LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_115454747503_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5797 3959.5797 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4912 1692.4912 Loop time of 449.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.726 hours/ns, 2.227 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 | 448.08 | 448.08 | 448.08 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.03 Output | 0.0003694 | 0.0003694 | 0.0003694 | 0.0 | 0.00 Modify | 0.69215 | 0.69215 | 0.69215 | 0.0 | 0.15 Other | | 0.0986 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4912 1692.4912 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51998 307.51998 44152.457 44152.457 686.24251 686.24251 Loop time of 487.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.300 hours/ns, 2.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.1 | 486.1 | 486.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.03 Output | 0.00030364 | 0.00030364 | 0.00030364 | 0.0 | 0.00 Modify | 0.72644 | 0.72644 | 0.72644 | 0.0 | 0.15 Other | | 0.1011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360254 ave 360254 max 360254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360254 Ave neighs/atom = 90.0635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51998 307.51998 44152.457 44152.457 686.24251 686.24251 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46322 244.46322 Loop time of 481.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.735 hours/ns, 2.077 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 | 480.47 | 480.47 | 480.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.03 Output | 0.00023501 | 0.00023501 | 0.00023501 | 0.0 | 0.00 Modify | 0.71964 | 0.71964 | 0.71964 | 0.0 | 0.15 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360768 ave 360768 max 360768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360768 Ave neighs/atom = 90.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46322 244.46322 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327988 -64.327988 Loop time of 483.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.365 hours/ns, 2.067 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 | 482.73 | 482.73 | 482.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.03 Output | 0.00022853 | 0.00022853 | 0.00022853 | 0.0 | 0.00 Modify | 0.73159 | 0.73159 | 0.73159 | 0.0 | 0.15 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360492 ave 360492 max 360492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360492 Ave neighs/atom = 90.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327988 -64.327988 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92565 -252.92565 Loop time of 483.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.293 hours/ns, 2.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.46 | 482.46 | 482.46 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.03 Output | 0.00024134 | 0.00024134 | 0.00024134 | 0.0 | 0.00 Modify | 0.73739 | 0.73739 | 0.73739 | 0.0 | 0.15 Other | | 0.1013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360106 ave 360106 max 360106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360106 Ave neighs/atom = 90.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.237776035885, Press = -329.08372838914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92565 -252.92565 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.9601 -1336.9601 Loop time of 482.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.164 hours/ns, 2.070 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 | 481.99 | 481.99 | 481.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.03 Output | 0.00018718 | 0.00018718 | 0.00018718 | 0.0 | 0.00 Modify | 0.74897 | 0.74897 | 0.74897 | 0.0 | 0.16 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359844 ave 359844 max 359844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359844 Ave neighs/atom = 89.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719651741048, Press = -43.7269614722107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.9601 -1336.9601 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69572 310.69572 44235.966 44235.966 -3006.0909 -3006.0909 Loop time of 491.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.493 hours/ns, 2.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.36 | 490.36 | 490.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.03 Output | 0.00018739 | 0.00018739 | 0.00018739 | 0.0 | 0.00 Modify | 0.76431 | 0.76431 | 0.76431 | 0.0 | 0.16 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359928 ave 359928 max 359928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359928 Ave neighs/atom = 89.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980621399248, Press = -16.9947141710178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69572 310.69572 44235.966 44235.966 -3006.0909 -3006.0909 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4739 -2310.4739 Loop time of 483.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.439 hours/ns, 2.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.98 | 482.98 | 482.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.03 Output | 0.00018871 | 0.00018871 | 0.00018871 | 0.0 | 0.00 Modify | 0.74749 | 0.74749 | 0.74749 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358346 ave 358346 max 358346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358346 Ave neighs/atom = 89.