331.80974 67501.446 67501.446 -20.715247 -20.715247 Loop time of 231.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.423 hours/ns, 4.312 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 | 231.13 | 231.13 | 231.13 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092513 | 0.092513 | 0.092513 | 0.0 | 0.04 Output | 0.00017243 | 0.00017243 | 0.00017243 | 0.0 | 0.00 Modify | 0.6124 | 0.6124 | 0.6124 | 0.0 | 0.26 Other | | 0.08603 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617.00 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 56.050500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390403016138, Press = 4.05275202340763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13088.665 -13088.665 -13260.181 -13260.181 331.80974 331.80974 67501.446 67501.446 -20.715247 -20.715247 11000 -13093.336 -13093.336 -13263.576 -13263.576 329.34248 329.34248 67493.564 67493.564 -179.11764 -179.11764 Loop time of 236.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.675 hours/ns, 4.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.64 | 235.64 | 235.64 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096432 | 0.096432 | 0.096432 | 0.0 | 0.04 Output | 0.0451 | 0.00020451 | 0.00020451 | 0.0 | 0.00 Modify | 0.54755 | 0.54755 | 0.54755 | 0.0 | 0.27 Other | | 0.07744 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683.00 ave 5683 max 5683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224216.0 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 56.054000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133995832764, Press = -1.07215173301054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13114.5 -13114.5 -13275.565 -13275.565 311.59205 311.59205 67458.976 67458.976 -500.78019 -500.78019 12000 -13114.151 -13114.151 -13274.508 -13274.508 310.22095 310.22095 67386.079 67386.079 337.93228 337.93228 Loop time of 225.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.676 hours/ns, 4.432 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.85 | 224.85 | 224.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091965 | 0.091965 | 0.091965 | 0.0 | 0.04 Output | 0.00017542 | 0.00017542 | 0.00017542 | 0.0 | 0.00 Modify | 0.60296 | 0.60296 | 0.60296 | 0.0 | 0.27 Other | | 0.08391 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667.00 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223544.0 ave 223544 max 223544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223544 Ave neighs/atom = 55.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120746252019, Press = 1.61960473623317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13114.151 -13114.151 -13274.508 -13274.508 310.22095 310.22095 67386.079 67386.079 337.93228 337.93228 13000 -13113.526 -13113.526 -13276.862 -13276.862 315.98379 315.98379 67397.542 67397.542 26.717355 26.717355 Loop time of 240.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.852 hours/ns, 4.155 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.85 | 239.85 | 239.85 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09719 | 0.09719 | 0.09719 | 0.0 | 0.04 Output | 0.00033047 | 0.00033047 | 0.00033047 | 0.0 | 0.00 Modify | 0.63463 | 0.63463 | 0.63463 | 0.0 | 0.26 Other | | 0.08465 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223686.0 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 55.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176236189413, Press = -5.19401875619169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13113.526 -13113.526 -13276.862 -13276.862 315.98379 315.98379 67397.542 67397.542 26.717355 26.717355 14000 -13115.263 -13115.263 -13273.245 -13273.245 305.62795 305.62795 67485.603 67485.603 -872.16753 -872.16753 Loop time of 201.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.882 hours/ns, 4.971 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.48 | 200.48 | 200.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081343 | 0.081343 | 0.081343 | 0.0 | 0.04 Output | 0.00017559 | 0.00017559 | 0.00017559 | 0.0 | 0.00 Modify | 0.53675 | 0.53675 | 0.53675 | 0.0 | 0.27 Other | | 0.07711 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624.00 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223900.0 ave 223900 max 223900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223900 Ave neighs/atom = 55.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.280293378606, Press = 3.54321988622799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13115.263 -13115.263 -13273.245 -13273.245 305.62795 305.62795 67485.603 67485.603 -872.16753 -872.16753 15000 -13110.666 -13110.6090.49 -13259.981 -13259.981 327.89248 327.89248 67580.354 67580.354 -848.87661 -848.87661 Loop time of 166.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.238 hours/ns, 6.008 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 | 165.85 | 165.85 | 165.85 | 0.0 | 99.63 Neigh | 0.039042 | 0.039042 | 0.039042 | 0.0 | 0.02 Comm | 0.073002 | 0.073002 | 0.073002 | 0.0 | 0.04 Output | 0.00021903 | 0.00021903 | 0.00021903 | 0.0 | 0.00 Modify | 0.43286 | 0.43286 | 0.43286 | 0.0 | 0.26 Other | | 0.06544 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5674.00 ave 5674 max 5674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160.0 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 56.040000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.687568809283, Press = 0.0621699405447765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13090.49 -13090.49 -13259.981 -13259.981 327.89248 327.89248 67580.354 67580.354 -848.87661 -848.87661 16000 -13084.405 -13084.405 -13258.344 -13258.344 336.49683 336.49683 67442.084 67442.084 734.62796 734.62796 Loop time of 227.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.091 hours/ns, 4.403 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 | 226.37 | 226.37 | 226.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092039 | 0.092039 | 0.092039 | 0.0 | 0.04 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.58221 | 0.58221 | 0.58221 | 0.0 | 0.26 Other | | 0.08005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612.00 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 56.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922345313484, Press = -1.37385069252405 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13084.405 -13084.405 -13258.344 -13258.344 336.49683 336.49683 67442.084 67442.084 734.62796 734.62796 17000 -13087.669 -13087.669 -13264.502 -13264.502 342.09397 342.09397 67512.639 67512.639 -285.72404 -285.72404 Loop time of 226.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.994 hours/ns, 4.410 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 | 226.03 | 226.03 | 226.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091735 | 0.091735 | 0.091735 | 0.0 | 0.04 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.5791 | 0.5791 | 0.5791 | 0.0 | 0.26 Other | | 0.07999 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224662.0 ave 224662 max 224662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224662 Ave neighs/atom = 56.165500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900873463255, Press = 2.43795142602949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13087.669 -13087.669 -13264.502 -13264.502 342.09397 342.09397 67512.639 67512.639 -285.72404 -285.72404 18000 -13094.9 -13094.9 -13262.732 -13262.732 324.68316 324.68316 67490.503 67490.503 -70.837956 -70.837956 Loop time of 219.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.984 hours/ns, 4.555 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 | 218.81 | 218.81 | 218.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088906 | 0.088906 | 0.088906 | 0.0 | 0.04 Output | 0.0001771 | 0.0001771 | 0.0001771 | 0.0 | 0.00 Modify | 0.56306 | 0.56306 | 0.56306 | 0.0 | 0.26 Other | | 0.07817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616.00 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224126.0 ave 224126 max 224126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224126 Ave neighs/atom = 56.031500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819053295854, Press = -1.2266951474865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13094.9 -13094.9 -13262.732 -13262.732 324.68316 324.68316 67490.503 67490.503 -70.837956 -70.837956 19000 -13088.722 -13088.722 -13262.56 -13262.56 336.30126 336.30126 67449.808 67449.808 418.37675 418.37675 Loop time of 225.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.562 hours/ns, 4.440 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 | 224.48 | 224.48 | 224.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091623 | 0.091623 | 0.091623 | 0.0 | 0.04 Output | 0.00018994 | 0.00018994 | 0.00018994 | 0.0 | 0.00 Modify | 0.57534 | 0.57534 | 0.57534 | 0.0 | 0.26 Other | | 0.07942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682.00 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 56.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757210264583, Press = 0.734208041405447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13088.722 -13088.722 -13262.56 -13262.56 336.30126 336.30126 67449.808 67449.808 418.37675 418.37675 20000 -13096.368 -13096.368 -13265.007 -13265.007 326.24282 326.24282 67511.692 67511.692 -407.13077 -407.13077 Loop time of 221.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.400 hours/ns, 4.524 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 | 220.31 | 220.31 | 220.31 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089512 | 0.089512 | 0.089512 | 0.0 | 0.04 Output | 0.00018949 | 0.00018949 | 0.00018949 | 0.0 | 0.00 Modify | 0.56418 | 0.56418 | 0.56418 | 0.0 | 0.26 Other | | 0.07788 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620.00 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224602.0 ave 224602 max 224602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224602 Ave neighs/atom = 56.150500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627189842269, Press = 0.269523992986709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13096.368 -13096.368 -13265.007 -13265.007 326.24282 326.24282 67511.692 67511.692 -407.13077 -407.13077 21000 -13090.829 -13090.829 -13264.659 -13264.659 336.28669 336.28669 67428.386 67428.386 484.60232 484.60232 Loop time of 225.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.752 hours/ns, 4.427 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 | 225.16 | 225.16 | 225.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092847 | 0.092847 | 0.092847 | 0.0 | 0.04 Output | 0.00017727 | 0.00017727 | 0.00017727 | 0.0 | 0.00 Modify | 0.578 | 0.578 | 0.578 | 0.0 | 0.26 Other | | 0.07963 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682.00 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224036.0 ave 224036 max 224036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224036 Ave neighs/atom = 56.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.640496543336, Press = -0.34219113128721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13090.829 -13090.829 -13264.659 -13264.659 336.28669 336.28669 67428.386 67428.386 484.60232 484.60232 22000 -13094.379 -13094.379 -13266.572 -13266.572 333.11918 333.11918 67536.571 67536.571 -765.52525 -765.52525 Loop time of 229.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.705 hours/ns, 4.360 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 | 228.58 | 228.58 | 228.58 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092524 | 0.092524 | 0.092524 | 0.0 | 0.04 Output | 0.00018665 | 0.00018665 | 0.00018665 | 0.0 | 0.00 Modify | 0.58686 | 0.58686 | 0.58686 | 0.0 | 0.26 Other | | 0.07994 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631.00 ave 5631 max 5631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224410.0 ave 224410 max 224410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224410 Ave neighs/atom = 56.102500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.631311427878, Press = 1.12836932825528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13094.379 -13094.379 -13266.572 -13266.572 333.11918 333.11918 67536.571 67536.571 -765.52525 -765.52525 23000 -13088.165 -13088.165 -13263.002 -13263.002 338.23266 338.23266 67447.04 67447.04 421.0801 421.0801 Loop time of 226.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.784 hours/ns, 4.424 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 | 225.27 | 225.27 | 225.27 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091051 | 0.091051 | 0.091051 | 0.0 | 0.04 Output | 0.00036435 | 0.00036435 | 0.00036435 | 0.0 | 0.00 Modify | 0.57859 | 0.57859 | 0.57859 | 0.0 | 0.26 Other | | 0.07963 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652.00 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224052.0 ave 224052 max 224052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224052 Ave neighs/atom = 56.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.618700803416, Press = -2.8519870151591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13088.165 -13088.165 -13263.002 -13263.002 338.23266 338.23266 67447.04 67447.04 421.0801 421.0801 24000 -13100.084 -13100.084 -13269.742 -13269.742 328.21355 328.21355 67428.784 67428.784 186.92051 186.92051 Loop time of 224.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.470 hours/ns, 4.447 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 | 224.15 | 224.15 | 224.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091254 | 0.091254 | 0.091254 | 0.0 | 0.04 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.57567 | 0.57567 | 0.57567 | 0.0 | 0.26 Other | | 0.0802 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616.00 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224506.0 ave 224506 max 224506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224506 Ave neighs/atom = 56.126500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553427514446, Press = 2.43283396183743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13100.084 -13100.084 -13269.742 -13269.742 328.21355 328.21355 67428.784 67428.784 186.92051 186.92051 25000 -13089.982 -13089.982 -13262.189 -13262.189 333.14612 333.14612 67546.507 67546.507 -631.86891 -631.86891 Loop time of 234.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.071 hours/ns, 4.269 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 | 233.48 | 233.48 | 233.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094862 | 0.094862 | 0.094862 | 0.0 | 0.04 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.59725 | 0.59725 | 0.59725 | 0.0 | 0.25 Other | | 0.08138 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224142.0 ave 224142 max 224142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224142 Ave neighs/atom = 56.035500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529726413243, Press = -1.33019717717229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13089.982 -13089.982 -13262.189 -13262.189 333.14612 333.14612 67546.507 67546.507 -631.86891 -631.86891 26000 -13092.294 -13092.294 -13262.745 -13262.745 329.74842 329.74842 67392.869 67392.869 961.839 961.839 Loop time of 173.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.095 hours/ns, 5.776 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 | 172.56 | 172.56 | 172.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070519 | 0.070519 | 0.070519 | 0.0 | 0.04 Output | 0.00017793 | 0.00017793 | 0.00017793 | 0.0 | 0.00 Modify | 0.45037 | 0.45037 | 0.45037 | 0.0 | 0.26 Other | | 0.06689 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621.00 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 56.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.542019568809, Press = 1.01611696254183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13092.294 -13092.294 -13262.745 -13262.745 329.74842 329.74842 67392.869 67392.869 961.839 961.839 27000 -13087.774 -13087.774 -13262.169 -13262.169 337.37851 337.37851 67590.548 67590.548 -1021.3675 -1021.3675 Loop time of 153.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.679 hours/ns, 6.508 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 | 153.12 | 153.12 | 153.12 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063033 | 0.063033 | 0.063033 | 0.0 | 0.04 Output | 9.942e-05 | 9.942e-05 | 9.942e-05 | 0.0 | 0.00 Modify | 0.40087 | 0.40087 | 0.40087 | 0.0 | 0.26 Other | | 0.0613 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672.00 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224948.0 ave 224948 max 224948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224948 Ave neighs/atom = 56.237000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.571621564283, Press = -0.0842140131074114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13087.774 -13087.774 -13262.169 -13262.169 337.37851 337.37851 67590.548 67590.548 -1021.3675 -1021.3675 28000 -13093.935 -13093.935 -13266.602 -13266.602 334.03614 334.03614 67394.659 67394.659 746.72414 746.72414 Loop time of 128.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.668 hours/ns, 7.788 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 | 127.96 | 127.96 | 127.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052671 | 0.052671 | 0.052671 | 0.0 | 0.04 Output | 0.00017324 | 0.00017324 | 0.00017324 | 0.0 | 0.00 Modify | 0.3375 | 0.3375 | 0.3375 | 0.0 | 0.26 Other | | 0.05145 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613.00 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 56.041500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.563550552218, Press = -0.2802384796163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13093.935 -13093.935 -13266.602 -13266.602 334.03614 334.03614 67394.659 67394.659 746.72414 746.72414 29000 -13086.959 -13086.959 -13261.684 -13261.684 338.01807 338.01807 67528.561 67528.561 -407.26567 -407.26567 Loop time of 126.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.250 hours/ns, 7.880 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 | 126.46 | 126.46 | 126.46 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052526 | 0.052526 | 0.052526 | 0.0 | 0.04 Output | 9.9836e-05 | 9.9836e-05 | 9.9836e-05 | 0.0 | 0.00 Modify | 0.33165 | 0.33165 | 0.33165 | 0.0 | 0.26 Other | | 0.05072 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675.00 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224528.0 ave 224528 max 224528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224528 Ave neighs/atom = 56.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.561835556371, Press = 0.440925700287497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13086.959 -13086.959 -13261.684 -13261.684 338.01807 338.01807 67528.561 67528.561 -407.26567 -407.26567 30000 -13096.378 -13096.378 -13264.532 -13264.532 325.30518 325.30518 67458.882 67458.882 54.679577 54.679577 Loop time of 125.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.978 hours/ns, 7.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.46 | 125.46 | 125.46 | 0.0 | 99.64 Neigh | 0.018683 | 0.018683 | 0.018683 | 0.0 | 0.01 Comm | 0.055236 | 0.055236 | 0.055236 | 0.0 | 0.04 Output | 9.9627e-05 | 9.9627e-05 | 9.9627e-05 | 0.0 | 0.00 Modify | 0.33054 | 0.33054 | 0.33054 | 0.0 | 0.26 Other | | 0.05054 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666.00 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224526.0 ave 224526 max 224526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224526 Ave neighs/atom = 56.131500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.511053364244, Press = -0.184636946170163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13096.378 -13096.378 -13264.532 -13264.532 325.30518 325.30518 67458.882 67458.882 54.679577 54.679577 31000 -13086.275 -13086.275 -13257.511 -13257.511 331.26763 331.26763 67504.85 67504.85 4.7138979 4.7138979 Loop time of 126.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.260 hours/ns, 7.878 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 | 126.5 | 126.5 | 126.5 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052407 | 0.052407 | 0.052407 | 0.0 | 0.04 Output | 0.00038318 | 0.00038318 | 0.00038318 | 0.0 | 0.00 Modify | 0.333 | 0.333 | 0.333 | 0.0 | 0.26 Other | | 0.05166 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224128.0 ave 224128 max 224128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224128 Ave neighs/atom = 56.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528597978536, Press = 0.319748553972483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13086.275 -13086.275 -13257.511 -13257.511 331.26763 331.26763 67504.85 67504.85 4.7138979 4.7138979 32000 -13094.061 -13094.061 -13264.033 -13264.033 328.8219 328.8219 67479.231 67479.231 -24.896861 -24.896861 Loop time of 117.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.558 hours/ns, 8.532 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 | 116.81 | 116.81 | 116.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048153 | 0.048153 | 0.048153 | 0.0 | 0.04 Output | 0.00010006 | 0.00010006 | 0.00010006 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 0.26 Other | | 0.04806 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664.00 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224594.0 ave 224594 max 224594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224594 Ave neighs/atom = 56.148500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.549806871213, Press = -0.77653609022362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13094.061 -13094.061 -13264.033 -13264.033 328.8219 328.8219 67479.231 67479.231 -24.896861 -24.896861 33000 -13088.328 -13088.328 -13261.677 -13261.677 335.35493 335.35493 67453.483 67453.483 457.01356 457.01356 Loop time of 113.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.448 hours/ns, 8.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.82 | 112.82 | 112.82 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046624 | 0.046624 | 0.046624 | 0.0 | 0.04 Output | 9.9966e-05 | 9.9966e-05 | 9.9966e-05 | 0.0 | 0.00 Modify | 0.29724 | 0.29724 | 0.29724 | 0.0 | 0.26 Other | | 0.04535 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629.00 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018.0 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 56.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519740944546, Press = 1.41512325125859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13088.328 -13088.328 -13261.677 -13261.677 335.35493 335.35493 67453.483 67453.483 457.01356 457.01356 34000 -13095.41 -13095.41 -13263.766 -13263.766 325.69661 325.69661 67554.731 67554.731 -804.34897 -804.34897 Loop time of 135.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.642 hours/ns, 7.380 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 | 135.04 | 135.04 | 135.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055505 | 0.055505 | 0.055505 | 0.0 | 0.04 Output | 0.00020434 | 0.00020434 | 0.00020434 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.26 Other | | 0.05524 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618.00 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224462.0 ave 224462 max 224462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224462 Ave neighs/atom = 56.115500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.516848895903, Press = -1.33259219900544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13095.41 -13095.41 -13263.766 -13263.766 325.69661 325.69661 67554.731 67554.731 -804.34897 -804.34897 35000 -13086.851 -13086.851 -13259.387 -13259.387 333.78199 333.78199 67410.93 67410.93 990.35948 990.35948 Loop time of 124.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.474 hours/ns, 8.058 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 | 123.67 | 123.67 | 123.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051608 | 0.051608 | 0.051608 | 0.0 | 0.04 Output | 0.0001029 | 0.0001029 | 0.0001029 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.27 Other | | 0.05204 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659.00 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223914.0 ave 223914 max 223914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223914 Ave neighs/atom = 55.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.511197675111, Press = 0.412664937223385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13086.851 -13086.851 -13259.387 -13259.387 333.78199 333.78199 67410.93 67410.93 990.35948 990.35948 36000 -13092.061 -13092.061 -13263.44 -13263.44 331.54325 331.54325 67529.298 67529.298 -584.91148 -584.91148 Loop time of 137.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.333 hours/ns, 7.246 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 | 137.52 | 137.52 | 137.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0567 | 0.0567 | 0.0567 | 0.0 | 0.04 Output | 0.0003174 | 0.0003174 | 0.0003174 | 0.0 | 0.00 Modify | 0.3656 | 0.3656 | 0.3656 | 0.0 | 0.26 Other | | 0.05653 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612.00 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224886.0 ave 224886 max 224886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224886 Ave neighs/atom = 56.221500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560956421132, Press = 0.0282122741512132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13092.061 -13092.061 -13263.44 -13263.44 331.54325 331.54325 67529.298 67529.298 -584.91148 -584.91148 37000 -13087.328 -13087.328 -13261.877 -13261.877 337.6779 337.6779 67446.12 67446.12 404.55659 404.55659 Loop time of 115.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.117 hours/ns, 8.649 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 | 115.22 | 115.22 | 115.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04805 | 0.04805 | 0.04805 | 0.0 | 0.04 Output | 0.00024645 | 0.00024645 | 0.00024645 | 0.0 | 0.00 Modify | 0.30738 | 0.30738 | 0.30738 | 0.0 | 0.27 Other | | 0.04846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672.00 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224098.0 ave 224098 max 224098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224098 Ave neighs/atom = 56.024500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616672877356, Press = -0.233183341174319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13087.328 -13087.328 -13261.877 -13261.877 337.6779 337.6779 67446.12 67446.12 404.55659 404.55659 38000 -13084.595 -13084.595 -13258.202 -13258.202 335.85544 335.85544 67539.634 67539.634 -371.17359 -371.17359 Loop time of 114.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.939 hours/ns, 8.697 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 | 114.58 | 114.58 | 114.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 0.04 Output | 0.00012858 | 0.00012858 | 0.00012858 | 0.0 | 0.00 Modify | 0.30669 | 0.30669 | 0.30669 | 0.0 | 0.27 Other | | 0.04832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658.00 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224606.0 ave 224606 max 224606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224606 Ave neighs/atom = 56.151500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637273390217, Press = 0.387881140953052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13084.595 -13084.595 -13258.202 -13258.202 335.85544 335.85544 67539.634 67539.634 -371.17359 -371.17359 39000 -13092.169 -13092.169 -13263.616 -13263.616 331.67468 331.67468 67447.948 67447.948 276.785 276.785 Loop time of 132.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.867 hours/ns, 7.535 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 | 132.26 | 132.26 | 132.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054502 | 0.054502 | 0.054502 | 0.0 | 0.04 Output | 0.00029076 | 0.00029076 | 0.00029076 | 0.0 | 0.00 Modify | 0.35351 | 0.35351 | 0.35351 | 0.0 | 0.27 Other | | 0.05635 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599.00 ave 5599 max 5599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224432.0 ave 224432 max 224432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224432 Ave neighs/atom = 56.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694587610169, Press = -1.90276151425692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13092.169 -13092.169 -13263.616 -13263.616 331.67468 331.67468 67447.948 67447.948 276.785 276.785 40000 -13085.65 -13085.65 -13263.012 -13263.012 343.11962 343.11962 67453.103 67453.103 385.27976 385.27976 Loop time of 141.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.429 hours/ns, 7.045 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 | 141.45 | 141.45 | 141.