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909717639347, Press = 1.77648385772931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4739 -2310.4739 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75657 311.75657 44179.74 44179.74 -813.34494 -813.34494 Loop time of 484.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.588 hours/ns, 2.064 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 | 483.51 | 483.51 | 483.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.03 Output | 0.00018645 | 0.00018645 | 0.00018645 | 0.0 | 0.00 Modify | 0.75555 | 0.75555 | 0.75555 | 0.0 | 0.16 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358868 ave 358868 max 358868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358868 Ave neighs/atom = 89.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.666835997218, Press = 3.30889863440507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75657 311.75657 44179.74 44179.74 -813.34494 -813.34494 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48757 314.48757 44169.605 44169.605 -38.369968 -38.369968 Loop time of 489.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.951 hours/ns, 2.043 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 | 488.4 | 488.4 | 488.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.03 Output | 0.00022671 | 0.00022671 | 0.00022671 | 0.0 | 0.00 Modify | 0.76897 | 0.76897 | 0.76897 | 0.0 | 0.16 Other | | 0.1029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359306 ave 359306 max 359306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359306 Ave neighs/atom = 89.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731129886272, Press = 4.5130562835801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48757 314.48757 44169.605 44169.605 -38.369968 -38.369968 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.84108 309.84108 44142.977 44142.977 977.00701 977.00701 Loop time of 492.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 136.847 hours/ns, 2.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.63 | 491.63 | 491.63 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.03 Output | 0.0002395 | 0.0002395 | 0.0002395 | 0.0 | 0.00 Modify | 0.76309 | 0.76309 | 0.76309 | 0.0 | 0.15 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360250 ave 360250 max 360250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360250 Ave neighs/atom = 90.0625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939600169248, Press = 3.02367564583355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.84108 309.84108 44142.977 44142.977 977.00701 977.00701 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.27613 326.27613 44119.592 44119.592 2036.5586 2036.5586 Loop time of 490.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.175 hours/ns, 2.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.21 | 489.21 | 489.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.03 Output | 0.00018869 | 0.00018869 | 0.00018869 | 0.0 | 0.00 Modify | 0.765 | 0.765 | 0.765 | 0.0 | 0.16 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360894 ave 360894 max 360894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360894 Ave neighs/atom = 90.2235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088055794959, Press = 5.44446800123195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.27613 326.27613 44119.592 44119.592 2036.5586 2036.5586 13000 -17476.449 -17476.449 -17636.809 -17636.809 310.22615 310.22615 44066.125 44066.125 4054.0068 4054.0068 Loop time of 485.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.744 hours/ns, 2.062 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 | 484.07 | 484.07 | 484.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.03 Output | 0.0001877 | 0.0001877 | 0.0001877 | 0.0 | 0.00 Modify | 0.75233 | 0.75233 | 0.75233 | 0.0 | 0.16 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360854 ave 360854 max 360854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360854 Ave neighs/atom = 90.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171705058233, Press = 0.937882287540459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.449 -17476.449 -17636.809 -17636.809 5 325.66046 325.66046 44201.928 44201.928 281.20406 281.20406 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 Loop time of 485.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.808 hours/ns, 2.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.3 | 484.3 | 484.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.03 Output | 0.00024412 | 0.00024412 | 0.00024412 | 0.0 | 0.00 Modify | 0.7605 | 0.7605 | 0.7605 | 0.0 | 0.16 Other | | 0.1014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360986 ave 360986 max 360986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360986 Ave neighs/atom = 90.2465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651411169997, Press = -1.23562396176111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82995 782.82995 Loop time of 485.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.806 hours/ns, 2.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.3 | 484.3 | 484.