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058712 | 0.058712 | 0.058712 | 0.0 | 0.04 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.37434 | 0.37434 | 0.37434 | 0.0 | 0.26 Other | | 0.05724 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691.00 ave 5691 max 5691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224478.0 ave 224478 max 224478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224478 Ave neighs/atom = 56.119500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740815644314, Press = 1.55885361147833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13085.65 -13085.65 -13263.012 -13263.012 343.11962 343.11962 67453.103 67453.103 385.27976 385.27976 41000 -13089.095 -13089.095 -13259.948 -13259.948 330.52661 330.52661 67536.263 67536.263 -415.63609 -415.63609 Loop time of 147.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.934 hours/ns, 6.786 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 | 146.85 | 146.85 | 146.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060103 | 0.060103 | 0.060103 | 0.0 | 0.04 Output | 0.00011589 | 0.00011589 | 0.00011589 | 0.0 | 0.00 Modify | 0.38839 | 0.38839 | 0.38839 | 0.0 | 0.26 Other | | 0.06041 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598.00 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224792.0 ave 224792 max 224792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224792 Ave neighs/atom = 56.198000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723400554249, Press = -0.538767451464872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13089.095 -13089.095 -13259.948 -13259.948 330.52661 330.52661 67536.263 67536.263 -415.63609 -415.63609 42000 -13097.273 -13097.273 -13265.954 -13265.954 326.32419 326.32419 67408.734 67408.734 586.00704 586.00704 Loop time of 133.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.060 hours/ns, 7.495 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 | 132.95 | 132.95 | 132.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05539 | 0.05539 | 0.05539 | 0.0 | 0.04 Output | 9.8812e-05 | 9.8812e-05 | 9.8812e-05 | 0.0 | 0.00 Modify | 0.35497 | 0.35497 | 0.35497 | 0.0 | 0.27 Other | | 0.05737 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651.00 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224346.0 ave 224346 max 224346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224346 Ave neighs/atom = 56.086500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710519537078, Press = 0.196398982883554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13097.273 -13097.273 -13265.954 -13265.954 326.32419 326.32419 67408.734 67408.734 586.00704 586.00704 43000 -13088.5 -13088.5 -13260.103 -13260.103 331.97617 331.97617 67544.753 67544.753 -474.38848 -474.38848 Loop time of 212.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.105 hours/ns, 4.700 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 | 212.05 | 212.05 | 212.05 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085898 | 0.085898 | 0.085898 | 0.0 | 0.04 Output | 0.00035253 | 0.00035253 | 0.00035253 | 0.0 | 0.00 Modify | 0.55664 | 0.55664 | 0.55664 | 0.0 | 0.26 Other | | 0.0815 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644.00 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224400.0 ave 224400 max 224400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224400 Ave neighs/atom = 56.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682029662303, Press = 0.0850397546813992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13088.5 -13088.5 -13260.103 -13260.103 331.97617 331.97617 67544.753 67544.753 -474.38848 -474.38848 44000 -13095.111 -13095.111 -13262.391 -13262.391 323.61585 323.61585 67368.993 67368.993 1114.2168 1114.2168 Loop time of 207.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.682 hours/ns, 4.816 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 | 206.96 | 206.96 | 206.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084277 | 0.084277 | 0.084277 | 0.0 | 0.04 Output | 0.00048376 | 0.00048376 | 0.00048376 | 0.0 | 0.00 Modify | 0.53688 | 0.53688 | 0.53688 | 0.0 | 0.26 Other | | 0.07675 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665.00 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224314.0 ave 224314 max 224314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224314 Ave neighs/atom = 56.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652210160864, Press = -0.318507493751136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13095.111 -13095.111 -13262.391 -13262.391 323.61585 323.61585 67368.993 67368.993 1114.2168 1114.2168 45000 -13090.96 -13090.96 -13261.783 -13261.783 330.46831 330.46831 67582.731 67582.731 -1031.3512 -1031.3512 Loop time of 199.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.551 hours/ns, 5.000 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 | 199.31 | 199.31 | 199.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08121 | 0.08121 | 0.08121 | 0.0 | 0.04 Output | 0.00020585 | 0.00020585 | 0.00020585 | 0.0 | 0.00 Modify | 0.52001 | 0.52001 | 0.52001 | 0.0 | 0.26 Other | | 0.0773 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645.00 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224756.0 ave 224756 max 224756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224756 Ave neighs/atom = 56.189000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.681490495606, Press = 0.968971113500099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13090.96 -13090.96 -13261.783 -13261.783 330.46831 330.46831 67582.731 67582.731 -1031.3512 -1031.3512 46000 -13087.576 -13087.576 -13259.362 -13259.362 332.33073 332.33073 67462.241 67462.241 353.85666 353.85666 Loop time of 218.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.565 hours/ns, 4.586 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 | 217.31 | 217.31 | 217.31 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088252 | 0.088252 | 0.088252 | 0.0 | 0.04 Output | 0.00018061 | 0.00018061 | 0.00018061 | 0.0 | 0.00 Modify | 0.56168 | 0.56168 | 0.56168 | 0.0 | 0.26 Other | | 0.07826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633.00 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224206.0 ave 224206 max 224206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224206 Ave neighs/atom = 56.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717716310829, Press = -0.869212771302644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13087.576 -13087.576 -13259.362 -13259.362 332.33073 332.33073 67462.241 67462.241 353.85666 353.85666 47000 -13088.92 -13088.92 -13261.646 -13261.646 334.14955 334.14955 67455.723 67455.723 331.11566 331.11566 Loop time of 219.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.042 hours/ns, 4.551 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 | 219.02 | 219.02 | 219.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087782 | 0.087782 | 0.087782 | 0.0 | 0.04 Output | 0.00020883 | 0.00020883 | 0.00020883 | 0.0 | 0.00 Modify | 0.56377 | 0.56377 | 0.56377 | 0.0 | 0.26 Other | | 0.07791 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554.00 ave 5554 max 5554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224890.0 ave 224890 max 224890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224890 Ave neighs/atom = 56.222500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791828648126, Press = 0.515787659732902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13088.92 -13088.92 -13261.646 -13261.646 334.14955 334.14955 67455.723 67455.723 331.11566 331.11566 48000 -13088.194 -13088.194 -13259.695 -13259.695 331.78158 331.78158 67524.164 67524.164 -338.67542 -338.67542 Loop time of 213.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.407 hours/ns, 4.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.15 | 213.15 | 213.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087199 | 0.087199 | 0.087199 | 0.0 | 0.04 Output | 0.00017609 | 0.00017609 | 0.00017609 | 0.0 | 0.00 Modify | 0.55058 | 0.55058 | 0.55058 | 0.0 | 0.26 Other | | 0.07734 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671.00 ave 5671 max 5671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224656.0 ave 224656 max 224656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224656 Ave neighs/atom = 56.164000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798964932667, Press = -0.371377921599008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13088.194 -13088.194 -13259.695 -13259.695 331.78158 331.78158 67524.164 67524.164 -338.67542 -338.67542 49000 -13092.429 -13092.429 -13264.602 -13264.602 333.07934 333.07934 67398.984 67398.984 763.73677 763.73677 Loop time of 228.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.563 hours/ns, 4.370 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 | 228.07 | 228.07 | 228.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092669 | 0.092669 | 0.092669 | 0.0 | 0.04 Output | 0.00017984 | 0.00017984 | 0.00017984 | 0.0 | 0.00 Modify | 0.58494 | 0.58494 | 0.58494 | 0.0 | 0.26 Other | | 0.07978 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584.00 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224614.0 ave 224614 max 224614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224614 Ave neighs/atom = 56.153500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829261199618, Press = 0.360224671958709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13092.429 -13092.429 -13264.602 -13264.602 333.07934 333.07934 67398.984 67398.984 763.73677 763.73677 50000 -13091.254 -13091.254 -13260.5 -13260.5 327.41795 327.41795 67668.96 67668.96 -1916.3766 -1916.3766 Loop time of 234.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.121 hours/ns, 4.266 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 | 233.66 | 233.66 | 233.66 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094997 | 0.094997 | 0.094997 | 0.0 | 0.04 Output | 0.0001717 | 0.0001717 | 0.0001717 | 0.0 | 0.00 Modify | 0.59741 | 0.59741 | 0.59741 | 0.0 | 0.25 Other | | 0.08082 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663.00 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224808.0 ave 224808 max 224808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224808 Ave neighs/atom = 56.202000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852285095778, Press = 0.00460027128701692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13091.254 -13091.254 -13260.5 -13260.5 327.41795 327.41795 67668.96 67668.96 -1916.3766 -1916.3766 51000 -13089.242 -13089.242 -13260.304 -13260.304 330.93015 330.93015 67399.229 67399.229 955.17983 955.17983 Loop time of 181.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.544 hours/ns, 5.496 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 | 181.35 | 181.35 | 181.35 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0729 | 0.0729 | 0.0729 | 0.0 | 0.04 Output | 0.00024893 | 0.00024893 | 0.00024893 | 0.0 | 0.00 Modify | 0.471 | 0.471 | 0.471 | 0.0 | 0.26 Other | | 0.06927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 56.032500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875282701494, Press = -0.282196320184041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13089.242 -13089.242 -13260.304 -13260.304 330.93015 330.93015 67399.229 67399.229 955.17983 955.17983 52000 -13095.599 -13095.599 -13265.211 -13265.211 328.12418 328.12418 67496.354 67496.354 -319.25326 -319.25326 Loop time of 118.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.960 hours/ns, 8.428 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 | 118.24 | 118.24 | 118.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04891 | 0.04891 | 0.04891 | 0.0 | 0.04 Output | 9.4421e-05 | 9.4421e-05 | 9.4421e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.27 Other | | 0.0489 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673.00 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224930.0 ave 224930 max 224930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224930 Ave neighs/atom = 56.232500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832630529328, Press = 0.499698152450024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13095.599 -13095.599 -13265.211 -13265.211 328.12418 328.12418 67496.354 67496.354 -319.25326 -319.25326 53000 -13091.133 -13091.133 -13262.727 -13262.727 331.96037 331.96037 67496.801 67496.801 -141.07993 -141.07993 Loop time of 113.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.516 hours/ns, 8.814 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 | 113.06 | 113.06 | 113.06 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.04 Output | 0.00017138 | 0.00017138 | 0.00017138 | 0.0 | 0.00 Modify | 0.30198 | 0.30198 | 0.30198 | 0.0 | 0.27 Other | | 0.04778 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5607.00 ave 5607 max 5607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 56.045500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842163185992, Press = -0.437184850479213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13091.133 -13091.133 -13262.727 -13262.727 331.96037 331.96037 67496.801 67496.801 -141.07993 -141.07993 54000 -13088.206 -13088.206 -13260.393 -13260.393 333.10827 333.10827 67454.012 67454.012 405.41096 405.41096 Loop time of 113.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.430 hours/ns, 8.838 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 | 112.75 | 112.75 | 112.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 0.04 Output | 0.00010364 | 0.00010364 | 0.00010364 | 0.0 | 0.00 Modify | 0.29937 | 0.29937 | 0.29937 | 0.0 | 0.26 Other | | 0.04676 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651.00 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224308.0 ave 224308 max 224308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224308 Ave neighs/atom = 56.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830108044293, Press = 0.568258963478355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13088.206 -13088.206 -13260.393 -13260.393 333.10827 333.10827 67454.012 67454.012 405.41096 405.41096 55000 -13088.79 -13088.79 -13261.82 -13261.82 334.73857 334.73857 67637.294 67637.294 -1469.1243 -1469.1243 Loop time of 115.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.114 hours/ns, 8.650 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 | 115.2 | 115.2 | 115.2 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047722 | 0.047722 | 0.047722 | 0.0 | 0.04 Output | 8.8655e-05 | 8.8655e-05 | 8.8655e-05 | 0.0 | 0.00 Modify | 0.30868 | 0.30868 | 0.30868 | 0.0 | 0.27 Other | | 0.04859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634.00 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224754.0 ave 224754 max 224754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224754 Ave neighs/atom = 56.188500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810000584616, Press = -0.850073208152534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13088.79 -13088.79 -13261.82 -13261.82 334.73857 334.73857 67637.294 67637.294 -1469.1243 -1469.1243 56000 -13088.386 -13088.386 -13261.65 -13261.65 335.19024 335.19024 67355.231 67355.231 1479.6259 1479.6259 Loop time of 120.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.380 hours/ns, 8.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.74 | 119.74 | 119.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050517 | 0.050517 | 0.050517 | 0.0 | 0.04 Output | 0.00017955 | 0.00017955 | 0.00017955 | 0.0 | 0.00 Modify | 0.32312 | 0.32312 | 0.32312 | 0.0 | 0.27 Other | | 0.0535 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708.00 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224024.0 ave 224024 max 224024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224024 Ave neighs/atom = 56.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81643262158, Press = 0.308612510092147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13088.386 -13088.386 -13261.65 -13261.65 335.19024 335.19024 67355.231 67355.231 1479.6259 1479.6259 57000 -13091.492 -13091.492 -13262.271 -13262.271 330.38502 330.38502 67572.005 67572.005 -882.22967 -882.22967 Loop time of 125.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.965 hours/ns, 7.944 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 | 125.44 | 125.44 | 125.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052351 | 0.052351 | 0.052351 | 0.0 | 0.04 Output | 0.0003604 | 0.0003604 | 0.0003604 | 0.0 | 0.00 Modify | 0.33262 | 0.33262 | 0.33262 | 0.0 | 0.26 Other | | 0.05095 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640.00 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225030.0 ave 225030 max 225030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225030 Ave neighs/atom = 56.257500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863368135574, Press = 0.41173949488586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13091.492 -13091.492 -13262.271 -13262.271 330.38502 330.38502 67572.005 67572.005 -882.22967 -882.22967 58000 -13087.471 -13087.471 -13260.645 -13260.645 335.01653 335.01653 67452.853 67452.853 497.7781 497.7781 Loop time of 116.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.452 hours/ns, 8.560 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 | 116.43 | 116.43 | 116.43 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 0.04 Output | 0.00010308 | 0.00010308 | 0.00010308 | 0.0 | 0.00 Modify | 0.30616 | 0.30616 | 0.30616 | 0.0 | 0.26 Other | | 0.04564 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670.00 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224058.0 ave 224058 max 224058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224058 Ave neighs/atom = 56.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87369252936, Press = -0.395316965250289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13087.471 -13087.471 -13260.645 -13260.645 335.01653 335.01653 67452.853 67452.853 497.7781 497.7781 59000 -13091.125 -13091.125 -13264.354 -13264.354 335.12247 335.12247 67487.478 67487.478 -137.94399 -137.94399 Loop time of 116.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.239 hours/ns, 8.616 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 | 115.67 | 115.67 | 115.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 0.04 Output | 0.00010058 | 0.00010058 | 0.00010058 | 0.0 | 0.00 Modify | 0.30315 | 0.30315 | 0.30315 | 0.0 | 0.26 Other | | 0.04492 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641.00 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224774.0 ave 224774 max 224774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224774 Ave neighs/atom = 56.193500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883005501472, Press = 0.460117469320621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13091.125 -13091.125 -13264.354 -13264.354 335.12247 335.12247 67487.478 67487.478 -137.94399 -137.94399 60000 -13093.904 -13093.904 -13260.738 -13260.738 322.75044 322.75044 67520.278 67520.278 -290.86337 -290.86337 Loop time of 119.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.264 hours/ns, 8.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.34 | 119.34 | 119.34 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.04 Output | 0.00011451 | 0.00011451 | 0.00011451 | 0.0 | 0.00 Modify | 0.31452 | 0.31452 | 0.31452 | 0.0 | 0.26 Other | | 0.04688 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 56.057000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905353927101, Press = -0.437389068009019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13093.904 -13093.904 -13260.738 -13260.738 322.75044 322.75044 67520.278 67520.278 -290.86337 -290.86337 61000 -13088.538 -13088.538 -13261.456 -13261.456 334.52335 334.52335 67324.627 67324.627 1728.6502 1728.6502 Loop time of 135.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.680 hours/ns, 7.372 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 | 135.18 | 135.18 | 135.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056824 | 0.056824 | 0.056824 | 0.0 | 0.04 Output | 0.00019227 | 0.00019227 | 0.00019227 | 0.0 | 0.00 Modify | 0.35729 | 0.35729 | 0.35729 | 0.0 | 0.26 Other | | 0.0543 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621.00 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224472.0 ave 224472 max 224472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224472 Ave neighs/atom = 56.118000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887892132313, Press = 0.599876049790657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13088.538 -13088.538 -13261.456 -13261.456 334.52335 334.52335 67324.627 67324.627 1728.6502 1728.6502 62000 -13096.291 -13096.291 -13266.28 -13266.28 328.85566 328.85566 67567.995 67567.995 -1167.4982 -1167.4982 Loop time of 128.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.664 hours/ns, 7.789 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 | 127.95 | 127.95 | 127.95 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053139 | 0.053139 | 0.053139 | 0.0 | 0.04 Output | 0.00010821 | 0.00010821 | 0.00010821 | 0.0 | 0.00 Modify | 0.33723 | 0.33723 | 0.33723 | 0.0 | 0.26 Other | | 0.05044 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681.00 ave 5681 max 5681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224948.0 ave 224948 max 224948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224948 Ave neighs/atom = 56.237000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860698953799, Press = -0.00157321296972436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13096.291 -13096.291 -13266.28 -13266.28 328.85566 328.85566 67567.995 67567.995 -1167.4982 -1167.4982 63000 -13089.014 -13089.014 -13263.031 -13263.031 336.64686 336.64686 67423.896 67423.896 582.82694 582.82694 Loop time of 119.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.269 hours/ns, 8.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.36 | 119.36 | 119.36 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049567 | 0.049567 | 0.049567 | 0.0 | 0.04 Output | 0.00010219 | 0.00010219 | 0.00010219 | 0.0 | 0.00 Modify | 0.31342 | 0.31342 | 0.31342 | 0.0 | 0.26 Other | | 0.04667 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633.00 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223858.0 ave 223858 max 223858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223858 Ave neighs/atom = 55.964500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842326420446, Press = 0.0754630669198639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13089.014 -13089.014 -13263.031 -13263.031 336.64686 336.64686 67423.896 67423.896 582.82694 582.82694 64000 -13093.115 -13093.115 -13264.284 -13264.284 331.13768 331.13768 67546.302 67546.302 -788.91062 -788.91062 Loop time of 125.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.761 hours/ns, 7.991 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 | 124.71 | 124.71 | 124.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052097 | 0.052097 | 0.052097 | 0.0 | 0.04 Output | 0.00010294 | 0.00010294 | 0.00010294 | 0.0 | 0.00 Modify | 0.32813 | 0.32813 | 0.32813 | 0.0 | 0.26 Other | | 0.04891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685.00 ave 5685 max 5685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224740.0 ave 224740 max 224740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224740 Ave neighs/atom = 56.185000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822563327567, Press = 0.239726666147947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13093.115 -13093.115 -13264.284 -13264.284 331.13768 331.13768 67546.302 67546.302 -788.91062 -788.91062 65000 -13086.627 -13086.627 -13265.21 -13265.21 345.48076 345.48076 67459.505 67459.505 202.07448 202.07448 Loop time of 120.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.505 hours/ns, 8.291 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 | 120.2 | 120.2 | 120.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 0.04 Output | 0.00010645 | 0.00010645 | 0.00010645 | 0.0 | 0.00 Modify | 0.31619 | 0.31619 | 0.31619 | 0.0 | 0.26 Other | | 0.04741 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627.00 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 56.050500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834324268351, Press = -0.319785114861383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13086.627 -13086.627 -13265.21 -13265.21 345.48076 345.48076 67459.505 67459.505 202.07448 202.07448 66000 -13091.969 -13091.969 -13261.253 -13261.253 327.49273 327.49273 67480.531 67480.531 85.101349 85.101349 Loop time of 128.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.649 hours/ns, 7.792 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 | 127.9 | 127.9 | 127.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053115 | 0.053115 | 0.053115 | 0.0 | 0.04 Output | 0.00018732 | 0.00018732 | 0.00018732 | 0.0 | 0.00 Modify | 0.3384 | 0.3384 | 0.3384 | 0.0 | 0.26 Other | | 0.05067 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659.00 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224340.0 ave 224340 max 224340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224340 Ave neighs/atom = 56.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85719700127, Press = 1.26556874884808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13091.969 -13091.969 -13261.253 -13261.253 327.49273 327.49273 67480.531 67480.531 85.101349 85.101349 67000 -13086.803 -13086.803 -13258.392 -13258.392 331.95136 331.95136 67576.594 67576.594 -717.12057 -717.12057 Loop time of 162.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.101 hours/ns, 6.159 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 | 161.8 | 161.8 | 161.8 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067775 | 0.067775 | 0.067775 | 0.0 | 0.04 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.42908 | 0.42908 | 0.42908 | 0.0 | 0.26 Other | | 0.06508 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652.00 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224436.0 ave 224436 max 224436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224436 Ave neighs/atom = 56.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879751354679, Press = -0.532459453906886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13086.803 -13086.803 -13258.392 -13258.392 331.95136 331.95136 67576.594 67576.594 -717.12057 -717.12057 68000 -13089.068 -13089.068 -13263.743 -13263.743 337.91961 337.91961 67423.912 67423.912 680.57948 680.57948 Loop time of 190.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.874 hours/ns, 5.254 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 | 189.7 | 189.7 | 189.7 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078655 | 0.078655 | 0.078655 | 0.0 | 0.04 Output | 0.00010052 | 0.00010052 | 0.00010052 | 0.0 | 0.00 Modify | 0.49801 | 0.49801 | 0.49801 | 0.0 | 0.26 Other | | 0.07315 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652.00 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 56.052500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911109230014, Press = 0.1574399522552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13089.068 -13089.068 -13263.743 -13263.743 337.91961 337.91961 67423.912 67423.912 680.57948 680.57948 69000 -13086.534 -13086.534 -13261.12 -13261.12 337.74835 337.74835 67559.095 67559.095 -725.56275 -725.56275 Loop time of 113.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.442 hours/ns, 8.835 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 | 112.81 | 112.81 | 112.81 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046218 | 0.046218 | 0.046218 | 0.0 | 0.04 Output | 0.00010149 | 0.00010149 | 0.00010149 | 0.0 | 0.00 Modify | 0.29471 | 0.29471 | 0.29471 | 0.0 | 0.26 Other | | 0.04342 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624.00 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224672.0 ave 224672 max 224672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224672 Ave neighs/atom = 56.168000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925491950176, Press = 0.14295148613008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13086.534 -13086.534 -13261.12 -13261.12 337.74835 337.74835 67559.095 67559.095 -725.56275 -725.56275 70000 -13091.559 -13091.559 -13261.313 -13261.313 328.40075 328.40075 67417.624 67417.624 783.51378 783.51378 Loop time of 121.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.726 hours/ns, 8.236 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 | 121 | 121 | 121 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.04 Output | 0.00010113 | 0.00010113 | 0.00010113 | 0.0 | 0.00 Modify | 0.31633 | 0.31633 | 0.31633 | 0.0 | 0.26 Other | | 0.04677 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629.00 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988.0 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 55.997000 Neighbor list builds = 0 Dangerous builds = 0 67485.3870378072 LAMMPS calculation completed Press = -0.017638341555172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13155.377 -13155.377 -13297.549 -13297.549 275.03997 275.03997 67172.712 67172.712 1001.2765 1001.2765 71000 -13151.912 -13151.912 -13295.718 -13295.718 278.20234 278.20234 67216.136 67216.136 676.11494 676.11494 Loop time of 229.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.867 hours/ns, 4.349 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 | 229.16 | 229.16 | 229.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09397 | 0.09397 | 0.09397 | 0.0 | 0.04 Output | 0.0001873 | 0.0001873 | 0.0001873 | 0.0 | 0.00 Modify | 0.58917 | 0.58917 | 0.58917 | 0.0 | 0.26 Other | | 0.0797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691.00 ave 5691 max 5691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223376.0 ave 223376 max 223376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223376 Ave neighs/atom = 55.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488544888172, Press = -0.248032758650606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13151.912 -13151.912 -13295.718 -13295.718 278.20234 278.20234 67216.136 67216.136 676.11494 676.11494 72000 -13153.903 -13153.903 -13296.56 -13296.56 275.9791 275.9791 67228.626 67228.626 462.0741 462.0741 Loop time of 199.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.411 hours/ns, 5.013 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 | 198.8 | 198.8 | 198.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083178 | 0.083178 | 0.083178 | 0.0 | 0.04 Output | 0.00035215 | 0.00035215 | 0.00035215 | 0.0 | 0.00 Modify | 0.52117 | 0.52117 | 0.52117 | 0.0 | 0.26 Other | | 0.07377 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223164.0 ave 223164 max 223164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223164 Ave neighs/atom = 55.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479404630471, Press = -0.471292165093968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13153.903 -13153.903 -13296.56 -13296.56 275.9791 275.9791 67228.626 67228.626 462.0741 462.0741 73000 -13149.325 -13149.325 -13292.16 -13292.16 276.3226 276.3226 67291.971 67291.971 87.202387 87.202387 Loop time of 205.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.046 hours/ns, 4.869 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 | 204.66 | 204.66 | 204.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086479 | 0.086479 | 0.086479 | 0.0 | 0.04 Output | 0.00035348 | 0.00035348 | 0.00035348 | 0.0 | 0.00 Modify | 0.53966 | 0.53966 | 0.53966 | 0.0 | 0.26 Other | | 0.07851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223100.0 ave 223100 max 223100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223100 Ave neighs/atom = 55.775000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476541914373, Press = -0.536685444320082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13149.325 -13149.325 -13292.16 -13292.16 276.3226 276.3226 67291.971 67291.971 87.202387 87.202387 74000 -13157.195 -13157.195 -13295.067 -13295.067 266.72397 266.72397 67313.296 67313.296 -486.40758 -486.40758 Loop time of 200.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.763 hours/ns, 4.981 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 | 200.06 | 200.06 | 200.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084212 | 0.084212 | 0.084212 | 0.0 | 0.04 Output | 0.00018614 | 0.00018614 | 0.00018614 | 0.0 | 0.00 Modify | 0.52613 | 0.52613 | 0.52613 | 0.0 | 0.26 Other | | 0.07662 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699.00 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223232.0 ave 223232 max 223232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223232 Ave neighs/atom = 55.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487720029299, Press = -0.69293247846044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13157.195 -13157.195 -13295.067 -13295.067 266.72397 266.72397 67313.296 67313.296 -486.40758 -486.40758 75000 -13154.105 -13154.105 -13294.658 -13294.658 271.90895 271.90895 67399.503 67399.503 -1325.57 -1325.57 Loop time of 202.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.114 hours/ns, 4.950 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 | 201.32 | 201.32 | 201.32 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085228 | 0.085228 | 0.085228 | 0.0 | 0.04 Output | 0.00036347 | 0.00036347 | 0.00036347 | 0.0 | 0.00 Modify | 0.53045 | 0.53045 | 0.53045 | 0.0 | 0.26 Other | | 0.07652 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730.00 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222922.0 ave 222922 max 222922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222922 Ave neighs/atom = 55.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496088514869, Press = -0.49460930050521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13154.105 -13154.105 -13294.658 -13294.658 271.90895 271.90895 67399.503 67399.503 -1325.57 -1325.57 76000 -13158.27 -13158.27 -13298.519 -13298.519 271.32134 271.32134 67313.769 67313.769 -604.54034 -604.54034 Loop time of 186.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.806 hours/ns, 5.362 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 | 185.86 | 185.86 | 185.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078921 | 0.078921 | 0.078921 | 0.0 | 0.04 Output | 0.00011383 | 0.00011383 | 0.00011383 | 0.0 | 0.00 Modify | 0.49269 | 0.49269 | 0.49269 | 0.0 | 0.26 Other | | 0.07274 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677.00 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222656.0 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.504889407855, Press = -0.0669332678213893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13158.27 -13158.27 -13298.519 -13298.519 271.32134 271.32134 67313.769 67313.769 -604.54034 -604.54034 77000 -13151.869 -13151.869 -13295.764 -13295.764 278.37397 278.37397 67302.568 67302.568 -263.87126 -263.87126 Loop time of 179.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.997 hours/ns, 5.556 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 | 179.36 | 179.36 | 179.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077455 | 0.077455 | 0.077455 | 0.0 | 0.04 Output | 0.00015793 | 0.00015793 | 0.00015793 | 0.0 | 0.00 Modify | 0.47969 | 0.47969 | 0.47969 | 0.0 | 0.27 Other | | 0.07355 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718.00 ave 5718 max 5718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222618.0 ave 222618 max 222618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222618 Ave neighs/atom = 55.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487238138823, Press = -0.0582326233461436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13151.869 -13151.869 -13295.764 -13295.764 278.37397 278.37397 67302.568 67302.568 -263.87126 -263.87126 78000 -13154.498 -13154.498 -13296.155 -13296.155 274.044 274.044 67281.85 67281.85 -174.81953 -174.81953 Loop time of 124.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.455 hours/ns, 8.062 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 | 123.61 | 123.61 | 123.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052355 | 0.052355 | 0.052355 | 0.0 | 0.04 Output | 8.5935e-05 | 8.5935e-05 | 8.5935e-05 | 0.0 | 0.00 Modify | 0.32841 | 0.32841 | 0.32841 | 0.0 | 0.26 Other | | 0.04903 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5706.00 ave 5706 max 5706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222950.0 ave 222950 max 222950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222950 Ave neighs/atom = 55.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457157910916, Press = -0.136461299083303 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13154.498 -13154.498 -13296.155 -13296.155 274.044 274.044 67281.85 67281.85 -174.81953 -174.81953 79000 -13151.265 -13151.265 -13293.501 -13293.501 275.16484 275.16484 67270.805 67270.805 135.29089 135.29089 Loop time of 114.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.886 hours/ns, 8.712 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 | 114.4 | 114.4 | 114.4 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048147 | 0.048147 | 0.048147 | 0.0 | 0.04 Output | 0.00010507 | 0.00010507 | 0.00010507 | 0.0 | 0.00 Modify | 0.30147 | 0.30147 | 0.30147 | 0.0 | 0.26 Other | | 0.04399 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223060.0 ave 223060 max 223060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223060 Ave neighs/atom = 55.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445247510947, Press = -0.0994742326656124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13151.265 -13151.265 -13293.501 -13293.501 275.16484 275.16484 67270.805 67270.805 135.29089 135.29089 80000 -13157.122 -13157.122 -13297.999 -13297.999 272.53578 272.53578 67186.733 67186.733 742.59926 742.59926 Loop time of 124.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.630 hours/ns, 8.021 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 | 124.24 | 124.24 | 124.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052569 | 0.052569 | 0.052569 | 0.0 | 0.04 Output | 9.6871e-05 | 9.6871e-05 | 9.6871e-05 | 0.0 | 0.00 Modify | 0.32796 | 0.32796 | 0.32796 | 0.0 | 0.26 Other | | 0.04852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683.00 ave 5683 max 5683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223158.0 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 55.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445600356936, Press = -0.0148410449775839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13157.122 -13157.122 -13297.999 -13297.999 272.53578 272.53578 67186.733 67186.733 742.59926 742.59926 81000 -13149.125 -13149.125 -13293.843 -13293.843 279.96595 279.96595 67169.147 67169.147 1159.0391 1159.0391 Loop time of 117.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.583 hours/ns, 8.525 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 | 116.9 | 116.9 | 116.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049284 | 0.049284 | 0.049284 | 0.0 | 0.04 Output | 9.9238e-05 | 9.9238e-05 | 9.9238e-05 | 0.0 | 0.00 Modify | 0.30762 | 0.30762 | 0.30762 | 0.0 | 0.26 Other | | 0.04475 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724.00 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223156.0 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 55.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460340506131, Press = -0.34258598371747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13149.125 -13149.125 -13293.843 -13293.843 279.96595 279.96595 67169.147 67169.147 1159.0391 1159.0391 82000 -13157.471 -13157.471 -13295.462 -13295.462 266.95298 266.95298 67222.348 67222.348 441.25241 441.25241 Loop time of 119.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.208 hours/ns, 8.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.14 | 119.14 | 119.14 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.04 Output | 9.5931e-05 | 9.5931e-05 | 9.5931e-05 | 0.0 | 0.00 Modify | 0.31525 | 0.31525 | 0.31525 | 0.0 | 0.26 Other | | 0.04614 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223620.0 ave 223620 max 223620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223620 Ave neighs/atom = 55.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457022093042, Press = -0.570653337840253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13157.471 -13157.471 -13295.462 -13295.462 266.95298 266.95298 67222.348 67222.348 441.25241 441.25241 83000 -13154.246 -13154.246 -13296.057 -13296.057 274.34366 274.34366 67301.064 67301.064 -336.29134 -336.29134 Loop time of 127.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.428 hours/ns, 7.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.1 | 127.1 | 127.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053924 | 0.053924 | 0.053924 | 0.0 | 0.04 Output | 0.00036055 | 0.00036055 | 0.00036055 | 0.0 | 0.00 Modify | 0.33784 | 0.33784 | 0.33784 | 0.0 | 0.26 Other | | 0.04984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223464.0 ave 223464 max 223464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223464 Ave neighs/atom = 55.866000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4517728827, Press = -0.425530513148574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13154.246 -13154.246 -13296.057 -13296.057 274.34366 274.34366 67301.064 67301.064 -336.29134 -336.29134 84000 -13149.376 -13149.376 -13291.939 -13291.939 275.79744 275.79744 67333.021 67333.021 -362.46983 -362.46983 Loop time of 178.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.634 hours/ns, 5.597 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 | 178.05 | 178.05 | 178.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07664 | 0.07664 | 0.07664 | 0.0 | 0.04 Output | 0.00039474 | 0.00039474 | 0.00039474 | 0.0 | 0.00 Modify | 0.48288 | 0.48288 | 0.48288 | 0.0 | 0.27 Other | | 0.0728 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691.00 ave 5691 max 5691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222826.0 ave 222826 max 222826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222826 Ave neighs/atom = 55.706500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461752272331, Press = -0.250009185764525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13149.376 -13149.376 -13291.939 -13291.939 275.79744 275.79744 67333.021 67333.021 -362.46983 -362.46983 85000 -13154.642 -13154.642 -13295.78 -13295.78 273.04175 273.04175 67292.858 67292.858 -264.82179 -264.82179 Loop time of 171.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.602 hours/ns, 5.835 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 | 170.75 | 170.75 | 170.75 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075926 | 0.075926 | 0.075926 | 0.0 | 0.04 Output | 0.00010966 | 0.00010966 | 0.00010966 | 0.0 | 0.00 Modify | 0.47099 | 0.47099 | 0.47099 | 0.0 | 0.27 Other | | 0.07371 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685.00 ave 5685 max 5685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223196.0 ave 223196 max 223196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223196 Ave neighs/atom = 55.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457663535602, Press = -0.239172787370393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13154.642 -13154.642 -13295.78 -13295.78 273.04175 273.04175 67292.858 67292.858 -264.82179 -264.82179 86000 -13154.395 -13154.395 -13296.624 -13296.624 275.15222 275.15222 67280.831 67280.831 -118.61014 -118.61014 Loop time of 197.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.764 hours/ns, 5.072 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 | 196.45 | 196.45 | 196.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085468 | 0.085468 | 0.085468 | 0.0 | 0.04 Output | 0.00046482 | 0.00046482 | 0.00046482 | 0.0 | 0.00 Modify | 0.5351 | 0.5351 | 0.5351 | 0.0 | 0.27 Other | | 0.08022 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726.00 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222832.0 ave 222832 max 222832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222832 Ave neighs/atom = 55.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449341946768, Press = -0.208450781237962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13154.395 -13154.395 -13296.624 -13296.624 275.15222 275.15222 67280.831 67280.831 -118.61014 -118.61014 87000 -13157.475 -13157.475 -13298.106 -13298.106 272.06119 272.06119 67254.511 67254.511 12.712013 12.712013 Loop time of 139.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.679 hours/ns, 7.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.75 | 138.75 | 138.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059938 | 0.059938 | 0.059938 | 0.0 | 0.04 Output | 0.00026139 | 0.00026139 | 0.00026139 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 0.27 Other | | 0.05587 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695.00 ave 5695 max 5695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222854.0 ave 222854 max 222854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222854 Ave neighs/atom = 55.713500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434139538834, Press = -0.112162767815064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13157.475 -13157.475 -13298.106 -13298.106 272.06119 272.06119 67254.511 67254.511 12.712013 12.712013 88000 -13154.027 -13154.027 -13295.678 -13295.678 274.03282 274.03282 67254.589 67254.589 212.91772 212.91772 Loop time of 122.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.157 hours/ns, 8.132 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 | 122.54 | 122.54 | 122.54 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 0.04 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.32785 | 0.32785 | 0.32785 | 0.0 | 0.27 Other | | 0.04787 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731.00 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223102.0 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 55.775500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436006455366, Press = -0.201260775052088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13154.027 -13154.027 -13295.678 -13295.678 274.03282 274.03282 67254.589 67254.589 212.91772 212.91772 89000 -13154.244 -13154.244 -13294.961 -13294.961 272.22817 272.22817 67254.861 67254.861 208.10798 208.10798 Loop time of 136.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.781 hours/ns, 7.352 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 | 135.53 | 135.53 | 135.53 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059691 | 0.059691 | 0.059691 | 0.0 | 0.04 Output | 0.00012329 | 0.00012329 | 0.00012329 | 0.0 | 0.00 Modify | 0.36626 | 0.36626 | 0.36626 | 0.0 | 0.27 Other | | 0.0541 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721.00 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222952.0 ave 222952 max 222952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222952 Ave neighs/atom = 55.738000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432932023709, Press = -0.378384120150628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13154.244 -13154.244 -13294.961 -13294.961 272.22817 272.22817 67254.861 67254.861 208.10798 208.10798 90000 -13155.723 -13155.723 -13296.803 -13296.803 272.92952 272.92952 67295.814 67295.814 -337.57749 -337.57749 Loop time of 132.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.885 hours/ns, 7.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057477 | 0.057477 | 0.057477 | 0.0 | 0.04 Output | 0.00064651 | 0.00064651 | 0.00064651 | 0.0 | 0.00 Modify | 0.3541 | 0.3541 | 0.3541 | 0.0 | 0.27 Other | | 0.05267 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723.00 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223228.0 ave 223228 max 223228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223228 Ave neighs/atom = 55.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436121087678, Press = -0.65500573622991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13155.723 -13155.723 -13296.803 -13296.803 272.92952 272.92952 67295.814 67295.814 -337.57749 -337.57749 91000 -13151.001 -13151.001 -13295.64 -13295.64 279.81395 279.81395 67379.801 67379.801 -1057.4353 -1057.4353 Loop time of 119.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.138 hours/ns, 8.382 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 | 118.88 | 118.88 | 118.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050996 | 0.050996 | 0.050996 | 0.0 | 0.04 Output | 0.00010148 | 0.00010148 | 0.00010148 | 0.0 | 0.00 Modify | 0.31534 | 0.31534 | 0.31534 | 0.0 | 0.26 Other | | 0.04594 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664.00 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222654.0 ave 222654 max 222654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222654 Ave neighs/atom = 55.663500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446573930197, Press = -0.493565753415561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13151.001 -13151.001 -13295.64 -13295.64 279.81395 279.81395 67379.801 67379.801 -1057.4353 -1057.4353 92000 -13156.808 -13156.808 -13295.434 -13295.434 268.18132 268.18132 67339.717 67339.717 -807.03335 -807.03335 Loop time of 142.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.490 hours/ns, 7.034 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 | 141.66 | 141.66 | 141.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062176 | 0.062176 | 0.062176 | 0.0 | 0.04 Output | 9.9276e-05 | 9.9276e-05 | 9.9276e-05 | 0.0 | 0.00 Modify | 0.38077 | 0.38077 | 0.38077 | 0.0 | 0.27 Other | | 0.05593 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222706.0 ave 222706 max 222706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222706 Ave neighs/atom = 55.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448783677665, Press = -0.212098175984301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13156.808 -13156.808 -13295.434 -13295.434 268.18132 268.18132 67339.717 67339.717 -807.03335 -807.03335 93000 -13150.463 -13150.463 -13295.171 -13295.171 279.94621 279.94621 67334.235 67334.235 -579.72114 -579.72114 Loop time of 159.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.341 hours/ns, 6.265 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 | 159.07 | 159.07 | 159.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069122 | 0.069122 | 0.069122 | 0.0 | 0.04 Output | 0.00036566 | 0.00036566 | 0.00036566 | 0.0 | 0.00 Modify | 0.42369 | 0.42369 | 0.42369 | 0.0 | 0.27 Other | | 0.06267 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222920.0 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461708455207, Press = -0.0535809897418463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13150.463 -13150.463 -13295.171 -13295.171 279.94621 279.94621 67334.235 67334.235 -579.72114 -579.72114 94000 -13155.426 -13155.426 -13297.927 -13297.927 275.67625 275.67625 67265.115 67265.115 -19.071254 -19.071254 Loop time of 186.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.782 hours/ns, 5.364 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 | 185.77 | 185.77 | 185.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079671 | 0.079671 | 0.079671 | 0.0 | 0.04 Output | 0.00030202 | 0.00030202 | 0.00030202 | 0.0 | 0.00 Modify | 0.49315 | 0.49315 | 0.49315 | 0.0 | 0.26 Other | | 0.07219 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721.00 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222834.0 ave 222834 max 222834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222834 Ave neighs/atom = 55.708500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45910129509, Press = -0.111156964367714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13155.426 -13155.426 -13297.927 -13297.927 275.67625 275.67625 67265.115 67265.115 -19.071254 -19.071254 95000 -13156.12 -13156.12 -13296.963 -13296.963 272.47111 272.47111 67236.664 67236.664 269.11141 269.11141 Loop time of 195.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.198 hours/ns, 5.125 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 | 194.44 | 194.44 | 194.44 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083097 | 0.083097 | 0.083097 | 0.0 | 0.04 Output | 0.00021739 | 0.00021739 | 0.00021739 | 0.0 | 0.00 Modify | 0.51458 | 0.51458 | 0.51458 | 0.0 | 0.26 Other | | 0.07357 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705.00 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222886.0 ave 222886 max 222886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222886 Ave neighs/atom = 55.721500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466395275519, Press = -0.228383133812421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13156.12 -13156.12 -13296.963 -13296.963 272.47111 272.47111 67236.664 67236.664 269.11141 269.11141 96000 -13153.209 -13153.209 -13293.509 -13293.509 271.41927 271.41927 67256.329 67256.329 242.15584 242.15584 Loop time of 225.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.606 hours/ns, 4.437 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 | 224.63 | 224.63 | 224.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093401 | 0.093401 | 0.093401 | 0.0 | 0.04 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.58253 | 0.58253 | 0.58253 | 0.0 | 0.26 Other | | 0.07929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222920.0 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458848692808, Press = -0.347864214199321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13153.209 -13153.209 -13293.509 -13293.509 271.41927 271.41927 67256.329 67256.329 242.15584 242.15584 97000 -13157.01 -13157.01 -13298.88 -13298.88 274.45699 274.45699 67263.581 67263.581 -93.003207 -93.003207 Loop time of 204.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.915 hours/ns, 4.881 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 | 204.2 | 204.2 | 204.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 0.04 Output | 0.00019507 | 0.00019507 | 0.00019507 | 0.0 | 0.00 Modify | 0.53751 | 0.53751 | 0.53751 | 0.0 | 0.26 Other | | 0.07581 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705.00 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223350.0 ave 223350 max 223350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223350 Ave neighs/atom = 55.837500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456810223138, Press = -0.596249322813089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13157.01 -13157.01 -13298.88 -13298.88 274.45699 274.45699 67263.581 67263.581 -93.003207 -93.003207 98000 -13149.983 -13149.983 -13293.361 -13293.361 277.37559 277.37559 67383.41 67383.41 -989.93875 -989.93875 Loop time of 155.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.554 ns/day, 43.287 hours/ns, 6.417 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 | 155.29 | 155.29 | 155.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066767 | 0.066767 | 0.066767 | 0.0 | 0.04 Output | 0.00010556 | 0.00010556 | 0.00010556 | 0.0 | 0.00 Modify | 0.41137 | 0.41137 | 0.41137 | 0.0 | 0.26 Other | | 0.0597 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222768.0 ave 222768 max 222768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222768 Ave neighs/atom = 55.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470783770869, Press = -0.514836044979798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13149.983 -13149.983 -13293.361 -13293.361 277.37559 277.37559 67383.41 67383.41 -989.93875 -989.93875 99000 -13154.579 -13154.579 -13294.888 -13294.888 271.43827 271.43827 67335.663 67335.663 -654.49049 -654.49049 Loop time of 141.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.266 hours/ns, 7.074 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 | 140.87 | 140.87 | 140.87 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060274 | 0.060274 | 0.060274 | 0.0 | 0.04 Output | 0.00019589 | 0.00019589 | 0.00019589 | 0.0 | 0.00 Modify | 0.3718 | 0.3718 | 0.3718 | 0.0 | 0.26 Other | | 0.05556 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222996.0 ave 222996 max 222996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222996 Ave neighs/atom = 55.749000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47227322168, Press = -0.227836919990927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13154.579 -13154.579 -13294.888 -13294.888 271.43827 271.43827 67335.663 67335.663 -654.49049 -654.49049 100000 -13150.654 -13150.654 -13294.131 -13294.131 277.56694 277.56694 67311.559 67311.559 -284.0041 -284.0041 Loop time of 118.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.049 hours/ns, 8.405 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 | 118.57 | 118.57 | 118.57 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 0.04 Output | 0.00010288 | 0.00010288 | 0.00010288 | 0.0 | 0.00 Modify | 0.31245 | 0.31245 | 0.31245 | 0.0 | 0.26 Other | | 0.04523 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222790.0 ave 222790 max 222790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222790 Ave neighs/atom = 55.697500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489818118411, Press = -0.0937551674458437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13150.654 -13150.654 -13294.131 -13294.131 277.56694 277.56694 67311.559 67311.559 -284.0041 -284.0041 101000 -13152.835 -13152.835 -13293.411 -13293.411 271.95308 271.95308 67287.59 67287.59 -68.076435 -68.076435 Loop time of 123.