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.03 Output | 0.00023948 | 0.00023948 | 0.00023948 | 0.0 | 0.00 Modify | 0.752 | 0.752 | 0.752 | 0.0 | 0.15 Other | | 0.1008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359642 ave 359642 max 359642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359642 Ave neighs/atom = 89.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.6698878996, Press = 1.76261139376066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82995 782.82995 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12504 363.12504 Loop time of 483.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.322 hours/ns, 2.068 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 | 482.56 | 482.56 | 482.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.03 Output | 0.00019022 | 0.00019022 | 0.00019022 | 0.0 | 0.00 Modify | 0.75529 | 0.75529 | 0.75529 | 0.0 | 0.16 Other | | 0.1013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698290512189, Press = -2.48377375379799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12504 363.12504 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078334 24.078334 Loop time of 486.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.136 hours/ns, 2.056 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 | 485.49 | 485.49 | 485.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.03 Output | 0.00018842 | 0.00018842 | 0.00018842 | 0.0 | 0.00 Modify | 0.75217 | 0.75217 | 0.75217 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360682 ave 360682 max 360682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360682 Ave neighs/atom = 90.1705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638279971898, Press = -1.52263524410192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078334 24.078334 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88846 543.88846 Loop time of 482.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.036 hours/ns, 2.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.54 | 481.54 | 481.54 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.03 Output | 0.00018938 | 0.00018938 | 0.00018938 | 0.0 | 0.00 Modify | 0.74375 | 0.74375 | 0.74375 | 0.0 | 0.15 Other | | 0.1008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360640 ave 360640 max 360640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360640 Ave neighs/atom = 90.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527441571818, Press = -1.92282739862416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88846 543.88846 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.94754 109.94754 Loop time of 484.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.451 hours/ns, 2.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.02 | 483.02 | 483.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.03 Output | 0.00019051 | 0.00019051 | 0.00019051 | 0.0 | 0.00 Modify | 0.75335 | 0.75335 | 0.75335 | 0.0 | 0.16 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360694 ave 360694 max 360694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360694 Ave neighs/atom = 90.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527801698335, Press = -2.02540078656943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.94754 109.94754 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04234 173.04234 Loop time of 485.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.725 hours/ns, 2.062 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 | 484 | 484 | 484 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.03 Output | 0.00018914 | 0.00018914 | 0.00018914 | 0.0 | 0.00 Modify | 0.7587 | 0.7587 | 0.7587 | 0.0 | 0.16 Other | | 0.1012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361124 ave 361124 max 361124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361124 Ave neighs/atom = 90.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586768246363, Press = -2.13020899236229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04234 173.04234 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15644 335.15644 44207.248 44207.248 -500.90945 -500.90945 Loop time of 478.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.846 hours/ns, 2.091 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 | 477.25 | 477.25 | 477.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.03 Output | 0.00024139 | 0.00024139 | 0.00024139 | 0.0 | 0.00 Modify | 0.74294 | 0.74294 | 0.74294 | 0.0 | 0.16 Other | | 0.09997 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360906 ave 360906 max 360906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360906 Ave neighs/atom = 90.2265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.598198948238, Press = -2.14624735166784 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15644 335.15644 44207.248 44207.248 -500.90945 -500.90945 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78078 321.78078 44223.079 44223.079 -1236.077 -1236.077 Loop time of 486.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.171 hours/ns, 2.055 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 | 485.61 | 485.61 | 485.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.03 Output | 0.00023227 | 0.00023227 | 0.00023227 | 0.0 | 0.00 Modify | 0.75443 | 0.75443 | 0.75443 | 0.0 | 0.16 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360764 ave 360764 max 360764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360764 Ave neighs/atom = 90.