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.210 hours/ns, 8.120 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 | 122.73 | 122.73 | 122.73 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051613 | 0.051613 | 0.051613 | 0.0 | 0.04 Output | 0.0001031 | 0.0001031 | 0.0001031 | 0.0 | 0.00 Modify | 0.32402 | 0.32402 | 0.32402 | 0.0 | 0.26 Other | | 0.04702 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694.00 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222780.0 ave 222780 max 222780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222780 Ave neighs/atom = 55.695000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487173758205, Press = -0.0382606876415204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13152.835 -13152.835 -13293.411 -13293.411 271.95308 271.95308 67287.59 67287.59 -68.076435 -68.076435 102000 -13156.963 -13156.963 -13297.331 -13297.331 271.55102 271.55102 67219.272 67219.272 386.97413 386.97413 Loop time of 115.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.217 hours/ns, 8.622 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 | 115.58 | 115.58 | 115.58 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048504 | 0.048504 | 0.048504 | 0.0 | 0.04 Output | 0.00010557 | 0.00010557 | 0.00010557 | 0.0 | 0.00 Modify | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.26 Other | | 0.04457 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698.00 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223234.0 ave 223234 max 223234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223234 Ave neighs/atom = 55.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492299309081, Press = -0.106446224218581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13156.963 -13156.963 -13297.331 -13297.331 271.55102 271.55102 67219.272 67219.272 386.97413 386.97413 103000 -13153.021 -13153.021 -13296.281 -13296.281 277.14698 277.14698 67179.159 67179.159 1003.5096 1003.5096 Loop time of 143.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 39.993 hours/ns, 6.946 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 | 143.47 | 143.47 | 143.47 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062118 | 0.062118 | 0.062118 | 0.0 | 0.04 Output | 9.9566e-05 | 9.9566e-05 | 9.9566e-05 | 0.0 | 0.00 Modify | 0.38162 | 0.38162 | 0.38162 | 0.0 | 0.27 Other | | 0.05709 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699.00 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223194.0 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.798500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47647236852, Press = -0.330269133562135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13153.021 -13153.021 -13296.281 -13296.281 277.14698 277.14698 67179.159 67179.159 1003.5096 1003.5096 104000 -13154.903 -13154.903 -13296.661 -13296.661 274.24082 274.24082 67212.882 67212.882 645.55388 645.55388 Loop time of 146.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.676 hours/ns, 6.829 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 | 145.92 | 145.92 | 145.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0639 | 0.0639 | 0.0639 | 0.0 | 0.04 Output | 0.00011196 | 0.00011196 | 0.00011196 | 0.0 | 0.00 Modify | 0.38824 | 0.38824 | 0.38824 | 0.0 | 0.27 Other | | 0.05937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5747.00 ave 5747 max 5747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223360.0 ave 223360 max 223360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223360 Ave neighs/atom = 55.840000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465324666384, Press = -0.595853386402113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13154.903 -13154.903 -13296.661 -13296.661 274.24082 274.24082 67212.882 67212.882 645.55388 645.55388 105000 -13149.54 -13149.54 -13294.007 -13294.007 279.48112 279.48112 67315.645 67315.645 -231.97309 -231.97309 Loop time of 136.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.960 hours/ns, 7.318 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 | 136.17 | 136.17 | 136.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059558 | 0.059558 | 0.059558 | 0.0 | 0.04 Output | 0.00010284 | 0.00010284 | 0.00010284 | 0.0 | 0.00 Modify | 0.36781 | 0.36781 | 0.36781 | 0.0 | 0.27 Other | | 0.05754 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223240.0 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 55.810000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464106294022, Press = -0.448262009084071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13149.54 -13149.54 -13294.007 -13294.007 279.48112 279.48112 67315.645 67315.645 -231.97309 -231.97309 106000 -13154.324 -13154.324 -13295.849 -13295.849 273.7896 273.7896 67313.018 67313.018 -424.78453 -424.78453 Loop time of 124.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.523 hours/ns, 8.046 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 | 123.86 | 123.86 | 123.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052542 | 0.052542 | 0.052542 | 0.0 | 0.04 Output | 0.00010542 | 0.00010542 | 0.00010542 | 0.0 | 0.00 Modify | 0.32716 | 0.32716 | 0.32716 | 0.0 | 0.26 Other | | 0.04783 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707.00 ave 5707 max 5707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222936.0 ave 222936 max 222936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222936 Ave neighs/atom = 55.734000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471351427262, Press = -0.303860872958426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13154.324 -13154.324 -13295.849 -13295.849 273.7896 273.7896 67313.018 67313.018 -424.78453 -424.78453 107000 -13154.681 -13154.681 -13294.237 -13294.237 269.98004 269.98004 67339.31 67339.31 -637.01455 -637.01455 Loop time of 118.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.006 hours/ns, 8.416 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 | 118.42 | 118.42 | 118.42 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050269 | 0.050269 | 0.050269 | 0.0 | 0.04 Output | 0.00010688 | 0.00010688 | 0.00010688 | 0.0 | 0.00 Modify | 0.31154 | 0.31154 | 0.31154 | 0.0 | 0.26 Other | | 0.04533 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730.00 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222668.0 ave 222668 max 222668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222668 Ave neighs/atom = 55.667000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467474395338, Press = -0.182450728068596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13154.681 -13154.681 -13294.237 -13294.237 269.98004 269.98004 67339.31 67339.31 -637.01455 -637.01455 108000 -13156.464 -13156.464 -13297.813 -13297.813 273.44925 273.44925 67316.656 67316.656 -584.9952 -584.9952 Loop time of 119.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.236 hours/ns, 8.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.24 | 119.24 | 119.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050527 | 0.050527 | 0.050527 | 0.0 | 0.04 Output | 0.00010345 | 0.00010345 | 0.00010345 | 0.0 | 0.00 Modify | 0.31598 | 0.31598 | 0.31598 | 0.0 | 0.26 Other | | 0.04627 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222872.0 ave 222872 max 222872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222872 Ave neighs/atom = 55.718000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447433901309, Press = 0.0164467047863499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13156.464 -13156.464 -13297.813 -13297.813 273.44925 273.44925 67316.656 67316.656 -584.9952 -584.9952 109000 -13151.544 -13151.544 -13294.779 -13294.779 277.09707 277.09707 67305.677 67305.677 -315.41879 -315.41879 Loop time of 117.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.508 hours/ns, 8.545 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 | 116.63 | 116.63 | 116.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049932 | 0.049932 | 0.049932 | 0.0 | 0.04 Output | 0.0001066 | 0.0001066 | 0.0001066 | 0.0 | 0.00 Modify | 0.30776 | 0.30776 | 0.30776 | 0.0 | 0.26 Other | | 0.04546 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738.00 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222700.0 ave 222700 max 222700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222700 Ave neighs/atom = 55.675000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441786442577, Press = 0.131217429302949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13151.544 -13151.544 -13294.779 -13294.779 277.09707 277.09707 67305.677 67305.677 -315.41879 -315.41879 110000 -13150.388 -13150.388 -13294.027 -13294.027 277.87899 277.87899 67250.907 67250.907 355.92718 355.92718 Loop time of 123.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.333 hours/ns, 8.091 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 | 123.17 | 123.17 | 123.17 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.04 Output | 0.00011078 | 0.00011078 | 0.00011078 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.26 Other | | 0.0475 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705.00 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223156.0 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 55.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443292042072, Press = 0.122292496165333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13150.388 -13150.388 -13294.027 -13294.027 277.87899 277.87899 67250.907 67250.907 355.92718 355.92718 111000 -13155.759 -13155.759 -13297.885 -13297.885 274.95226 274.95226 67186.196 67186.196 797.7994 797.7994 Loop time of 118.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.008 hours/ns, 8.415 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 | 118.42 | 118.42 | 118.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051213 | 0.051213 | 0.051213 | 0.0 | 0.04 Output | 0.0001069 | 0.0001069 | 0.0001069 | 0.0 | 0.00 Modify | 0.31427 | 0.31427 | 0.31427 | 0.0 | 0.26 Other | | 0.04676 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740.00 ave 5740 max 5740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223262.0 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.815500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461742003767, Press = -0.0882034782179259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13155.759 -13155.759 -13297.885 -13297.885 274.95226 274.95226 67186.196 67186.196 797.7994 797.7994 112000 -13155.267 -13155.267 -13293.309 -13293.309 267.05142 267.05142 67192.86 67192.86 937.77456 937.77456 Loop time of 126.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.224 hours/ns, 7.886 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 | 126.37 | 126.37 | 126.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053617 | 0.053617 | 0.053617 | 0.0 | 0.04 Output | 0.00010692 | 0.00010692 | 0.00010692 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 0.26 Other | | 0.04889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717.00 ave 5717 max 5717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223190.0 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 55.797500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459664444678, Press = -0.290806033074609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13155.267 -13155.267 -13293.309 -13293.309 267.05142 267.05142 67192.86 67192.86 937.77456 937.77456 113000 -13155.495 -13155.495 -13295.727 -13295.727 271.28907 271.28907 67244.261 67244.261 300.35858 300.35858 Loop time of 124.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.451 hours/ns, 8.063 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 | 123.59 | 123.59 | 123.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052938 | 0.052938 | 0.052938 | 0.0 | 0.04 Output | 0.00010245 | 0.00010245 | 0.00010245 | 0.0 | 0.00 Modify | 0.32831 | 0.32831 | 0.32831 | 0.0 | 0.26 Other | | 0.04837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760.0 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 55.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454845442944, Press = -0.397719422343092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13155.495 -13155.495 -13295.727 -13295.727 271.28907 271.28907 67244.261 67244.261 300.35858 300.35858 114000 -13154.592 -13154.592 -13294.856 -13294.856 271.35197 271.35197 67289.255 67289.255 -146.54436 -146.54436 Loop time of 119.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.102 hours/ns, 8.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.76 | 118.76 | 118.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050511 | 0.050511 | 0.050511 | 0.0 | 0.04 Output | 0.00010458 | 0.00010458 | 0.00010458 | 0.0 | 0.00 Modify | 0.31399 | 0.31399 | 0.31399 | 0.0 | 0.26 Other | | 0.04587 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698.00 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223212.0 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 55.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443846685147, Press = -0.39953487252801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13154.592 -13154.592 -13294.856 -13294.856 271.35197 271.35197 67289.255 67289.255 -146.54436 -146.54436 115000 -13155.042 -13155.042 -13295.321 -13295.321 271.37827 271.37827 67315.27 67315.27 -419.44927 -419.44927 Loop time of 125.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.821 hours/ns, 7.977 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 | 124.92 | 124.92 | 124.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052693 | 0.052693 | 0.052693 | 0.0 | 0.04 Output | 0.00024416 | 0.00024416 | 0.00024416 | 0.0 | 0.00 Modify | 0.32982 | 0.32982 | 0.32982 | 0.0 | 0.26 Other | | 0.04807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682.00 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223138.0 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 55.784500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442493260749, Press = -0.265022301293641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13155.042 -13155.042 -13295.321 -13295.321 271.37827 271.37827 67315.27 67315.27 -419.44927 -419.44927 116000 -13150.176 -13150.176 -13292.506 -13292.506 275.34803 275.34803 67320.336 67320.336 -302.58166 -302.58166 Loop time of 119.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.285 hours/ns, 8.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.41 | 119.41 | 119.41 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05084 | 0.05084 | 0.05084 | 0.0 | 0.04 Output | 0.00010452 | 0.00010452 | 0.00010452 | 0.0 | 0.00 Modify | 0.31636 | 0.31636 | 0.31636 | 0.0 | 0.26 Other | | 0.04692 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699.00 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222742.0 ave 222742 max 222742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222742 Ave neighs/atom = 55.685500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442389305562, Press = -0.163287247562017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13150.176 -13150.176 -13292.506 -13292.506 275.34803 275.34803 67320.336 67320.336 -302.58166 -302.58166 117000 -13154.666 -13154.666 -13295.165 -13295.165 271.80643 271.80643 67291.364 67291.364 -167.78053 -167.78053 Loop time of 119.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.129 hours/ns, 8.385 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 | 118.85 | 118.85 | 118.85 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050274 | 0.050274 | 0.050274 | 0.0 | 0.04 Output | 0.00010615 | 0.00010615 | 0.00010615 | 0.0 | 0.00 Modify | 0.31449 | 0.31449 | 0.31449 | 0.0 | 0.26 Other | | 0.04594 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223062.0 ave 223062 max 223062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223062 Ave neighs/atom = 55.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444876860243, Press = -0.206262016932005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13154.666 -13154.666 -13295.165 -13295.165 271.80643 271.80643 67291.364 67291.364 -167.78053 -167.78053 118000 -13152.495 -13152.495 -13295.58 -13295.58 276.80781 276.80781 67305.354 67305.354 -272.23747 -272.23747 Loop time of 127.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.339 hours/ns, 7.860 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 | 126.78 | 126.78 | 126.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054731 | 0.054731 | 0.054731 | 0.0 | 0.04 Output | 0.00010617 | 0.00010617 | 0.00010617 | 0.0 | 0.00 Modify | 0.33771 | 0.33771 | 0.33771 | 0.0 | 0.27 Other | | 0.04989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223086.0 ave 223086 max 223086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223086 Ave neighs/atom = 55.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460786591528, Press = -0.242744869855056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13152.495 -13152.495 -13295.58 -13295.58 276.80781 276.80781 67305.354 67305.354 -272.23747 -272.23747 119000 -13155.283 -13155.283 -13298.388 -13298.388 276.84687 276.84687 67359.343 67359.343 -986.33166 -986.33166 Loop time of 121.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.650 hours/ns, 8.255 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 | 120.72 | 120.72 | 120.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051038 | 0.051038 | 0.051038 | 0.0 | 0.04 Output | 0.00010424 | 0.00010424 | 0.00010424 | 0.0 | 0.00 Modify | 0.31951 | 0.31951 | 0.31951 | 0.0 | 0.26 Other | | 0.04643 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675.00 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223098.0 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 55.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460842311243, Press = -0.240861048936821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13155.283 -13155.283 -13298.388 -13298.388 276.84687 276.84687 67359.343 67359.343 -986.33166 -986.33166 120000 -13150.416 -13150.416 -13292.231 -13292.231 274.3506 274.3506 67397.534 67397.534 -1082.459 -1082.459 Loop time of 117.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.661 hours/ns, 8.505 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 | 117.18 | 117.18 | 117.18 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049483 | 0.049483 | 0.049483 | 0.0 | 0.04 Output | 0.00010616 | 0.00010616 | 0.00010616 | 0.0 | 0.00 Modify | 0.30918 | 0.30918 | 0.30918 | 0.0 | 0.26 Other | | 0.04514 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660.00 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222524.0 ave 222524 max 222524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222524 Ave neighs/atom = 55.631000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474513909768, Press = -0.0986193283198207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13150.416 -13150.416 -13292.231 -13292.231 274.3506 274.3506 67397.534 67397.534 -1082.459 -1082.459 121000 -13157.458 -13157.458 -13297.664 -13297.664 271.23798 271.23798 67313.368 67313.368 -503.47389 -503.47389 Loop time of 118.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.873 hours/ns, 8.450 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 | 117.94 | 117.94 | 117.94 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050076 | 0.050076 | 0.050076 | 0.0 | 0.04 Output | 0.00010528 | 0.00010528 | 0.00010528 | 0.0 | 0.00 Modify | 0.31081 | 0.31081 | 0.31081 | 0.0 | 0.26 Other | | 0.04529 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687.00 ave 5687 max 5687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222876.0 ave 222876 max 222876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222876 Ave neighs/atom = 55.719000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474224855838, Press = 0.134661678736269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13157.458 -13157.458 -13297.664 -13297.664 271.23798 271.23798 67313.368 67313.368 -503.47389 -503.47389 122000 -13154.31 -13154.31 -13293.713 -13293.713 269.68497 269.68497 67260.516 67260.516 212.3301 212.3301 Loop time of 115.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.025 hours/ns, 8.674 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 | 114.89 | 114.89 | 114.89 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 0.04 Output | 0.00010606 | 0.00010606 | 0.00010606 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 0.26 Other | | 0.04422 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689.00 ave 5689 max 5689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222666.0 ave 222666 max 222666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222666 Ave neighs/atom = 55.666500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478857436782, Press = -0.0013560211608742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13154.31 -13154.31 -13293.713 -13293.713 269.68497 269.68497 67260.516 67260.516 212.3301 212.3301 123000 -13152.782 -13152.782 -13295.73 -13295.73 276.54252 276.54252 67268.849 67268.849 52.121653 52.121653 Loop time of 131.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.466 hours/ns, 7.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.82 | 130.82 | 130.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05694 | 0.05694 | 0.05694 | 0.0 | 0.04 Output | 0.00037365 | 0.00037365 | 0.00037365 | 0.0 | 0.00 Modify | 0.34945 | 0.34945 | 0.34945 | 0.0 | 0.27 Other | | 0.05183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713.00 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223118.0 ave 223118 max 223118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223118 Ave neighs/atom = 55.779500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481027653521, Press = -0.0554456410661146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13152.782 -13152.782 -13295.73 -13295.73 276.54252 276.54252 67268.849 67268.849 52.121653 52.121653 124000 -13154.211 -13154.211 -13297.197 -13297.197 276.61544 276.61544 67262.561 67262.561 24.211669 24.211669 Loop time of 132.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.862 hours/ns, 7.536 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 | 132.25 | 132.25 | 132.25 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055919 | 0.055919 | 0.055919 | 0.0 | 0.04 Output | 0.00010509 | 0.00010509 | 0.00010509 | 0.0 | 0.00 Modify | 0.34966 | 0.34966 | 0.34966 | 0.0 | 0.26 Other | | 0.0505 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222932.0 ave 222932 max 222932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222932 Ave neighs/atom = 55.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491961774392, Press = -0.152439699068424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13154.211 -13154.211 -13297.197 -13297.197 276.61544 276.61544 67262.561 67262.561 24.211669 24.211669 125000 -13155.587 -13155.587 -13295.064 -13295.064 269.8287 269.8287 67245.86 67245.86 244.46855 244.46855 Loop time of 123.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.245 hours/ns, 8.111 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 | 122.85 | 122.85 | 122.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052798 | 0.052798 | 0.052798 | 0.0 | 0.04 Output | 0.00010646 | 0.00010646 | 0.00010646 | 0.0 | 0.00 Modify | 0.32669 | 0.32669 | 0.32669 | 0.0 | 0.26 Other | | 0.04844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731.00 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223060.0 ave 223060 max 223060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223060 Ave neighs/atom = 55.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497102577523, Press = -0.157350196399266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13155.587 -13155.587 -13295.064 -13295.064 269.8287 269.8287 67245.86 67245.86 244.46855 244.46855 126000 -13157.873 -13157.873 -13298.015 -13298.015 271.11423 271.11423 67216.504 67216.504 502.6453 502.6453 Loop time of 114.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.672 hours/ns, 8.771 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 | 113.63 | 113.63 | 113.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047773 | 0.047773 | 0.047773 | 0.0 | 0.04 Output | 0.00010505 | 0.00010505 | 0.00010505 | 0.0 | 0.00 Modify | 0.29829 | 0.29829 | 0.29829 | 0.0 | 0.26 Other | | 0.04304 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731.00 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223216.0 ave 223216 max 223216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223216 Ave neighs/atom = 55.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501332805463, Press = -0.290032561812462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13157.873 -13157.873 -13298.015 -13298.015 271.11423 271.11423 67216.504 67216.504 502.6453 502.6453 127000 -13154.246 -13154.246 -13293.399 -13293.399 269.20013 269.20013 67282.961 67282.961 22.77464 22.77464 Loop time of 120.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.394 hours/ns, 8.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.8 | 119.8 | 119.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 0.04 Output | 0.00011947 | 0.00011947 | 0.00011947 | 0.0 | 0.00 Modify | 0.31611 | 0.31611 | 0.31611 | 0.0 | 0.26 Other | | 0.04634 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222996.0 ave 222996 max 222996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222996 Ave neighs/atom = 55.749000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486090070935, Press = -0.42599893059261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13154.246 -13154.246 -13293.399 -13293.399 269.20013 269.20013 67282.961 67282.961 22.77464 22.77464 128000 -13157.654 -13157.654 -13294.121 -13294.121 264.00357 264.00357 67332.19 67332.19 -693.14722 -693.14722 Loop time of 151.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.976 hours/ns, 6.618 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 | 150.58 | 150.58 | 150.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065533 | 0.065533 | 0.065533 | 0.0 | 0.04 Output | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.00 Modify | 0.40357 | 0.40357 | 0.40357 | 0.0 | 0.27 Other | | 0.06143 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223070.0 ave 223070 max 223070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223070 Ave neighs/atom = 55.767500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479955740593, Press = -0.432825417623926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13157.654 -13157.654 -13294.121 -13294.121 264.00357 264.00357 67332.19 67332.19 -693.14722 -693.14722 129000 -13155.869 -13155.869 -13296.973 -13296.973 272.97544 272.97544 67361.631 67361.631 -975.81003 -975.81003 Loop time of 152.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.350 hours/ns, 6.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.92 | 151.92 | 151.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065457 | 0.065457 | 0.065457 | 0.0 | 0.04 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.40926 | 0.40926 | 0.40926 | 0.0 | 0.27 Other | | 0.06344 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223134.0 ave 223134 max 223134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223134 Ave neighs/atom = 55.783500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459632144557, Press = -0.238335652325374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13155.869 -13155.869 -13296.973 -13296.973 272.97544 272.97544 67361.631 67361.631 -975.81003 -975.81003 130000 -13154.405 -13154.405 -13296.605 -13296.605 275.09574 275.09574 67322.331 67322.331 -590.22485 -590.22485 Loop time of 142.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.457 hours/ns, 7.040 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 | 141.54 | 141.54 | 141.54 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061162 | 0.061162 | 0.061162 | 0.0 | 0.04 Output | 9.6539e-05 | 9.6539e-05 | 9.6539e-05 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 0.27 Other | | 0.05902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700.00 ave 5700 max 5700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222548.0 ave 222548 max 222548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222548 Ave neighs/atom = 55.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459655694731, Press = -0.130885126338059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13154.405 -13154.405 -13296.605 -13296.605 275.09574 275.09574 67322.331 67322.331 -590.22485 -590.22485 131000 -13149.329 -13149.329 -13293.456 -13293.456 278.82419 278.82419 67319.761 67319.761 -365.79065 -365.79065 Loop time of 140.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.152 hours/ns, 7.095 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 | 140.46 | 140.46 | 140.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05979 | 0.05979 | 0.05979 | 0.0 | 0.04 Output | 0.0002322 | 0.0002322 | 0.0002322 | 0.0 | 0.00 Modify | 0.37297 | 0.37297 | 0.37297 | 0.0 | 0.26 Other | | 0.05405 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684.00 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222784.0 ave 222784 max 222784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222784 Ave neighs/atom = 55.696000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465328167944, Press = -0.148752924011579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13149.329 -13149.329 -13293.456 -13293.456 278.82419 278.82419 67319.761 67319.761 -365.79065 -365.79065 132000 -13156.277 -13156.277 -13299.175 -13299.175 276.44712 276.44712 67292.279 67292.279 -380.31347 -380.31347 Loop time of 119.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.306 hours/ns, 8.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.48 | 119.48 | 119.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050911 | 0.050911 | 0.050911 | 0.0 | 0.04 Output | 0.00010035 | 0.00010035 | 0.00010035 | 0.0 | 0.00 Modify | 0.31827 | 0.31827 | 0.31827 | 0.0 | 0.27 Other | | 0.04752 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681.00 ave 5681 max 5681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223226.0 ave 223226 max 223226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223226 Ave neighs/atom = 55.806500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471499979638, Press = -0.0790059716277103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13156.277 -13156.277 -13299.175 -13299.175 276.44712 276.44712 67292.279 67292.279 -380.31347 -380.31347 133000 -13151.236 -13151.236 -13291.588 -13291.588 271.5204 271.5204 67263.444 67263.444 285.64117 285.64117 Loop time of 118.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.884 hours/ns, 8.447 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 | 117.98 | 117.98 | 117.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049787 | 0.049787 | 0.049787 | 0.0 | 0.04 Output | 0.00023674 | 0.00023674 | 0.00023674 | 0.0 | 0.00 Modify | 0.31209 | 0.31209 | 0.31209 | 0.0 | 0.26 Other | | 0.04587 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718.00 ave 5718 max 5718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222902.0 ave 222902 max 222902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222902 Ave neighs/atom = 55.725500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479270525729, Press = -0.00870699149504195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13151.236 -13151.236 -13291.588 -13291.588 271.5204 271.5204 67263.444 67263.444 285.64117 285.64117 134000 -13154.218 -13154.218 -13295.708 -13295.708 273.72088 273.72088 67219.064 67219.064 646.21932 646.21932 Loop time of 118.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.038 hours/ns, 8.408 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 | 118.53 | 118.53 | 118.53 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049855 | 0.049855 | 0.049855 | 0.0 | 0.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 0.26 Other | | 0.04585 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713.00 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223410.0 ave 223410 max 223410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223410 Ave neighs/atom = 55.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478451187457, Press = -0.0883925159433191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13154.218 -13154.218 -13295.708 -13295.708 273.72088 273.72088 67219.064 67219.064 646.21932 646.21932 135000 -13154.678 -13154.678 -13295.516 -13295.516 272.45941 272.45941 67156.973 67156.973 1262.0922 1262.0922 Loop time of 126.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.219 hours/ns, 7.887 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 | 126.35 | 126.35 | 126.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05349 | 0.05349 | 0.05349 | 0.0 | 0.04 Output | 9.7505e-05 | 9.7505e-05 | 9.7505e-05 | 0.0 | 0.00 Modify | 0.33579 | 0.33579 | 0.33579 | 0.0 | 0.26 Other | | 0.05065 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223126.0 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 55.781500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472652821046, Press = -0.255493769373249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13154.678 -13154.678 -13295.516 -13295.516 272.45941 272.45941 67156.973 67156.973 1262.0922 1262.0922 136000 -13154.777 -13154.777 -13295.737 -13295.737 272.696 272.696 67218.935 67218.935 540.01398 540.01398 Loop time of 136.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.902 hours/ns, 7.329 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 | 135.97 | 135.97 | 135.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058587 | 0.058587 | 0.058587 | 0.0 | 0.04 Output | 0.00025887 | 0.00025887 | 0.00025887 | 0.0 | 0.00 Modify | 0.36166 | 0.36166 | 0.36166 | 0.0 | 0.27 Other | | 0.05408 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223426.0 ave 223426 max 223426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223426 Ave neighs/atom = 55.856500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480579770487, Press = -0.456180578289768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13154.777 -13154.777 -13295.737 -13295.737 272.696 272.696 67218.935 67218.935 540.01398 540.01398 137000 -13153.535 -13153.535 -13295.56 -13295.56 274.75737 274.75737 67293.125 67293.125 -121.35859 -121.35859 Loop time of 116.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.459 hours/ns, 8.558 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 | 116.45 | 116.45 | 116.45 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049371 | 0.049371 | 0.049371 | 0.0 | 0.04 Output | 9.7444e-05 | 9.7444e-05 | 9.7444e-05 | 0.0 | 0.00 Modify | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.26 Other | | 0.04505 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708.00 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223194.0 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.798500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471129049585, Press = -0.318708329689932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13153.535 -13153.535 -13295.56 -13295.56 274.75737 274.75737 67293.125 67293.125 -121.35859 -121.35859 138000 -13157.746 -13157.746 -13297.81 -13297.81 270.96277 270.96277 67286.013 67286.013 -279.49259 -279.49259 Loop time of 144.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.079 hours/ns, 6.931 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 | 143.79 | 143.79 | 143.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061319 | 0.061319 | 0.061319 | 0.0 | 0.04 Output | 0.00010525 | 0.00010525 | 0.00010525 | 0.0 | 0.00 Modify | 0.38163 | 0.38163 | 0.38163 | 0.0 | 0.26 Other | | 0.05654 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223004.0 ave 223004 max 223004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223004 Ave neighs/atom = 55.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459730961567, Press = -0.209184342368395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13157.746 -13157.746 -13297.81 -13297.81 270.96277 270.96277 67286.013 67286.013 -279.49259 -279.49259 139000 -13154.307 -13154.307 -13296.277 -13296.277 274.6515 274.6515 67312.153 67312.153 -412.28814 -412.28814 Loop time of 129.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.974 hours/ns, 7.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.06 | 129.06 | 129.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054269 | 0.054269 | 0.054269 | 0.0 | 0.04 Output | 9.8634e-05 | 9.8634e-05 | 9.8634e-05 | 0.0 | 0.00 Modify | 0.34124 | 0.34124 | 0.34124 | 0.0 | 0.26 Other | | 0.04978 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684.00 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222686.0 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 55.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455996371972, Press = -0.14832319591737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13154.307 -13154.307 -13296.277 -13296.277 274.6515 274.6515 67312.153 67312.153 -412.28814 -412.28814 140000 -13155.688 -13155.688 -13294.24 -13294.24 268.03799 268.03799 67316.424 67316.424 -427.29992 -427.29992 Loop time of 122.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.072 hours/ns, 8.153 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 | 122.24 | 122.24 | 122.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051543 | 0.051543 | 0.051543 | 0.0 | 0.04 Output | 9.9956e-05 | 9.9956e-05 | 9.9956e-05 | 0.0 | 0.00 Modify | 0.32306 | 0.32306 | 0.32306 | 0.0 | 0.26 Other | | 0.04686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222952.0 ave 222952 max 222952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222952 Ave neighs/atom = 55.738000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455818982755, Press = -0.102922208811018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13155.688 -13155.688 -13294.24 -13294.24 268.03799 268.03799 67316.424 67316.424 -427.29992 -427.29992 141000 -13152.505 -13152.505 -13294.416 -13294.416 274.53713 274.53713 67331.157 67331.157 -557.72213 -557.72213 Loop time of 122.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.974 hours/ns, 8.176 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 | 121.88 | 121.88 | 121.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051968 | 0.051968 | 0.051968 | 0.0 | 0.04 Output | 9.9882e-05 | 9.9882e-05 | 9.9882e-05 | 0.0 | 0.00 Modify | 0.32397 | 0.32397 | 0.32397 | 0.0 | 0.26 Other | | 0.04842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222822.0 ave 222822 max 222822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222822 Ave neighs/atom = 55.705500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452463148782, Press = -0.0376623580968902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13152.505 -13152.505 -13294.416 -13294.416 274.53713 274.53713 67331.157 67331.157 -557.72213 -557.72213 142000 -13157.743 -13157.743 -13300.451 -13300.451 276.07927 276.07927 67282.689 67282.689 -386.89605 -386.89605 Loop time of 182.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.592 hours/ns, 5.491 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 | 181.5 | 181.5 | 181.5 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077119 | 0.077119 | 0.077119 | 0.0 | 0.04 Output | 0.0001881 | 0.0001881 | 0.0001881 | 0.0 | 0.00 Modify | 0.47988 | 0.47988 | 0.47988 | 0.0 | 0.26 Other | | 0.06945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698.00 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222874.0 ave 222874 max 222874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222874 Ave neighs/atom = 55.718500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43792714441, Press = 0.0327892983891239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13157.743 -13157.743 -13300.451 -13300.451 276.07927 276.07927 67282.689 67282.689 -386.89605 -386.89605 143000 -13150.752 -13150.752 -13292.756 -13292.756 274.71674 274.71674 67250.821 67250.821 341.76731 341.76731 Loop time of 218.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.689 hours/ns, 4.577 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 | 217.75 | 217.75 | 217.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090193 | 0.090193 | 0.090193 | 0.0 | 0.04 Output | 0.00035335 | 0.00035335 | 0.00035335 | 0.0 | 0.00 Modify | 0.56387 | 0.56387 | 0.56387 | 0.0 | 0.26 Other | | 0.07757 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222626.0 ave 222626 max 222626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222626 Ave neighs/atom = 55.656500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438252877039, Press = 0.045400229061332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13150.752 -13150.752 -13292.756 -13292.756 274.71674 274.71674 67250.821 67250.821 341.76731 341.76731 144000 -13157.416 -13157.416 -13298.115 -13298.115 272.1919 272.1919 67176.842 67176.842 856.02949 856.02949 Loop time of 222.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.679 hours/ns, 4.504 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 | 221.3 | 221.3 | 221.3 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093031 | 0.093031 | 0.093031 | 0.0 | 0.04 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.57502 | 0.57502 | 0.57502 | 0.0 | 0.26 Other | | 0.07929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223162.0 ave 223162 max 223162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223162 Ave neighs/atom = 55.790500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437677611137, Press = -0.0708798225892612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13157.416 -13157.416 -13298.115 -13298.115 272.1919 272.1919 67176.842 67176.842 856.02949 856.02949 145000 -13154.635 -13154.635 -13296.971 -13296.971 275.35953 275.35953 67174.576 67174.576 898.96172 898.96172 Loop time of 187.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.144 hours/ns, 5.327 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 | 187.07 | 187.07 | 187.07 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079692 | 0.079692 | 0.079692 | 0.0 | 0.04 Output | 0.0001114 | 0.0001114 | 0.0001114 | 0.0 | 0.00 Modify | 0.49322 | 0.49322 | 0.49322 | 0.0 | 0.26 Other | | 0.07155 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729.00 ave 5729 max 5729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223262.0 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.815500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420862984638, Press = -0.197766964691535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13154.635 -13154.635 -13296.971 -13296.971 275.35953 275.35953 67174.576 67174.576 898.96172 898.96172 146000 -13158.061 -13158.061 -13293.802 -13293.802 262.60118 262.60118 67212.338 67212.338 607.74687 607.74687 Loop time of 201.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.084 hours/ns, 4.953 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 | 201.19 | 201.19 | 201.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086494 | 0.086494 | 0.086494 | 0.0 | 0.04 Output | 0.00038858 | 0.00038858 | 0.00038858 | 0.0 | 0.00 Modify | 0.5416 | 0.5416 | 0.5416 | 0.0 | 0.27 Other | | 0.08073 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223392.0 ave 223392 max 223392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223392 Ave neighs/atom = 55.848000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415365540844, Press = -0.30227589267404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13158.061 -13158.061 -13293.802 -13293.802 262.60118 262.60118 67212.338 67212.338 607.74687 607.74687 147000 -13147.523 -13147.523 -13293.575 -13293.575 282.54663 282.54663 67317.213 67317.213 -249.06265 -249.06265 Loop time of 169.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.968 hours/ns, 5.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.5 | 168.5 | 168.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07234 | 0.07234 | 0.07234 | 0.0 | 0.04 Output | 0.00018208 | 0.00018208 | 0.00018208 | 0.0 | 0.00 Modify | 0.44853 | 0.44853 | 0.44853 | 0.0 | 0.27 Other | | 0.06728 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223650.0 ave 223650 max 223650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223650 Ave neighs/atom = 55.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421663343499, Press = -0.307154330608684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13147.523 -13147.523 -13293.575 -13293.575 282.54663 282.54663 67317.213 67317.213 -249.06265 -249.06265 148000 -13155.37 -13155.37 -13294.478 -13294.478 269.11399 269.11399 67324.016 67324.016 -567.88808 -567.88808 Loop time of 204.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.771 hours/ns, 4.893 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 | 203.68 | 203.68 | 203.68 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08604 | 0.08604 | 0.08604 | 0.0 | 0.04 Output | 0.00018557 | 0.00018557 | 0.00018557 | 0.0 | 0.00 Modify | 0.53512 | 0.53512 | 0.53512 | 0.0 | 0.26 Other | | 0.07627 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223078.0 ave 223078 max 223078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223078 Ave neighs/atom = 55.769500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427774877566, Press = -0.187876433125163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13155.37 -13155.37 -13294.478 -13294.478 269.11399 269.11399 67324.016 67324.016 -567.88808 -567.88808 149000 -13148.587 -13148.587 -13294.953 -13294.953 283.15425 283.15425 67332.029 67332.029 -495.23933 -495.23933 Loop time of 179.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.945 hours/ns, 5.562 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 | 179.19 | 179.19 | 179.19 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075374 | 0.075374 | 0.075374 | 0.0 | 0.04 Output | 0.00018178 | 0.00018178 | 0.00018178 | 0.0 | 0.00 Modify | 0.47001 | 0.47001 | 0.47001 | 0.0 | 0.26 Other | | 0.06832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730.00 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223054.0 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 55.763500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433434004556, Press = -0.0835339683692796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13148.587 -13148.587 -13294.953 -13294.953 283.15425 283.15425 67332.029 67332.029 -495.23933 -495.23933 150000 -13155.689 -13155.689 -13298.266 -13298.266 275.8256 275.8256 67279.507 67279.507 -146.90765 -146.90765 Loop time of 171.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.539 hours/ns, 5.843 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 | 170.54 | 170.54 | 170.54 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 0.04 Output | 0.0001945 | 0.0001945 | 0.0001945 | 0.0 | 0.00 Modify | 0.45692 | 0.45692 | 0.45692 | 0.0 | 0.27 Other | | 0.06946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681.00 ave 5681 max 5681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222708.0 ave 222708 max 222708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222708 Ave neighs/atom = 55.677000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439653930269, Press = -0.0454367016801781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13155.689 -13155.689 -13298.266 -13298.266 275.8256 275.8256 67279.507 67279.507 -146.90765 -146.90765 151000 -13153.079 -13153.079 -13296.376 -13296.376 277.21815 277.21815 67277.916 67277.916 -46.654001 -46.654001 Loop time of 175.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.813 hours/ns, 5.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.12 | 175.12 | 175.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074506 | 0.074506 | 0.074506 | 0.0 | 0.04 Output | 0.00039379 | 0.00039379 | 0.00039379 | 0.0 | 0.00 Modify | 0.46459 | 0.46459 | 0.46459 | 0.0 | 0.26 Other | | 0.06906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721.00 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222908.0 ave 222908 max 222908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222908 Ave neighs/atom = 55.727000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442513606176, Press = -0.0753655049739238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13153.079 -13153.079 -13296.376 -13296.376 277.21815 277.21815 67277.916 67277.916 -46.654001 -46.654001 152000 -13158.929 -13158.929 -13296.885 -13296.885 266.88509 266.88509 67243.108 67243.108 226.31864 226.31864 Loop time of 137.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.328 hours/ns, 7.247 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 | 137.49 | 137.49 | 137.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060532 | 0.060532 | 0.060532 | 0.0 | 0.04 Output | 0.00023883 | 0.00023883 | 0.00023883 | 0.0 | 0.00 Modify | 0.373 | 0.373 | 0.373 | 0.0 | 0.27 Other | | 0.05735 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678.00 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223148.0 ave 223148 max 223148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223148 Ave neighs/atom = 55.787000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430355512778, Press = -0.0896855627556347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13158.929 -13158.929 -13296.885 -13296.885 266.88509 266.88509 67243.108 67243.108 226.31864 226.31864 153000 -13156.523 -13156.523 -13295.314 -13295.314 268.50087 268.50087 67237.197 67237.197 389.73136 389.73136 Loop time of 117.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.689 hours/ns, 8.498 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 | 117.27 | 117.27 | 117.27 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 0.04 Output | 0.00022174 | 0.00022174 | 0.00022174 | 0.0 | 0.00 Modify | 0.31053 | 0.31053 | 0.31053 | 0.0 | 0.26 Other | | 0.04559 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713.00 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223036.0 ave 223036 max 223036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223036 Ave neighs/atom = 55.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429976286675, Press = -0.153283329572498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13156.523 -13156.523 -13295.314 -13295.314 268.50087 268.50087 67237.197 67237.197 389.73136 389.73136 154000 -13155.181 -13155.181 -13296.343 -13296.343 273.08718 273.08718 67218.805 67218.805 616.99031 616.99031 Loop time of 129.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.907 hours/ns, 7.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.82 | 128.82 | 128.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055082 | 0.055082 | 0.055082 | 0.0 | 0.04 Output | 9.944e-05 | 9.944e-05 | 9.944e-05 | 0.0 | 0.00 Modify | 0.34205 | 0.34205 | 0.34205 | 0.0 | 0.26 Other | | 0.05118 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699.00 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223272.0 ave 223272 max 223272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223272 Ave neighs/atom = 55.818000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424114496421, Press = -0.197103827638647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13155.181 -13155.181 -13296.343 -13296.343 273.08718 273.08718 67218.805 67218.805 616.99031 616.99031 155000 -13153.805 -13153.805 -13296.521 -13296.521 276.09301 276.09301 67248.565 67248.565 301.69237 301.69237 Loop time of 197.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.962 hours/ns, 5.054 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 | 197.18 | 197.18 | 197.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083399 | 0.083399 | 0.083399 | 0.0 | 0.04 Output | 0.0001824 | 0.0001824 | 0.0001824 | 0.0 | 0.00 Modify | 0.52339 | 0.52339 | 0.52339 | 0.0 | 0.26 Other | | 0.0758 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738.00 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222954.0 ave 222954 max 222954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222954 Ave neighs/atom = 55.738500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431079279438, Press = -0.352400670077989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13153.805 -13153.805 -13296.521 -13296.521 276.09301 276.09301 67248.565 67248.565 301.69237 301.69237 156000 -13149.675 -13149.675 -13293.419 -13293.419 278.08255 278.08255 67320.599 67320.599 -379.03575 -379.03575 Loop time of 178.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.462 hours/ns, 5.616 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 | 177.44 | 177.44 | 177.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076631 | 0.076631 | 0.076631 | 0.0 | 0.04 Output | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.00 Modify | 0.475 | 0.475 | 0.475 | 0.0 | 0.27 Other | | 0.07073 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682.00 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222866.0 ave 222866 max 222866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222866 Ave neighs/atom = 55.716500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431413673016, Press = -0.347311749501671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13149.675 -13149.675 -13293.419 -13293.419 278.08255 278.08255 67320.599 67320.599 -379.03575 -379.03575 157000 -13156.195 -13156.195 -13295.495 -13295.495 269.48537 269.48537 67360.981 67360.981 -943.66884 -943.66884 Loop time of 168.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.838 hours/ns, 5.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.01 | 168.01 | 168.01 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073363 | 0.073363 | 0.073363 | 0.0 | 0.04 Output | 0.00022048 | 0.00022048 | 0.00022048 | 0.0 | 0.00 Modify | 0.45887 | 0.45887 | 0.45887 | 0.0 | 0.27 Other | | 0.07135 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223004.0 ave 223004 max 223004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223004 Ave neighs/atom = 55.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439673519218, Press = -0.321201307134942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13156.195 -13156.195 -13295.495 -13295.495 269.48537 269.48537 67360.981 67360.981 -943.66884 -943.66884 158000 -13151.357 -13151.357 -13293.375 -13293.375 274.74306 274.74306 67443.684 67443.684 -1720.3542 -1720.3542 Loop time of 123.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.263 hours/ns, 8.107 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 | 122.92 | 122.92 | 122.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052711 | 0.052711 | 0.052711 | 0.0 | 0.04 Output | 0.00018967 | 0.00018967 | 0.00018967 | 0.0 | 0.00 Modify | 0.32857 | 0.32857 | 0.32857 | 0.0 | 0.27 Other | | 0.04847 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222884.0 ave 222884 max 222884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222884 Ave neighs/atom = 55.721000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446957072036, Press = -0.0860247222052033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13151.357 -13151.357 -13293.375 -13293.375 274.74306 274.74306 67443.684 67443.684 -1720.3542 -1720.3542 159000 -13156.188 -13156.188 -13296.521 -13296.521 271.48315 271.48315 67318.058 67318.058 -479.63614 -479.63614 Loop time of 134.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.439 hours/ns, 7.420 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 | 134.31 | 134.31 | 134.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058357 | 0.058357 | 0.058357 | 0.0 | 0.04 Output | 9.7857e-05 | 9.7857e-05 | 9.7857e-05 | 0.0 | 0.00 Modify | 0.36158 | 0.36158 | 0.36158 | 0.0 | 0.27 Other | | 0.0536 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726.00 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222674.0 ave 222674 max 222674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222674 Ave neighs/atom = 55.668500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444386026116, Press = 0.0179472749593323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13156.188 -13156.188 -13296.521 -13296.521 271.48315 271.48315 67318.058 67318.058 -479.63614 -479.63614 160000 -13149.333 -13149.333 -13291.54 -13291.54 275.11037 275.11037 67298.749 67298.749 100.64744 100.64744 Loop time of 116.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.332 hours/ns, 8.592 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 | 115.99 | 115.99 | 115.99 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048974 | 0.048974 | 0.048974 | 0.0 | 0.04 Output | 0.00010097 | 0.00010097 | 0.00010097 | 0.0 | 0.00 Modify | 0.30635 | 0.30635 | 0.30635 | 0.0 | 0.26 Other | | 0.04488 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735.00 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222730.0 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 55.682500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449352748483, Press = -0.0479448991271409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13149.333 -13149.333 -13291.54 -13291.54 275.11037 275.11037 67298.749 67298.749 100.64744 100.64744 161000 -13154.993 -13154.993 -13296.607 -13296.607 273.96058 273.96058 67221.672 67221.672 461.50718 461.50718 Loop time of 132.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.917 hours/ns, 7.524 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 | 132.44 | 132.44 | 132.