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.582380632635, Press = -1.13952022801472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78078 321.78078 44223.079 44223.079 -1236.077 -1236.077 23000 -17451.233 -17451.233 -17623.55 -17623.55 333.36017 333.36017 44186.785 44186.785 668.86116 668.86116 Loop time of 486.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.260 hours/ns, 2.054 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 | 485.93 | 485.93 | 485.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.03 Output | 0.00023547 | 0.00023547 | 0.00023547 | 0.0 | 0.00 Modify | 0.75429 | 0.75429 | 0.75429 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360142 ave 360142 max 360142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360142 Ave neighs/atom = 90.0355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569530068397, Press = 1.19940946168413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.233 -17451.233 -17623.55 -17623.55 333.36017 333.36017 44186.785 44186.785 668.86116 668.86116 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59627 326.59627 44135.419 44135.419 2300.6406 2300.6406 Loop time of 484.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.581 hours/ns, 2.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.49 | 483.49 | 483.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.03 Output | 0.00024027 | 0.00024027 | 0.00024027 | 0.0 | 0.00 Modify | 0.75336 | 0.75336 | 0.75336 | 0.0 | 0.16 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360998 ave 360998 max 360998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360998 Ave neighs/atom = 90.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521420559633, Press = -2.56316846366178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59627 326.59627 44135.419 44135.419 2300.6406 2300.6406 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71704 339.71704 44233.681 44233.681 -1498.2101 -1498.2101 Loop time of 482.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.111 hours/ns, 2.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.8 | 481.8 | 481.8 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.03 Output | 0.00019024 | 0.00019024 | 0.00019024 | 0.0 | 0.00 Modify | 0.75437 | 0.75437 | 0.75437 | 0.0 | 0.16 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361730 ave 361730 max 361730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361730 Ave neighs/atom = 90.4325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.501054391977, Press = -5.07971984851494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71704 339.71704 44233.681 44233.681 -1498.2101 -1498.2101 26000 -17447.074 -17447.074 -17625.148 -17625.148 344.49649 344.49649 44243.073 44243.073 -1750.5299 -1750.5299 Loop time of 479.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.164 hours/ns, 2.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.39 | 478.39 | 478.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.03 Output | 0.00018654 | 0.00018654 | 0.00018654 | 0.0 | 0.00 Modify | 0.74801 | 0.74801 | 0.74801 | 0.0 | 0.16 Other | | 0.09971 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359756 ave 359756 max 359756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359756 Ave neighs/atom = 89.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566784151833, Press = -0.65167600298506 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17447.074 -17447.074 -17625.148 -17625.148 344.49649 344.49649 44243.073 44243.073 -1750.5299 -1750.5299 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00025 330.00025 44190.012 44190.012 392.23079 392.23079 Loop time of 483.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.394 hours/ns, 2.067 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 | 482.82 | 482.82 | 482.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.03 Output | 0.00018867 | 0.00018867 | 0.00018867 | 0.0 | 0.00 Modify | 0.75058 | 0.75058 | 0.75058 | 0.0 | 0.16 Other | | 0.1008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359962 ave 359962 max 359962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359962 Ave neighs/atom = 89.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672391694991, Press = -0.25992810118464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00025 330.00025 44190.012 44190.012 392.23079 392.23079 28000 -17446.189 -17446.189 -17623.575 -17623.575 343.16567 343.16567 44198.084 44198.084 382.82982 382.82982 Loop time of 485.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.887 hours/ns, 2.059 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 | 484.59 | 484.59 | 484.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.03 Output | 0.00019016 | 0.00019016 | 0.00019016 | 0.0 | 0.00 Modify | 0.74992 | 0.74992 | 0.74992 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361004 ave 361004 max 361004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361004 Ave neighs/atom = 90.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772140482741, Press = -1.74759829951313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17446.189 -17446.189 -17623.575 -17623.575 343.16567 343.16567 44198.084 44198.084 382.82982 382.82982 29000 -17451.001 -17451.001 -17624.71 -17624.71 336.0523 336.0523 44227.534 44227.534 -1076.9089 -1076.9089 Loop time of 484.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.547 hours/ns, 2.065 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 | 483.36 | 483.36 | 483.