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057428 | 0.057428 | 0.057428 | 0.0 | 0.04 Output | 0.00010054 | 0.00010054 | 0.00010054 | 0.0 | 0.00 Modify | 0.35433 | 0.35433 | 0.35433 | 0.0 | 0.27 Other | | 0.05224 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703.00 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223128.0 ave 223128 max 223128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223128 Ave neighs/atom = 55.782000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454818728436, Press = -0.0693736480290565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13154.993 -13154.993 -13296.607 -13296.607 273.96058 273.96058 67221.672 67221.672 461.50718 461.50718 162000 -13153.62 -13153.62 -13295.825 -13295.825 275.10506 275.10506 67201.481 67201.481 846.47628 846.47628 Loop time of 116.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.288 hours/ns, 8.603 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 | 115.84 | 115.84 | 115.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048552 | 0.048552 | 0.048552 | 0.0 | 0.04 Output | 9.5802e-05 | 9.5802e-05 | 9.5802e-05 | 0.0 | 0.00 Modify | 0.30451 | 0.30451 | 0.30451 | 0.0 | 0.26 Other | | 0.04439 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223212.0 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 55.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458187247214, Press = -0.185967303603626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13153.62 -13153.62 -13295.825 -13295.825 275.10506 275.10506 67201.481 67201.481 846.47628 846.47628 163000 -13153.859 -13153.859 -13293.189 -13293.189 269.54349 269.54349 67159.368 67159.368 1368.0274 1368.0274 Loop time of 122.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.943 hours/ns, 8.184 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 | 121.77 | 121.77 | 121.77 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052088 | 0.052088 | 0.052088 | 0.0 | 0.04 Output | 0.00011203 | 0.00011203 | 0.00011203 | 0.0 | 0.00 Modify | 0.32145 | 0.32145 | 0.32145 | 0.0 | 0.26 Other | | 0.04736 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223184.0 ave 223184 max 223184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223184 Ave neighs/atom = 55.796000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453686240946, Press = -0.389284823375102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13153.859 -13153.859 -13293.189 -13293.189 269.54349 269.54349 67159.368 67159.368 1368.0274 1368.0274 164000 -13152.281 -13152.281 -13296.178 -13296.178 278.37759 278.37759 67270.56 67270.56 29.593294 29.593294 Loop time of 128.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.561 hours/ns, 7.811 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 | 127.58 | 127.58 | 127.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054642 | 0.054642 | 0.054642 | 0.0 | 0.04 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.33879 | 0.33879 | 0.33879 | 0.0 | 0.26 Other | | 0.05089 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223656.0 ave 223656 max 223656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223656 Ave neighs/atom = 55.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451429419751, Press = -0.4334974068789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13152.281 -13152.281 -13296.178 -13296.178 278.37759 278.37759 67270.56 67270.56 29.593294 29.593294 165000 -13157.687 -13157.687 -13298.432 -13298.432 272.28071 272.28071 67306.421 67306.421 -474.37109 -474.37109 Loop time of 127.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.336 hours/ns, 7.861 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 | 126.77 | 126.77 | 126.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05451 | 0.05451 | 0.05451 | 0.0 | 0.04 Output | 0.00010503 | 0.00010503 | 0.00010503 | 0.0 | 0.00 Modify | 0.33866 | 0.33866 | 0.33866 | 0.0 | 0.27 Other | | 0.0512 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680.00 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223290.0 ave 223290 max 223290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223290 Ave neighs/atom = 55.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446596236446, Press = -0.270642103225929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13157.687 -13157.687 -13298.432 -13298.432 272.28071 272.28071 67306.421 67306.421 -474.37109 -474.37109 166000 -13153.757 -13153.757 -13294.668 -13294.668 272.60263 272.60263 67343.931 67343.931 -689.70679 -689.70679 Loop time of 128.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.642 hours/ns, 7.794 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 | 127.86 | 127.86 | 127.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 0.04 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.34283 | 0.34283 | 0.34283 | 0.0 | 0.27 Other | | 0.05141 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709.00 ave 5709 max 5709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222870.0 ave 222870 max 222870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222870 Ave neighs/atom = 55.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452939848903, Press = -0.135879574601562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13153.757 -13153.757 -13294.668 -13294.668 272.60263 272.60263 67343.931 67343.931 -689.70679 -689.70679 167000 -13153.128 -13153.128 -13294.969 -13294.969 274.40035 274.40035 67346.178 67346.178 -696.63363 -696.63363 Loop time of 122.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.928 hours/ns, 8.187 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 | 121.72 | 121.72 | 121.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051682 | 0.051682 | 0.051682 | 0.0 | 0.04 Output | 0.0001053 | 0.0001053 | 0.0001053 | 0.0 | 0.00 Modify | 0.3213 | 0.3213 | 0.3213 | 0.0 | 0.26 Other | | 0.04757 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223018.0 ave 223018 max 223018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223018 Ave neighs/atom = 55.754500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454434702361, Press = -0.0296535464033419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13153.128 -13153.128 -13294.969 -13294.969 274.40035 274.40035 67346.178 67346.178 -696.63363 -696.63363 168000 -13155.868 -13155.868 -13296.248 -13296.248 271.57399 271.57399 67294.519 67294.519 -290.14714 -290.14714 Loop time of 123.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.363 hours/ns, 8.084 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 | 123.28 | 123.28 | 123.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052681 | 0.052681 | 0.052681 | 0.0 | 0.04 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.3275 | 0.3275 | 0.3275 | 0.0 | 0.26 Other | | 0.04895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222992.0 ave 222992 max 222992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222992 Ave neighs/atom = 55.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463084139128, Press = 0.0620132701263614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13155.868 -13155.868 -13296.248 -13296.248 271.57399 271.57399 67294.519 67294.519 -290.14714 -290.14714 169000 -13150.366 -13150.366 -13294.013 -13294.013 277.89605 277.89605 67234.971 67234.971 568.75376 568.75376 Loop time of 119.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.322 hours/ns, 8.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.55 | 119.55 | 119.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050449 | 0.050449 | 0.050449 | 0.0 | 0.04 Output | 0.0001038 | 0.0001038 | 0.0001038 | 0.0 | 0.00 Modify | 0.31595 | 0.31595 | 0.31595 | 0.0 | 0.26 Other | | 0.04658 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732.00 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222894.0 ave 222894 max 222894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222894 Ave neighs/atom = 55.723500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467428591486, Press = 0.133565978799368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13150.366 -13150.366 -13294.013 -13294.013 277.89605 277.89605 67234.971 67234.971 568.75376 568.75376 170000 -13153.356 -13153.356 -13294.202 -13294.202 272.47649 272.47649 67196.562 67196.562 904.3122 904.3122 Loop time of 136.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.804 hours/ns, 7.348 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 | 135.61 | 135.61 | 135.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058622 | 0.058622 | 0.058622 | 0.0 | 0.04 Output | 0.00010412 | 0.00010412 | 0.00010412 | 0.0 | 0.00 Modify | 0.36353 | 0.36353 | 0.36353 | 0.0 | 0.27 Other | | 0.0562 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694.00 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223128.0 ave 223128 max 223128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223128 Ave neighs/atom = 55.782000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463575420703, Press = 0.0251667869256149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13153.356 -13153.356 -13294.202 -13294.202 272.47649 272.47649 67196.562 67196.562 904.3122 904.3122 171000 -13155.38 -13155.38 -13298.045 -13298.045 275.99545 275.99545 67224.823 67224.823 436.31356 436.31356 Loop time of 119.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.179 hours/ns, 8.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.03 | 119.03 | 119.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 0.04 Output | 0.0001058 | 0.0001058 | 0.0001058 | 0.0 | 0.00 Modify | 0.31493 | 0.31493 | 0.31493 | 0.0 | 0.26 Other | | 0.04739 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223324.0 ave 223324 max 223324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223324 Ave neighs/atom = 55.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456937076767, Press = -0.130366191441355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13155.38 -13155.38 -13298.045 -13298.045 275.99545 275.99545 67224.823 67224.823 436.31356 436.31356 172000 -13150.686 -13150.686 -13294.371 -13294.371 277.96798 277.96798 67267.585 67267.585 174.44545 174.44545 Loop time of 122.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.944 hours/ns, 8.184 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 | 121.78 | 121.78 | 121.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051697 | 0.051697 | 0.051697 | 0.0 | 0.04 Output | 9.3171e-05 | 9.3171e-05 | 9.3171e-05 | 0.0 | 0.00 Modify | 0.32187 | 0.32187 | 0.32187 | 0.0 | 0.26 Other | | 0.04743 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744.00 ave 5744 max 5744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223120.0 ave 223120 max 223120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223120 Ave neighs/atom = 55.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45500100817, Press = -0.175082941106107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13150.686 -13150.686 -13294.371 -13294.371 277.96798 277.96798 67267.585 67267.585 174.44545 174.44545 173000 -13155.459 -13155.459 -13295.28 -13295.28 270.49246 270.49246 67279.633 67279.633 -8.1381817 -8.1381817 Loop time of 126.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.111 hours/ns, 7.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.96 | 125.96 | 125.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053261 | 0.053261 | 0.053261 | 0.0 | 0.04 Output | 0.00010293 | 0.00010293 | 0.00010293 | 0.0 | 0.00 Modify | 0.33289 | 0.33289 | 0.33289 | 0.0 | 0.26 Other | | 0.04945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713.00 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223132.0 ave 223132 max 223132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223132 Ave neighs/atom = 55.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456744245265, Press = -0.231650605702953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13155.459 -13155.459 -13295.28 -13295.28 270.49246 270.49246 67279.633 67279.633 -8.1381817 -8.1381817 174000 -13154.533 -13154.533 -13294.101 -13294.101 270.00469 270.00469 67401.163 67401.163 -1313.2082 -1313.2082 Loop time of 119.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.176 hours/ns, 8.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.02 | 119.02 | 119.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050012 | 0.050012 | 0.050012 | 0.0 | 0.04 Output | 0.00010541 | 0.00010541 | 0.00010541 | 0.0 | 0.00 Modify | 0.31456 | 0.31456 | 0.31456 | 0.0 | 0.26 Other | | 0.04621 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222998.0 ave 222998 max 222998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222998 Ave neighs/atom = 55.749500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466810671865, Press = -0.363154925408664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13154.533 -13154.533 -13294.101 -13294.101 270.00469 270.00469 67401.163 67401.163 -1313.2082 -1313.2082 175000 -13150.982 -13150.982 -13294.082 -13294.082 276.83562 276.83562 67423.428 67423.428 -1513.9304 -1513.9304 Loop time of 118.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.889 hours/ns, 8.446 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 | 117.99 | 117.99 | 117.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050318 | 0.050318 | 0.050318 | 0.0 | 0.04 Output | 0.00010897 | 0.00010897 | 0.00010897 | 0.0 | 0.00 Modify | 0.31445 | 0.31445 | 0.31445 | 0.0 | 0.27 Other | | 0.04698 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222692.0 ave 222692 max 222692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222692 Ave neighs/atom = 55.673000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46579533938, Press = -0.120427693912718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13150.982 -13150.982 -13294.082 -13294.082 276.83562 276.83562 67423.428 67423.428 -1513.9304 -1513.9304 176000 -13154.849 -13154.849 -13293.732 -13293.732 268.67747 268.67747 67328.705 67328.705 -494.19373 -494.19373 Loop time of 130.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.132 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.62 | 129.62 | 129.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055238 | 0.055238 | 0.055238 | 0.0 | 0.04 Output | 0.00037962 | 0.00037962 | 0.00037962 | 0.0 | 0.00 Modify | 0.3444 | 0.3444 | 0.3444 | 0.0 | 0.26 Other | | 0.05126 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662.00 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222598.0 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 55.649500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466964700099, Press = -0.026647691046896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13154.849 -13154.849 -13293.732 -13293.732 268.67747 268.67747 67328.705 67328.705 -494.19373 -494.19373 177000 -13150.959 -13150.959 -13293.967 -13293.967 276.65849 276.65849 67304.026 67304.026 -218.90827 -218.90827 Loop time of 130.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.256 hours/ns, 7.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05547 | 0.05547 | 0.05547 | 0.0 | 0.04 Output | 0.00010529 | 0.00010529 | 0.00010529 | 0.0 | 0.00 Modify | 0.34543 | 0.34543 | 0.34543 | 0.0 | 0.26 Other | | 0.0507 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691.00 ave 5691 max 5691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223018.0 ave 223018 max 223018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223018 Ave neighs/atom = 55.754500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473595167488, Press = 0.00552989408256606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13150.959 -13150.959 -13293.967 -13293.967 276.65849 276.65849 67304.026 67304.026 -218.90827 -218.90827 178000 -13155.564 -13155.564 -13296.007 -13296.007 271.69661 271.69661 67247.987 67247.987 295.82044 295.82044 Loop time of 125.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.854 hours/ns, 7.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.04 | 125.04 | 125.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053135 | 0.053135 | 0.053135 | 0.0 | 0.04 Output | 0.00010223 | 0.00010223 | 0.00010223 | 0.0 | 0.00 Modify | 0.33084 | 0.33084 | 0.33084 | 0.0 | 0.26 Other | | 0.04987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713.00 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223062.0 ave 223062 max 223062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223062 Ave neighs/atom = 55.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467932613674, Press = 0.0188737807352291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13155.564 -13155.564 -13296.007 -13296.007 271.69661 271.69661 67247.987 67247.987 295.82044 295.82044 179000 -13152.457 -13152.457 -13295.74 -13295.74 277.19102 277.19102 67180.265 67180.265 992.93608 992.93608 Loop time of 135.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.701 hours/ns, 7.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.26 | 135.26 | 135.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057453 | 0.057453 | 0.057453 | 0.0 | 0.04 Output | 0.00010396 | 0.00010396 | 0.00010396 | 0.0 | 0.00 Modify | 0.35652 | 0.35652 | 0.35652 | 0.0 | 0.26 Other | | 0.05281 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222904.0 ave 222904 max 222904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222904 Ave neighs/atom = 55.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474692072064, Press = 0.0506737537850195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13152.457 -13152.457 -13295.74 -13295.74 277.19102 277.19102 67180.265 67180.265 992.93608 992.93608 180000 -13151.288 -13151.288 -13295.057 -13295.057 278.13169 278.13169 67120.114 67120.114 1718.4649 1718.4649 Loop time of 128.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.810 hours/ns, 7.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.46 | 128.46 | 128.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055939 | 0.055939 | 0.055939 | 0.0 | 0.04 Output | 0.00010151 | 0.00010151 | 0.00010151 | 0.0 | 0.00 Modify | 0.34376 | 0.34376 | 0.34376 | 0.0 | 0.27 Other | | 0.05221 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719.00 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278.0 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 55.819500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474383309538, Press = -0.0956765364016832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13151.288 -13151.288 -13295.057 -13295.057 278.13169 278.13169 67120.114 67120.114 1718.4649 1718.4649 181000 -13156.557 -13156.557 -13295.847 -13295.847 269.4644 269.4644 67205.089 67205.089 675.19447 675.19447 Loop time of 119.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.261 hours/ns, 8.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.33 | 119.33 | 119.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050641 | 0.050641 | 0.050641 | 0.0 | 0.04 Output | 0.00010186 | 0.00010186 | 0.00010186 | 0.0 | 0.00 Modify | 0.31468 | 0.31468 | 0.31468 | 0.0 | 0.26 Other | | 0.04618 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223608.0 ave 223608 max 223608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223608 Ave neighs/atom = 55.902000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464352966465, Press = -0.215804941834251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13156.557 -13156.557 -13295.847 -13295.847 269.4644 269.4644 67205.089 67205.089 675.19447 675.19447 182000 -13154.573 -13154.573 -13296.155 -13296.155 273.90046 273.90046 67275.357 67275.357 -23.644575 -23.644575 Loop time of 134.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.275 hours/ns, 7.452 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 | 133.72 | 133.72 | 133.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056923 | 0.056923 | 0.056923 | 0.0 | 0.04 Output | 0.00010444 | 0.00010444 | 0.00010444 | 0.0 | 0.00 Modify | 0.35431 | 0.35431 | 0.35431 | 0.0 | 0.26 Other | | 0.05253 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223196.0 ave 223196 max 223196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223196 Ave neighs/atom = 55.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457239610764, Press = -0.222611833301592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13154.573 -13154.573 -13296.155 -13296.155 273.90046 273.90046 67275.357 67275.357 -23.644575 -23.644575 183000 -13157.192 -13157.192 -13297.837 -13297.837 272.08615 272.08615 67312.258 67312.258 -525.05986 -525.05986 Loop time of 192.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.540 hours/ns, 5.188 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 | 192.08 | 192.08 | 192.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08169 | 0.08169 | 0.08169 | 0.0 | 0.04 Output | 0.00018172 | 0.00018172 | 0.00018172 | 0.0 | 0.00 Modify | 0.51143 | 0.51143 | 0.51143 | 0.0 | 0.27 Other | | 0.07397 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223054.0 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 55.763500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44276168297, Press = -0.173655301771286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13157.192 -13157.192 -13297.837 -13297.837 272.08615 272.08615 67312.258 67312.258 -525.05986 -525.05986 184000 -13154.192 -13154.192 -13295.783 -13295.783 273.91691 273.91691 67385.588 67385.588 -1137.999 -1137.999 Loop time of 230.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.982 hours/ns, 4.342 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 | 229.55 | 229.55 | 229.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09647 | 0.09647 | 0.09647 | 0.0 | 0.04 Output | 0.00031046 | 0.00031046 | 0.00031046 | 0.0 | 0.00 Modify | 0.60798 | 0.60798 | 0.60798 | 0.0 | 0.26 Other | | 0.08422 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222612.0 ave 222612 max 222612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222612 Ave neighs/atom = 55.653000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439115655446, Press = -0.0731668422792967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13154.192 -13154.192 -13295.783 -13295.783 273.91691 273.91691 67385.588 67385.588 -1137.999 -1137.999 185000 -13154.396 -13154.396 -13298.302 -13298.302 278.39528 278.39528 67379.028 67379.028 -1224.4248 -1224.4248 Loop time of 200.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.633 hours/ns, 4.993 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 | 199.59 | 199.59 | 199.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084001 | 0.084001 | 0.084001 | 0.0 | 0.04 Output | 0.00037653 | 0.00037653 | 0.00037653 | 0.0 | 0.00 Modify | 0.53084 | 0.53084 | 0.53084 | 0.0 | 0.27 Other | | 0.07555 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222522.0 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 55.630500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428961673476, Press = 0.230118888523716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13154.396 -13154.396 -13298.302 -13298.302 278.39528 278.39528 67379.028 67379.028 -1224.4248 -1224.4248 186000 -13156.206 -13156.206 -13297.659 -13297.659 273.65049 273.65049 67243.789 67243.789 233.99597 233.99597 Loop time of 171.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.725 hours/ns, 5.820 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 | 171.21 | 171.21 | 171.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073623 | 0.073623 | 0.073623 | 0.0 | 0.04 Output | 9.4855e-05 | 9.4855e-05 | 9.4855e-05 | 0.0 | 0.00 Modify | 0.4623 | 0.4623 | 0.4623 | 0.0 | 0.27 Other | | 0.06788 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222458.0 ave 222458 max 222458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222458 Ave neighs/atom = 55.614500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429632835967, Press = 0.0760875831186329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13156.206 -13156.206 -13297.659 -13297.659 273.65049 273.65049 67243.789 67243.789 233.99597 233.99597 187000 -13151.019 -13151.019 -13291.578 -13291.578 271.92089 271.92089 67232.174 67232.174 650.88093 650.88093 Loop time of 122.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.163 hours/ns, 8.131 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 | 122.56 | 122.56 | 122.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052349 | 0.052349 | 0.052349 | 0.0 | 0.04 Output | 0.00018876 | 0.00018876 | 0.00018876 | 0.0 | 0.00 Modify | 0.32663 | 0.32663 | 0.32663 | 0.0 | 0.27 Other | | 0.04807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727.00 ave 5727 max 5727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222764.0 ave 222764 max 222764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222764 Ave neighs/atom = 55.691000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43557918582, Press = 0.00666794737302164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13151.019 -13151.019 -13291.578 -13291.578 271.92089 271.92089 67232.174 67232.174 650.88093 650.88093 188000 -13156.821 -13156.821 -13295.83 -13295.83 268.92215 268.92215 67179.818 67179.818 905.71522 905.71522 Loop time of 122.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.927 hours/ns, 8.188 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 | 121.71 | 121.71 | 121.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051935 | 0.051935 | 0.051935 | 0.0 | 0.04 Output | 0.00010459 | 0.00010459 | 0.00010459 | 0.0 | 0.00 Modify | 0.32317 | 0.32317 | 0.32317 | 0.0 | 0.26 Other | | 0.04754 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223388.0 ave 223388 max 223388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223388 Ave neighs/atom = 55.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427660730729, Press = -0.0888154721124764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13156.821 -13156.821 -13295.83 -13295.83 268.92215 268.92215 67179.818 67179.818 905.71522 905.71522 189000 -13152.048 -13152.048 -13294.438 -13294.438 275.46191 275.46191 67216.472 67216.472 705.44035 705.44035 Loop time of 135.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.668 hours/ns, 7.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.13 | 135.13 | 135.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058047 | 0.058047 | 0.058047 | 0.0 | 0.04 Output | 0.00019505 | 0.00019505 | 0.00019505 | 0.0 | 0.00 Modify | 0.3612 | 0.3612 | 0.3612 | 0.0 | 0.27 Other | | 0.05316 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680.00 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223344.0 ave 223344 max 223344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223344 Ave neighs/atom = 55.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418501867565, Press = -0.203946258659061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13152.048 -13152.048 -13294.438 -13294.438 275.46191 275.46191 67216.472 67216.472 705.44035 705.44035 190000 -13157.79 -13157.79 -13296.634 -13296.634 268.60262 268.60262 67252.558 67252.558 121.7962 121.7962 Loop time of 182.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.707 hours/ns, 5.478 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 | 181.9 | 181.9 | 181.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078875 | 0.078875 | 0.078875 | 0.0 | 0.04 Output | 0.00031417 | 0.00031417 | 0.00031417 | 0.0 | 0.00 Modify | 0.48869 | 0.48869 | 0.48869 | 0.0 | 0.27 Other | | 0.07402 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705.00 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223146.0 ave 223146 max 223146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223146 Ave neighs/atom = 55.786500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413499578758, Press = -0.213732999554311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13157.79 -13157.79 -13296.634 -13296.634 268.60262 268.60262 67252.558 67252.558 121.7962 121.7962 191000 -13153.372 -13153.372 -13295.276 -13295.276 274.52283 274.52283 67295.966 67295.966 -163.40418 -163.40418 Loop time of 213.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.231 hours/ns, 4.690 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 | 212.49 | 212.49 | 212.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090355 | 0.090355 | 0.090355 | 0.0 | 0.04 Output | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 Modify | 0.57098 | 0.57098 | 0.57098 | 0.0 | 0.27 Other | | 0.08156 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737.00 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222856.0 ave 222856 max 222856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222856 Ave neighs/atom = 55.714000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404826057835, Press = -0.148751810851261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13153.372 -13153.372 -13295.276 -13295.276 274.52283 274.52283 67295.966 67295.966 -163.40418 -163.40418 192000 -13157.535 -13157.535 -13299.439 -13299.439 274.5233 274.5233 67292.52 67292.52 -372.75338 -372.75338 Loop time of 228.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.489 hours/ns, 4.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.78 | 227.78 | 227.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095048 | 0.095048 | 0.095048 | 0.0 | 0.04 Output | 0.00031673 | 0.00031673 | 0.00031673 | 0.0 | 0.00 Modify | 0.6016 | 0.6016 | 0.6016 | 0.0 | 0.26 Other | | 0.08319 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5734.00 ave 5734 max 5734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222920.0 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402516517442, Press = -0.117985382341782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13157.535 -13157.535 -13299.439 -13299.439 274.5233 274.5233 67292.52 67292.52 -372.75338 -372.75338 193000 -13153.514 -13153.514 -13295.347 -13295.347 274.38655 274.38655 67344.73 67344.73 -685.49955 -685.49955 Loop time of 200.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.707 hours/ns, 4.986 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 | 199.85 | 199.85 | 199.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083857 | 0.083857 | 0.083857 | 0.0 | 0.04 Output | 0.00036176 | 0.00036176 | 0.00036176 | 0.0 | 0.00 Modify | 0.53388 | 0.53388 | 0.53388 | 0.0 | 0.27 Other | | 0.07801 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222542.0 ave 222542 max 222542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222542 Ave neighs/atom = 55.635500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406442433932, Press = -0.112374559644959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13153.514 -13153.514 -13295.347 -13295.347 274.38655 274.38655 67344.73 67344.73 -685.49955 -685.49955 194000 -13157.834 -13157.834 -13296.946 -13296.946 269.12181 269.12181 67347.604 67347.604 -873.34563 -873.34563 Loop time of 138.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.591 hours/ns, 7.198 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 | 138.44 | 138.44 | 138.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 0.04 Output | 0.00010245 | 0.00010245 | 0.00010245 | 0.0 | 0.00 Modify | 0.3731 | 0.3731 | 0.3731 | 0.0 | 0.27 Other | | 0.05614 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222600.0 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 55.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412043676557, Press = -0.00617784894317639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13157.834 -13157.834 -13296.946 -13296.946 269.12181 269.12181 67347.604 67347.604 -873.34563 -873.34563 195000 -13153.583 -13153.583 -13295.269 -13295.269 274.10183 274.10183 67306.361 67306.361 -330.62073 -330.62073 Loop time of 145.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.296 hours/ns, 6.893 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 | 144.56 | 144.56 | 144.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061908 | 0.061908 | 0.061908 | 0.0 | 0.04 Output | 0.00018161 | 0.00018161 | 0.00018161 | 0.0 | 0.00 Modify | 0.38463 | 0.38463 | 0.38463 | 0.0 | 0.27 Other | | 0.05682 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222494.0 ave 222494 max 222494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222494 Ave neighs/atom = 55.623500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408339931349, Press = 0.131860924296202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13153.583 -13153.583 -13295.269 -13295.269 274.10183 274.10183 67306.361 67306.361 -330.62073 -330.62073 196000 -13157.491 -13157.491 -13297.845 -13297.845 271.52417 271.52417 67221.807 67221.807 391.62913 391.62913 Loop time of 121.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.668 hours/ns, 8.250 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 | 120.79 | 120.79 | 120.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05111 | 0.05111 | 0.05111 | 0.0 | 0.04 Output | 0.00010818 | 0.00010818 | 0.00010818 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 0.26 Other | | 0.04664 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222972.0 ave 222972 max 222972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222972 Ave neighs/atom = 55.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40278928757, Press = 0.0841904730252007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13157.491 -13157.491 -13297.845 -13297.845 271.52417 271.52417 67221.807 67221.807 391.62913 391.62913 197000 -13151.986 -13151.986 -13293.949 -13293.949 274.63643 274.63643 67222.982 67222.982 649.32748 649.32748 Loop time of 119.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.149 hours/ns, 8.380 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 | 118.93 | 118.93 | 118.93 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050056 | 0.050056 | 0.050056 | 0.0 | 0.04 Output | 9.8779e-05 | 9.8779e-05 | 9.8779e-05 | 0.0 | 0.00 Modify | 0.31398 | 0.31398 | 0.31398 | 0.0 | 0.26 Other | | 0.04511 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680.00 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222972.0 ave 222972 max 222972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222972 Ave neighs/atom = 55.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403304911001, Press = 0.00486262494803856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13151.986 -13151.986 -13293.949 -13293.949 274.63643 274.63643 67222.982 67222.982 649.32748 649.32748 198000 -13155.566 -13155.566 -13297.424 -13297.424 274.43381 274.43381 67203.312 67203.312 599.51638 599.51638 Loop time of 124.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.529 hours/ns, 8.045 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 | 123.88 | 123.88 | 123.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052212 | 0.052212 | 0.052212 | 0.0 | 0.04 Output | 9.6961e-05 | 9.6961e-05 | 9.6961e-05 | 0.0 | 0.00 Modify | 0.32811 | 0.32811 | 0.32811 | 0.0 | 0.26 Other | | 0.04751 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714.00 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223490.0 ave 223490 max 223490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223490 Ave neighs/atom = 55.872500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406261903065, Press = -0.0557870123758321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13155.566 -13155.566 -13297.424 -13297.424 274.43381 274.43381 67203.312 67203.312 599.51638 599.51638 199000 -13149.373 -13149.373 -13291.182 -13291.182 274.33978 274.33978 67220.534 67220.534 871.0689 871.0689 Loop time of 133.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.114 hours/ns, 7.484 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 | 133.15 | 133.15 | 133.15 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056928 | 0.056928 | 0.056928 | 0.0 | 0.04 Output | 8.6793e-05 | 8.6793e-05 | 8.6793e-05 | 0.0 | 0.00 Modify | 0.35327 | 0.35327 | 0.35327 | 0.0 | 0.26 Other | | 0.05199 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223262.0 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.815500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41331526349, Press = -0.117731370951819 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13149.373 -13149.373 -13291.182 -13291.182 274.33978 274.33978 67220.534 67220.534 871.0689 871.0689 200000 -13156.685 -13156.685 -13298.338 -13298.338 274.03696 274.03696 67232.154 67232.154 274.23198 274.23198 Loop time of 190.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.855 hours/ns, 5.255 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 | 189.62 | 189.62 | 189.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081752 | 0.081752 | 0.081752 | 0.0 | 0.04 Output | 0.00018872 | 0.00018872 | 0.00018872 | 0.0 | 0.00 Modify | 0.50012 | 0.50012 | 0.50012 | 0.0 | 0.26 Other | | 0.07216 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733.00 ave 5733 max 5733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223286.0 ave 223286 max 223286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223286 Ave neighs/atom = 55.821500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415085078467, Press = -0.245929555022332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13156.685 -13156.685 -13298.338 -13298.338 274.03696 274.03696 67232.154 67232.154 274.23198 274.23198 201000 -13151.228 -13151.228 -13294.003 -13294.003 276.20906 276.20906 67319.128 67319.128 -353.35566 -353.35566 Loop time of 212.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.127 hours/ns, 4.698 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 | 212.13 | 212.13 | 212.13 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089859 | 0.089859 | 0.089859 | 0.0 | 0.04 Output | 0.00030033 | 0.00030033 | 0.00030033 | 0.0 | 0.00 Modify | 0.5561 | 0.5561 | 0.5561 | 0.0 | 0.26 Other | | 0.07831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733.00 ave 5733 max 5733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222852.0 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416385619902, Press = -0.224298855316349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13151.228 -13151.228 -13294.003 -13294.003 276.20906 276.20906 67319.128 67319.128 -353.35566 -353.35566 202000 -13154.467 -13154.467 -13294.469 -13294.469 270.84342 270.84342 67329.841 67329.841 -545.54595 -545.54595 Loop time of 205.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.079 hours/ns, 4.867 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 | 204.78 | 204.78 | 204.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08767 | 0.08767 | 0.08767 | 0.0 | 0.04 Output | 0.00020059 | 0.00020059 | 0.00020059 | 0.0 | 0.00 Modify | 0.54131 | 0.54131 | 0.54131 | 0.0 | 0.26 Other | | 0.07843 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723.00 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223016.0 ave 223016 max 223016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223016 Ave neighs/atom = 55.754000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420408899841, Press = -0.105739869483566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13154.467 -13154.467 -13294.469 -13294.469 270.84342 270.84342 67329.841 67329.841 -545.54595 -545.54595 203000 -13156.386 -13156.386 -13295.536 -13295.536 269.19533 269.19533 67302.156 67302.156 -296.46129 -296.46129 Loop time of 180.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.134 hours/ns, 5.541 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 | 179.86 | 179.86 | 179.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076691 | 0.076691 | 0.076691 | 0.0 | 0.04 Output | 0.00034572 | 0.00034572 | 0.00034572 | 0.0 | 0.00 Modify | 0.47581 | 0.47581 | 0.47581 | 0.0 | 0.26 Other | | 0.06969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748.00 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222852.0 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424815069876, Press = -0.0323561908678003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13156.386 -13156.386 -13295.536 -13295.536 269.19533 269.19533 67302.156 67302.156 -296.46129 -296.46129 204000 -13154.704 -13154.704 -13295.82 -13295.82 272.99829 272.99829 67302.694 67302.694 -275.31351 -275.31351 Loop time of 208.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.047 hours/ns, 4.785 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 | 208.26 | 208.26 | 208.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088316 | 0.088316 | 0.088316 | 0.0 | 0.04 Output | 0.00018408 | 0.00018408 | 0.00018408 | 0.0 | 0.00 Modify | 0.54671 | 0.54671 | 0.54671 | 0.0 | 0.26 Other | | 0.07738 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721.00 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222926.0 ave 222926 max 222926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222926 Ave neighs/atom = 55.731500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428292012735, Press = -0.0511474114124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13154.704 -13154.704 -13295.82 -13295.82 272.99829 272.99829 67302.694 67302.694 -275.31351 -275.31351 205000 -13148.847 -13148.847 -13293.094 -13293.094 279.05607 279.05607 67327.93 67327.93 -404.56617 -404.56617 Loop time of 181.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.292 hours/ns, 5.523 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 | 180.43 | 180.43 | 180.43 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077026 | 0.077026 | 0.077026 | 0.0 | 0.04 Output | 0.00039647 | 0.00039647 | 0.00039647 | 0.0 | 0.00 Modify | 0.47471 | 0.47471 | 0.47471 | 0.0 | 0.26 Other | | 0.06905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727.00 ave 5727 max 5727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222712.0 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 55.678000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428333829704, Press = -0.0194140046016073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13148.847 -13148.847 -13293.094 -13293.094 279.05607 279.05607 67327.93 67327.93 -404.56617 -404.56617 206000 -13155.63 -13155.63 -13297.806 -13297.806 275.04909 275.04909 67288.475 67288.475 -227.98229 -227.98229 Loop time of 207.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.502 hours/ns, 4.831 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 | 206.29 | 206.29 | 206.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086566 | 0.086566 | 0.086566 | 0.0 | 0.04 Output | 0.00054143 | 0.00054143 | 0.00054143 | 0.0 | 0.00 Modify | 0.54653 | 0.54653 | 0.54653 | 0.0 | 0.26 Other | | 0.07864 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223036.0 ave 223036 max 223036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223036 Ave neighs/atom = 55.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434030224491, Press = 0.0539843704297828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13155.63 -13155.63 -13297.806 -13297.806 275.04909 275.04909 67288.475 67288.475 -227.98229 -227.98229 207000 -13151.764 -13151.764 -13294.679 -13294.679 276.48052 276.48052 67201.333 67201.333 840.30864 840.30864 Loop time of 225.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.626 hours/ns, 4.436 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 | 224.68 | 224.68 | 224.68 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093507 | 0.093507 | 0.093507 | 0.0 | 0.04 Output | 0.00019643 | 0.00019643 | 0.00019643 | 0.0 | 0.00 Modify | 0.59256 | 0.59256 | 0.59256 | 0.0 | 0.26 Other | | 0.0824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5692.00 ave 5692 max 5692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222796.0 ave 222796 max 222796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222796 Ave neighs/atom = 55.699000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432454586013, Press = 0.119042659980644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13151.764 -13151.764 -13294.679 -13294.679 276.48052 276.48052 67201.333 67201.333 840.30864 840.30864 208000 -13154.642 -13154.642 -13295.416 -13295.416 272.33702 272.33702 67166.376 67166.376 1150.7616 1150.7616 Loop time of 208.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.980 hours/ns, 4.791 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 | 208.01 | 208.01 | 208.01 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087836 | 0.087836 | 0.087836 | 0.0 | 0.04 Output | 0.0011092 | 0.0011092 | 0.0011092 | 0.0 | 0.00 Modify | 0.55136 | 0.55136 | 0.55136 | 0.0 | 0.26 Other | | 0.07903 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223240.0 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 55.810000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435107519575, Press = -0.0122223793114346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13154.642 -13154.642 -13295.416 -13295.416 272.33702 272.33702 67166.376 67166.376 1150.7616 1150.7616 209000 -13150.649 -13150.649 -13295.265 -13295.265 279.76922 279.76922 67242.445 67242.445 436.17006 436.17006 Loop time of 217.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.480 hours/ns, 4.593 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 | 216.98 | 216.98 | 216.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089794 | 0.089794 | 0.089794 | 0.0 | 0.04 Output | 0.00024434 | 0.00024434 | 0.00024434 | 0.0 | 0.00 Modify | 0.57239 | 0.57239 | 0.57239 | 0.0 | 0.26 Other | | 0.07946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737.00 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222960.0 ave 222960 max 222960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222960 Ave neighs/atom = 55.740000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436224768624, Press = -0.109066525854928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13150.649 -13150.649 -13295.265 -13295.265 279.76922 279.76922 67242.445 67242.445 436.17006 436.17006 210000 -13155.058 -13155.058 -13296.164 -13296.164 272.9789 272.9789 67258.14 67258.14 179.68779 179.68779 Loop time of 163.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.361 hours/ns, 6.124 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 | 162.73 | 162.73 | 162.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069783 | 0.069783 | 0.069783 | 0.0 | 0.04 Output | 0.00037982 | 0.00037982 | 0.00037982 | 0.0 | 0.00 Modify | 0.43761 | 0.43761 | 0.43761 | 0.0 | 0.27 Other | | 0.06608 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708.00 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223002.0 ave 223002 max 223002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223002 Ave neighs/atom = 55.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438745233505, Press = -0.129742561022113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13155.058 -13155.058 -13296.164 -13296.164 272.9789 272.9789 67258.14 67258.14 179.68779 179.68779 211000 -13154.78 -13154.78 -13294.54 -13294.54 270.37514 270.37514 67261.154 67261.154 140.74784 140.74784 Loop time of 197.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.817 hours/ns, 5.067 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 | 196.66 | 196.66 | 196.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083462 | 0.083462 | 0.083462 | 0.0 | 0.04 Output | 0.00035918 | 0.00035918 | 0.00035918 | 0.0 | 0.00 Modify | 0.51769 | 0.51769 | 0.51769 | 0.0 | 0.26 Other | | 0.07504 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695.00 ave 5695 max 5695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222778.0 ave 222778 max 222778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222778 Ave neighs/atom = 55.694500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446247590838, Press = -0.163358181938813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13154.78 -13154.78 -13294.54 -13294.54 270.37514 270.37514 67261.154 67261.154 140.74784 140.74784 212000 -13156.082 -13156.082 -13297.286 -13297.286 273.16844 273.16844 67296.871 67296.871 -332.79315 -332.79315 Loop time of 207.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.541 hours/ns, 4.827 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 | 206.44 | 206.44 | 206.44 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088031 | 0.088031 | 0.088031 | 0.0 | 0.04 Output | 0.00049095 | 0.00049095 | 0.00049095 | 0.0 | 0.00 Modify | 0.54293 | 0.54293 | 0.54293 | 0.0 | 0.26 Other | | 0.07746 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5686.00 ave 5686 max 5686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223042.0 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.760500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44771758071, Press = -0.158876273610125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13156.082 -13156.082 -13297.286 -13297.286 273.16844 273.16844 67296.871 67296.871 -332.79315 -332.79315 213000 -13148.725 -13148.725 -13289.81 -13289.81 272.93942 272.93942 67358.788 67358.788 -620.31435 -620.31435 Loop time of 127.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.342 hours/ns, 7.860 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 | 126.79 | 126.79 | 126.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054857 | 0.054857 | 0.054857 | 0.0 | 0.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.33795 | 0.33795 | 0.33795 | 0.0 | 0.27 Other | | 0.05013 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719.00 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222730.0 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 55.682500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452640270971, Press = -0.151780981631078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13148.725 -13148.725 -13289.81 -13289.81 272.93942 272.93942 67358.788 67358.788 -620.31435 -620.31435 214000 -13155.296 -13155.296 -13297.418 -13297.418 274.94438 274.94438 67374.831 67374.831 -1224.1824 -1224.1824 Loop time of 122.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.006 hours/ns, 8.169 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 | 122 | 122 | 122 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051884 | 0.051884 | 0.051884 | 0.0 | 0.04 Output | 0.00019206 | 0.00019206 | 0.00019206 | 0.0 | 0.00 Modify | 0.32241 | 0.32241 | 0.32241 | 0.0 | 0.26 Other | | 0.0479 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223008.0 ave 223008 max 223008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223008 Ave neighs/atom = 55.752000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455070391039, Press = -0.00853928253261902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13155.296 -13155.296 -13297.418 -13297.418 274.94438 274.94438 67374.831 67374.831 -1224.1824 -1224.1824 215000 -13150.003 -13150.003 -13291.648 -13291.648 274.02231 274.02231 67348.875 67348.875 -636.17973 -636.17973 Loop time of 118.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.813 hours/ns, 8.466 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 | 117.72 | 117.72 | 117.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050082 | 0.050082 | 0.050082 | 0.0 | 0.04 Output | 0.00010229 | 0.00010229 | 0.00010229 | 0.0 | 0.00 Modify | 0.31111 | 0.31111 | 0.31111 | 0.0 | 0.26 Other | | 0.04629 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724.00 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222656.0 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459439566113, Press = 0.110886778868138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13150.003 -13150.003 -13291.648 -13291.648 274.02231 274.02231 67348.875 67348.875 -636.17973 -636.17973 216000 -13154.831 -13154.831 -13294.095 -13294.095 269.41543 269.41543 67242.983 67242.983 288.25418 288.25418 Loop time of 121.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.783 hours/ns, 8.222 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 | 121.2 | 121.2 | 121.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05155 | 0.05155 | 0.05155 | 0.0 | 0.04 Output | 0.00010296 | 0.00010296 | 0.00010296 | 0.0 | 0.00 Modify | 0.31929 | 0.31929 | 0.31929 | 0.0 | 0.26 Other | | 0.04644 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675.00 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222908.0 ave 222908 max 222908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222908 Ave neighs/atom = 55.727000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459263311237, Press = 0.0444938424205635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13154.831 -13154.831 -13294.095 -13294.095 269.41543 269.41543 67242.983 67242.983 288.25418 288.25418 217000 -13151.807 -13151.807 -13295.146 -13295.146 277.2981 277.2981 67249.822 67249.822 201.10659 201.10659 Loop time of 114.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.861 hours/ns, 8.718 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 | 114.31 | 114.31 | 114.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048095 | 0.048095 | 0.048095 | 0.0 | 0.04 Output | 0.00010415 | 0.00010415 | 0.00010415 | 0.0 | 0.00 Modify | 0.29951 | 0.29951 | 0.29951 | 0.0 | 0.26 Other | | 0.04301 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744.00 ave 5744 max 5744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223260.0 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 55.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458968258167, Press = -0.0505035040318743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13151.807 -13151.807 -13295.146 -13295.146 277.2981 277.2981 67249.822 67249.822 201.10659 201.10659 218000 -13156.55 -13156.55 -13296.355 -13296.355 270.46286 270.46286 67236.407 67236.407 296.94905 296.94905 Loop time of 125.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.817 hours/ns, 7.978 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 | 124.91 | 124.91 | 124.91 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053246 | 0.053246 | 0.053246 | 0.0 | 0.04 Output | 0.00010543 | 0.00010543 | 0.00010543 | 0.0 | 0.00 Modify | 0.32969 | 0.32969 | 0.32969 | 0.0 | 0.26 Other | | 0.04804 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695.00 ave 5695 max 5695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223120.0 ave 223120 max 223120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223120 Ave neighs/atom = 55.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454293366051, Press = -0.0936179549335899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13156.55 -13156.55 -13296.355 -13296.355 270.46286 270.46286 67236.407 67236.407 296.94905 296.94905 219000 -13154.384 -13154.384 -13296.589 -13296.589 275.10443 275.10443 67244.507 67244.507 269.19291 269.19291 Loop time of 116.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.333 hours/ns, 8.591 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 | 116 | 116 | 116 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049081 | 0.049081 | 0.049081 | 0.0 | 0.04 Output | 0.00010622 | 0.00010622 | 0.00010622 | 0.0 | 0.00 Modify | 0.30556 | 0.30556 | 0.30556 | 0.0 | 0.26 Other | | 0.04434 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223014.0 ave 223014 max 223014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223014 Ave neighs/atom = 55.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454532282517, Press = -0.159957868010724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13154.384 -13154.384 -13296.589 -13296.589 275.10443 275.10443 67244.507 67244.507 269.19291 269.19291 220000 -13153.508 -13153.508 -13295.759 -13295.759 275.19481 275.19481 67294.775 67294.775 -243.32438 -243.32438 Loop time of 117.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.665 hours/ns, 8.504 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 | 117.2 | 117.2 | 117.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048895 | 0.048895 | 0.048895 | 0.0 | 0.04 Output | 0.00010311 | 0.00010311 | 0.00010311 | 0.0 | 0.00 Modify | 0.30599 | 0.30599 | 0.30599 | 0.0 | 0.26 Other | | 0.04421 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702.00 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222948.0 ave 222948 max 222948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222948 Ave neighs/atom = 55.737000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444948557632, Press = -0.270177063619448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13153.508 -13153.508 -13295.759 -13295.759 275.19481 275.19481 67294.775 67294.775 -243.32438 -243.32438 221000 -13152.32 -13152.32 -13293.211 -13293.211 272.56333 272.56333 67370.724 67370.724 -912.17353 -912.17353 Loop time of 122.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.158 hours/ns, 8.132 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 | 122.55 | 122.55 | 122.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051875 | 0.051875 | 0.051875 | 0.0 | 0.04 Output | 0.00010648 | 0.00010648 | 0.00010648 | 0.0 | 0.00 Modify | 0.32135 | 0.32135 | 0.32135 | 0.0 | 0.26 Other | | 0.04766 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720.00 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223024.0 ave 223024 max 223024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223024 Ave neighs/atom = 55.756000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441400223521, Press = -0.189328601376931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13152.32 -13152.32 -13293.211 -13293.211 272.56333 272.56333 67370.724 67370.724 -912.17353 -912.17353 222000 -13154.56 -13154.56 -13293.861 -13293.861 269.4888 269.4888 67357.691 67357.691 -786.56529 -786.56529 Loop time of 123.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.191 hours/ns, 8.124 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 | 122.66 | 122.66 | 122.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.04 Output | 0.00010618 | 0.00010618 | 0.00010618 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 0.26 Other | | 0.04751 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682.00 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222734.0 ave 222734 max 222734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222734 Ave neighs/atom = 55.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440132596008, Press = -0.0417288826927978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13154.56 -13154.56 -13293.861 -13293.861 269.4888 269.4888 67357.691 67357.691 -786.56529 -786.56529 223000 -13154.607 -13154.607 -13296.341 -13296.341 274.195 274.195 67315.29 67315.29 -499.99684 -499.99684 Loop time of 136.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.634 ns/day, 37.848 hours/ns, 7.339 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 | 135.78 | 135.78 | 135.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 0.04 Output | 0.00010366 | 0.00010366 | 0.00010366 | 0.0 | 0.00 Modify | 0.35944 | 0.35944 | 0.35944 | 0.0 | 0.26 Other | | 0.0535 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222600.0 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 55.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440006756449, Press = 0.0188899853193996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13154.607 -13154.607 -13296.341 -13296.341 274.195 274.195 67315.29 67315.29 -499.99684 -499.99684 224000 -13153.772 -13153.772 -13295.839 -13295.839 274.83756 274.83756 67276.666 67276.666 11.964886 11.964886 Loop time of 123.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.296 hours/ns, 8.099 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 | 123.04 | 123.04 | 123.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052074 | 0.052074 | 0.052074 | 0.0 | 0.04 Output | 0.00010603 | 0.00010603 | 0.00010603 | 0.0 | 0.00 Modify | 0.3233 | 0.3233 | 0.3233 | 0.0 | 0.26 Other | | 0.04724 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718.00 ave 5718 max 5718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222852.0 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437375216015, Press = -0.0364300948187297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13153.772 -13153.772 -13295.839 -13295.839 274.83756 274.83756 67276.666 67276.666 11.964886 11.964886 225000 -13156.851 -13156.851 -13295.872 -13295.872 268.94602 268.94602 67275.021 67275.021 -123.54275 -123.54275 Loop time of 140.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.097 hours/ns, 7.105 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 | 140.26 | 140.26 | 140.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060742 | 0.060742 | 0.060742 | 0.0 | 0.04 Output | 0.00017009 | 0.00017009 | 0.00017009 | 0.0 | 0.00 Modify | 0.37538 | 0.37538 | 0.37538 | 0.0 | 0.27 Other | | 0.05683 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222932.0 ave 222932 max 222932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222932 Ave neighs/atom = 55.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436669827053, Press = -0.0584583605321708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13156.851 -13156.851 -13295.872 -13295.872 268.94602 268.94602 67275.021 67275.021 -123.54275 -123.54275 226000 -13158.144 -13158.144 -13298.059 -13298.059 270.67432 270.67432 67259.927 67259.927 -30.349106 -30.349106 Loop time of 175.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.801 hours/ns, 5.692 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 | 175.07 | 175.07 | 175.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076035 | 0.076035 | 0.076035 | 0.0 | 0.04 Output | 0.00050148 | 0.00050148 | 0.00050148 | 0.0 | 0.00 Modify | 0.47105 | 0.47105 | 0.47105 | 0.0 | 0.27 Other | | 0.07091 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725.00 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223008.0 ave 223008 max 223008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223008 Ave neighs/atom = 55.752000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436631286022, Press = -0.103506352121468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13158.144 -13158.144 -13298.059 -13298.059 270.67432 270.67432 67259.927 67259.927 -30.349106 -30.349106 227000 -13152.49 -13152.49 -13292.782 -13292.782 271.40481 271.40481 67320.34 67320.34 -368.99811 -368.99811 Loop time of 158.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.117 hours/ns, 6.296 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 | 158.26 | 158.26 | 158.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068433 | 0.068433 | 0.068433 | 0.0 | 0.04 Output | 0.00039207 | 0.00039207 | 0.00039207 | 0.0 | 0.00 Modify | 0.42512 | 0.42512 | 0.42512 | 0.0 | 0.27 Other | | 0.06571 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689.00 ave 5689 max 5689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223056.0 ave 223056 max 223056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223056 Ave neighs/atom = 55.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430228867117, Press = -0.171105990244117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13152.49 -13152.49 -13292.782 -13292.782 271.40481 271.40481 67320.34 67320.34 -368.99811 -368.99811 228000 -13155.851 -13155.851 -13300.268 -13300.268 279.38459 279.38459 67379.465 67379.465 -1305.6752 -1305.6752 Loop time of 199.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.440 hours/ns, 5.010 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 | 198.89 | 198.89 | 198.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084782 | 0.084782 | 0.084782 | 0.0 | 0.04 Output | 0.00021659 | 0.00021659 | 0.00021659 | 0.0 | 0.00 Modify | 0.52835 | 0.52835 | 0.52835 | 0.0 | 0.26 Other | | 0.07696 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655.00 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222758.0 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 55.689500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422565480072, Press = -0.13796336000281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13155.851 -13155.851 -13300.268 -13300.268 279.38459 279.38459 67379.465 67379.465 -1305.6752 -1305.6752 229000 -13154.17 -13154.17 -13294.31 -13294.31 271.10949 271.10949 67371.729 67371.729 -962.2636 -962.2636 Loop time of 203.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.546 hours/ns, 4.912 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 | 202.87 | 202.87 | 202.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085287 | 0.085287 | 0.085287 | 0.0 | 0.04 Output | 0.00012186 | 0.00012186 | 0.00012186 | 0.0 | 0.00 Modify | 0.53461 | 0.53461 | 0.53461 | 0.0 | 0.26 Other | | 0.07558 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222324.0 ave 222324 max 222324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222324 Ave neighs/atom = 55.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413529496955, Press = -0.00851987364467906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13154.17 -13154.17 -13294.31 -13294.31 271.10949 271.10949 67371.729 67371.729 -962.2636 -962.2636 230000 -13154.07 -13154.07 -13295.367 -13295.367 273.3475 273.3475 67294.432 67294.432 -159.38493 -159.38493 Loop time of 203.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.574 hours/ns, 4.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.97 | 202.97 | 202.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085429 | 0.085429 | 0.085429 | 0.0 | 0.04 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.53423 | 0.53423 | 0.53423 | 0.0 | 0.26 Other | | 0.07679 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703.00 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222482.0 ave 222482 max 222482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222482 Ave neighs/atom = 55.620500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408837685392, Press = 0.0599002816007701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13154.07 -13154.07 -13295.367 -13295.367 273.3475 273.3475 67294.432 67294.432 -159.38493 -159.38493 231000 -13155.139 -13155.139 -13295.74 -13295.74 272.0033 272.0033 67243.96 67243.96 346.55815 346.55815 Loop time of 195.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.184 hours/ns, 5.127 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 | 194.39 | 194.39 | 194.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083063 | 0.083063 | 0.083063 | 0.0 | 0.04 Output | 9.0399e-05 | 9.0399e-05 | 9.0399e-05 | 0.0 | 0.00 Modify | 0.51458 | 0.51458 | 0.51458 | 0.0 | 0.26 Other | | 0.07601 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222706.0 ave 222706 max 222706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222706 Ave neighs/atom = 55.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406602720209, Press = -0.0107743377888917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13155.139 -13155.139 -13295.74 -13295.74 272.0033 272.0033 67243.96 67243.96 346.55815 346.55815 232000 -13155.018 -13155.018 -13298.024 -13298.024 276.65444 276.65444 67260.347 67260.347 39.054453 39.054453 Loop time of 209.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.288 hours/ns, 4.766 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 | 209.12 | 209.12 | 209.12 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0886 | 0.0886 | 0.0886 | 0.0 | 0.04 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.54755 | 0.54755 | 0.54755 | 0.0 | 0.26 Other | | 0.07733 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5759.00 ave 5759 max 5759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223166.0 ave 223166 max 223166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223166 Ave neighs/atom = 55.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407357467255, Press = -0.0742832418940781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13155.018 -13155.018 -13298.024 -13298.024 276.65444 276.65444 67260.347 67260.347 39.054453 39.054453 233000 -13154.123 -13154.123 -13294.198 -13294.198 270.9849 270.9849 67283.018 67283.018 -154.43557 -154.43557 Loop time of 212.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.112 hours/ns, 4.699 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 | 212.07 | 212.07 | 212.07 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089773 | 0.089773 | 0.089773 | 0.0 | 0.04 Output | 0.00018425 | 0.00018425 | 0.00018425 | 0.0 | 0.00 Modify | 0.55895 | 0.55895 | 0.55895 | 0.0 | 0.26 Other | | 0.07919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705.00 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222910.0 ave 222910 max 222910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222910 Ave neighs/atom = 55.727500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40576044483, Press = -0.100903310250148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13154.123 -13154.123 -13294.198 -13294.198 270.9849 270.9849 67283.018 67283.018 -154.43557 -154.43557 234000 -13159.806 -13159.806 -13299.445 -13299.445 270.14198 270.14198 67264.278 67264.278 -124.15204 -124.15204 Loop time of 168.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.873 hours/ns, 5.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.15 | 168.15 | 168.15 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074274 | 0.074274 | 0.074274 | 0.0 | 0.04 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.45247 | 0.45247 | 0.45247 | 0.0 | 0.27 Other | | 0.06929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223194.0 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.798500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401362300482, Press = -0.0845918363420925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13159.806 -13159.806 -13299.445 -13299.445 270.14198 270.14198 67264.278 67264.278 -124.15204 -124.15204 235000 -13154.581 -13154.581 -13296.039 -13296.039 273.66009 273.66009 67247.827 67247.827 232.26275 232.26275 Loop time of 121.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.681 hours/ns, 8.247 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 | 120.83 | 120.83 | 120.83 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051876 | 0.051876 | 0.051876 | 0.0 | 0.04 Output | 0.00018486 | 0.00018486 | 0.00018486 | 0.0 | 0.00 Modify | 0.31934 | 0.31934 | 0.31934 | 0.0 | 0.26 Other | | 0.04638 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751.00 ave 5751 max 5751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222758.0 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 55.689500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391569790223, Press = -0.0686198856785309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13154.581 -13154.581 -13296.039 -13296.039 273.66009 273.66009 67247.827 67247.827 232.26275 232.26275 236000 -13157.78 -13157.78 -13297.204 -13297.204 269.72642 269.72642 67222.75 67222.75 393.82894 393.82894 Loop time of 114.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.708 hours/ns, 8.760 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 | 113.76 | 113.76 | 113.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047877 | 0.047877 | 0.047877 | 0.0 | 0.04 Output | 0.00010775 | 0.00010775 | 0.00010775 | 0.0 | 0.00 Modify | 0.29808 | 0.29808 | 0.29808 | 0.0 | 0.26 Other | | 0.04248 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222980.0 ave 222980 max 222980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222980 Ave neighs/atom = 55.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386727447293, Press = -0.139983058776409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13157.78 -13157.78 -13297.204 -13297.204 269.72642 269.72642 67222.75 67222.75 393.82894 393.82894 237000 -13151.395 -13151.395 -13293.647 -13293.647 275.19657 275.19657 67280.837 67280.837 36.935243 36.935243 Loop time of 132.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.847 hours/ns, 7.539 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 | 132.19 | 132.19 | 132.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057245 | 0.057245 | 0.057245 | 0.0 | 0.04 Output | 0.00039092 | 0.00039092 | 0.00039092 | 0.0 | 0.00 Modify | 0.35192 | 0.35192 | 0.35192 | 0.0 | 0.27 Other | | 0.05231 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223030.0 ave 223030 max 223030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223030 Ave neighs/atom = 55.757500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377581300227, Press = -0.196918882350941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13151.395 -13151.395 -13293.647 -13293.647 275.19657 275.19657 67280.837 67280.837 36.935243 36.935243 238000 -13153.849 -13153.849 -13294.319 -13294.319 271.74949 271.74949 67350.548 67350.548 -774.03656 -774.03656 Loop time of 208.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.952 hours/ns, 4.793 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 | 207.91 | 207.91 | 207.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088841 | 0.088841 | 0.088841 | 0.0 | 0.04 Output | 0.00029708 | 0.00029708 | 0.00029708 | 0.0 | 0.00 Modify | 0.55172 | 0.55172 | 0.55172 | 0.0 | 0.26 Other | | 0.07989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717.00 ave 5717 max 5717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223026.0 ave 223026 max 223026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223026 Ave neighs/atom = 55.756500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37843428699, Press = -0.208262515490112 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13153.849 -13153.849 -13294.319 -13294.319 271.74949 271.74949 67350.548 67350.548 -774.03656 -774.03656 239000 -13154.594 -13154.594 -13294.665 -13294.665 270.97737 270.97737 67353.319 67353.319 -857.20738 -857.20738 Loop time of 196.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.509 hours/ns, 5.096 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 | 195.55 | 195.55 | 195.55 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08403 | 0.08403 | 0.08403 | 0.0 | 0.04 Output | 0.0003671 | 0.0003671 | 0.0003671 | 0.0 | 0.00 Modify | 0.51816 | 0.51816 | 0.51816 | 0.0 | 0.26 Other | | 0.07455 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687.00 ave 5687 max 5687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222892.0 ave 222892 max 222892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222892 Ave neighs/atom = 55.723000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377171128311, Press = -0.0918101788001534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13154.594 -13154.594 -13294.665 -13294.665 270.97737 270.97737 67353.319 67353.319 -857.20738 -857.20738 240000 -13151.781 -13151.781 -13292.723 -13292.723 272.66283 272.66283 67313.094 67313.094 -296.26206 -296.26206 Loop time of 225.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.729 hours/ns, 4.428 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 | 225.06 | 225.06 | 225.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 0.04 Output | 0.0001841 | 0.0001841 | 0.0001841 | 0.0 | 0.00 Modify | 0.58498 | 0.58498 | 0.58498 | 0.0 | 0.26 Other | | 0.07995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222912.0 ave 222912 max 222912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222912 Ave neighs/atom = 55.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377436373441, Press = -0.0495536384087584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13151.781 -13151.781 -13292.723 -13292.723 272.66283 272.66283 67313.094 67313.094 -296.26206 -296.26206 241000 -13152.987 -13152.987 -13293.287 -13293.287 271.41927 271.41927 67290.669 67290.669 -51.152047 -51.152047 Loop time of 197.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.842 hours/ns, 5.065 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 | 196.76 | 196.76 | 196.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083473 | 0.083473 | 0.083473 | 0.0 | 0.04 Output | 0.00036011 | 0.00036011 | 0.00036011 | 0.0 | 0.00 Modify | 0.51665 | 0.51665 | 0.51665 | 0.0 | 0.26 Other | | 0.0735 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711.00 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223042.0 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.760500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373719019611, Press = -0.0219230269027094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13152.987 -13152.987 -13293.287 -13293.287 271.41927 271.41927 67290.669 67290.669 -51.152047 -51.152047 242000 -13157.569 -13157.569 -13297.555 -13297.555 270.81185 270.81185 67232.887 67232.887 233.27564 233.27564 Loop time of 195.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.184 hours/ns, 5.127 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 | 194.38 | 194.38 | 194.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083199 | 0.083199 | 0.083199 | 0.0 | 0.04 Output | 0.00017899 | 0.00017899 | 0.00017899 | 0.0 | 0.00 Modify | 0.52351 | 0.52351 | 0.52351 | 0.0 | 0.27 Other | | 0.07813 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721.00 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223082.0 ave 223082 max 223082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223082 Ave neighs/atom = 55.770500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375196570563, Press = -0.015245805157432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13157.569 -13157.569 -13297.555 -13297.555 270.81185 270.81185 67232.887 67232.887 233.27564 233.27564 243000 -13153.477 -13153.477 -13294.582 -13294.582 272.97767 272.97767 67152.116 67152.116 1303.7122 1303.7122 Loop time of 197.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.905 hours/ns, 5.059 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 | 196.97 | 196.97 | 196.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083863 | 0.083863 | 0.083863 | 0.0 | 0.04 Output | 0.00011498 | 0.00011498 | 0.00011498 | 0.0 | 0.00 Modify | 0.5266 | 0.5266 | 0.5266 | 0.0 | 0.27 Other | | 0.07556 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709.00 ave 5709 max 5709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223042.0 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.760500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37788805908, Press = 0.0224896356807093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13153.477 -13153.477 -13294.582 -13294.582 272.97767 272.97767 67152.116 67152.116 1303.7122 1303.7122 244000 -13155.367 -13155.367 -13295.981 -13295.981 272.02813 272.02813 67113.331 67113.331 1628.4604 1628.4604 Loop time of 210.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.585 hours/ns, 4.741 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 | 210.19 | 210.19 | 210.19 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087205 | 0.087205 | 0.087205 | 0.0 | 0.04 Output | 0.00018145 | 0.00018145 | 0.00018145 | 0.0 | 0.00 Modify | 0.55613 | 0.55613 | 0.55613 | 0.0 | 0.26 Other | | 0.07777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716.00 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223438.0 ave 223438 max 223438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223438 Ave neighs/atom = 55.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380407418147, Press = -0.110665182326159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13155.367 -13155.367 -13295.981 -13295.981 272.02813 272.02813 67113.331 67113.331 1628.4604 1628.4604 245000 -13153.986 -13153.986 -13297.278 -13297.278 277.2094 277.2094 67222.741 67222.741 444.43443 444.43443 Loop time of 211.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.656 hours/ns, 4.736 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 | 210.43 | 210.43 | 210.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088606 | 0.088606 | 0.088606 | 0.0 | 0.04 Output | 0.0003172 | 0.0003172 | 0.0003172 | 0.0 | 0.00 Modify | 0.56302 | 0.56302 | 0.56302 | 0.0 | 0.27 Other | | 0.07989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700.00 ave 5700 max 5700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223404.0 ave 223404 max 223404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223404 Ave neighs/atom = 55.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379981272029, Press = -0.161100201753562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13153.986 -13153.986 -13297.278 -13297.278 277.2094 277.2094 67222.741 67222.741 444.43443 444.43443 246000 -13155.246 -13155.246 -13296.188 -13296.188 272.66178 272.66178 67256.225 67256.225 91.273422 91.273422 Loop time of 163.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.538 hours/ns, 6.100 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 | 163.36 | 163.36 | 163.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070854 | 0.070854 | 0.070854 | 0.0 | 0.04 Output | 0.00036725 | 0.00036725 | 0.00036725 | 0.0 | 0.00 Modify | 0.43698 | 0.43698 | 0.43698 | 0.0 | 0.27 Other | | 0.06608 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739.00 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223130.0 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 55.782500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374245009425, Press = -0.139824633553722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13155.246 -13155.246 -13296.188 -13296.188 272.66178 272.66178 67256.225 67256.225 91.273422 91.273422 247000 -13154.059 -13154.059 -13294.046 -13294.046 270.81516 270.81516 67286.48 67286.48 -167.8158 -167.8158 Loop time of 122.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.083 hours/ns, 8.150 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 | 122.27 | 122.27 | 122.27 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052968 | 0.052968 | 0.052968 | 0.0 | 0.04 Output | 0.00013078 | 0.00013078 | 0.00013078 | 0.0 | 0.00 Modify | 0.32876 | 0.32876 | 0.32876 | 0.0 | 0.27 Other | | 0.04964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735.00 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223064.0 ave 223064 max 223064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223064 Ave neighs/atom = 55.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369318055912, Press = -0.158650619623417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13154.059 -13154.059 -13294.046 -13294.046 270.81516 270.81516 67286.48 67286.48 -167.8158 -167.8158 248000 -13154.32 -13154.32 -13296.396 -13296.396 274.85529 274.85529 67383.793 67383.793 -1237.5693 -1237.5693 Loop time of 125.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.812 hours/ns, 7.979 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 | 124.89 | 124.89 | 124.89 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052959 | 0.052959 | 0.052959 | 0.0 | 0.04 Output | 0.00018413 | 0.00018413 | 0.00018413 | 0.0 | 0.00 Modify | 0.32848 | 0.32848 | 0.32848 | 0.0 | 0.26 Other | | 0.04884 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223144.0 ave 223144 max 223144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223144 Ave neighs/atom = 55.786000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360705169944, Press = -0.194048399535906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13154.32 -13154.32 -13296.396 -13296.396 274.85529 274.85529 67383.793 67383.793 -1237.5693 -1237.5693 249000 -13154.777 -13154.777 -13294.125 -13294.125 269.57788 269.57788 67433.475 67433.475 -1679.6884 -1679.6884 Loop time of 125.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.851 hours/ns, 7.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.03 | 125.03 | 125.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.04 Output | 0.00035539 | 0.00035539 | 0.00035539 | 0.0 | 0.00 Modify | 0.33407 | 0.33407 | 0.33407 | 0.0 | 0.27 Other | | 0.05142 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719.00 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222656.0 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358205936995, Press = -0.0366340431906097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13154.777 -13154.777 -13294.125 -13294.125 269.57788 269.57788 67433.475 67433.475 -1679.6884 -1679.6884 250000 -13153.211 -13153.211 -13292.549 -13292.549 269.55949 269.55949 67317.484 67317.484 -318.96397 -318.96397 Loop time of 121.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.635 hours/ns, 8.259 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 | 120.67 | 120.67 | 120.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051565 | 0.051565 | 0.051565 | 0.0 | 0.04 Output | 0.00011179 | 0.00011179 | 0.00011179 | 0.0 | 0.00 Modify | 0.32086 | 0.32086 | 0.32086 | 0.0 | 0.26 Other | | 0.04725 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704.00 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222564.0 ave 222564 max 222564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222564 Ave neighs/atom = 55.641000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358025251731, Press = 0.0429090392472953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13153.211 -13153.211 -13292.549 -13292.549 269.55949 269.55949 67317.484 67317.484 -318.96397 -318.96397 251000 -13160.464 -13160.464 -13300.43 -13300.43 270.77375 270.77375 67215.425 67215.425 345.67697 345.67697 Loop time of 122.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.101 hours/ns, 8.146 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 | 122.34 | 122.34 | 122.34 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051489 | 0.051489 | 0.051489 | 0.0 | 0.04 Output | 0.00017134 | 0.00017134 | 0.00017134 | 0.0 | 0.00 Modify | 0.32331 | 0.32331 | 0.32331 | 0.0 | 0.26 Other | | 0.04682 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702.00 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223042.0 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.760500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355309432632, Press = 0.0556572435146876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13160.464 -13160.464 -13300.43 -13300.43 270.77375 270.77375 67215.425 67215.425 345.67697 345.67697 252000 -13153.597 -13153.597 -13292.34 -13292.34 268.40718 268.40718 67200.084 67200.084 886.57543 886.57543 Loop time of 129.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.974 hours/ns, 7.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.06 | 129.06 | 129.06 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055972 | 0.055972 | 0.055972 | 0.0 | 0.04 Output | 0.00010531 | 0.00010531 | 0.00010531 | 0.0 | 0.00 Modify | 0.34383 | 0.34383 | 0.34383 | 0.0 | 0.27 Other | | 0.05095 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739.00 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222752.0 ave 222752 max 222752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222752 Ave neighs/atom = 55.688000 Neighbor list builds = 0 Dangerous builds = 0 67273.5878486081 LAMMPS calculation completed