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.03 Output | 0.00018665 | 0.00018665 | 0.00018665 | 0.0 | 0.00 Modify | 0.75554 | 0.75554 | 0.75554 | 0.0 | 0.16 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360862 ave 360862 max 360862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360862 Ave neighs/atom = 90.2155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80292206797, Press = -2.30141580257416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17451.001 -17451.001 -17624.71 -17624.71 336.0523 336.0523 44227.534 44227.534 -1076.9089 -1076.9089 30000 -17456.611 -17456.611 -17626.866 -17626.866 329.36923 329.36923 44254.085 44254.085 -2512.7906 -2512.7906 Loop time of 480.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.385 hours/ns, 2.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.19 | 479.19 | 479.19 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.03 Output | 0.00018821 | 0.00018821 | 0.00018821 | 0.0 | 0.00 Modify | 0.74877 | 0.74877 | 0.74877 | 0.0 | 0.16 Other | | 0.09839 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360058 ave 360058 max 360058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360058 Ave neighs/atom = 90.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844447312502, Press = 0.906964354375999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17456.611 -17456.611 -17626.866 -17626.866 329.36923 329.36923 44254.085 44254.085 -2512.7906 -2512.7906 31000 -17450.85 -17450.85 -17625.555 -17625.555 337.97877 337.97877 44152.959 44152.959 1894.522 1894.522 Loop time of 484.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.465 hours/ns, 2.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.07 | 483.07 | 483.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.03 Output | 0.00024218 | 0.00024218 | 0.00024218 | 0.0 | 0.00 Modify | 0.75775 | 0.75775 | 0.75775 | 0.0 | 0.16 Other | | 0.09973 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359350 ave 359350 max 359350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359350 Ave neighs/atom = 89.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849254163539, Press = 1.46837071020864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.85 -17450.85 -17625.555 -17625.555 337.97877 337.97877 44152.959 44152.959 1894.522 1894.522 32000 -17455.943 -17455.943 -17627.723 -17627.723 332.31927 332.31927 44165.465 44165.465 1146.2943 1146.2943 Loop time of 487.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.341 hours/ns, 2.052 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 | 486.22 | 486.22 | 486.22 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.03 Output | 0.00023489 | 0.00023489 | 0.00023489 | 0.0 | 0.00 Modify | 0.75462 | 0.75462 | 0.75462 | 0.0 | 0.15 Other | | 0.09877 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361482 ave 361482 max 361482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361482 Ave neighs/atom = 90.3705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831382987521, Press = -2.04611992958593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17455.943 -17455.943 -17627.723 -17627.723 332.31927 332.31927 44165.465 44165.465 1146.2943 1146.2943 33000 -17452.469 -17452.469 -17624.926 -17624.926 333.63093 333.63093 44218.811 44218.811 -802.64898 -802.64898 Loop time of 482.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.140 hours/ns, 2.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.91 | 481.91 | 481.91 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.03 Output | 0.00026219 | 0.00026219 | 0.00026219 | 0.0 | 0.00 Modify | 0.74545 | 0.74545 | 0.74545 | 0.0 | 0.15 Other | | 0.09856 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360936 ave 360936 max 360936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360936 Ave neighs/atom = 90.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83797852705, Press = -1.7935357800459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17452.469 -17452.469 -17624.926 -17624.926 333.63093 333.63093 44218.811 44218.811 -802.64898 -802.64898 34000 -17453.457 -17453.457 -17622.537 -17622.537 327.0971 327.0971 44213.598 44213.598 -382.34431 -382.34431 Loop time of 478.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.941 hours/ns, 2.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.6 | 477.6 | 477.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.03 Output | 0.00018944 | 0.00018944 | 0.00018944 | 0.0 | 0.00 Modify | 0.74397 | 0.74397 | 0.74397 | 0.0 | 0.16 Other | | 0.0984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360200 ave 360200 max 360200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360200 Ave neighs/atom = 90.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815512869839, Press = -0.838019322351384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17453.457 -17453.457 -17622.537 -17622.537 327.0971 327.0971 44213.598 44213.598 -382.34431 -382.34431 35000 -17449.827 -17449.827 -17622.721 -17622.721 334.47406 334.47406 44197.962 44197.962 286.33589 286.33589 Loop time of 477.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.724 hours/ns, 2.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.82 | 476.82 | 476.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.03 Output | 0.0002613 | 0.0002613 | 0.0002613 | 0.0 | 0.00 Modify | 0.7417 | 0.7417 | 0.7417 | 0.0 | 0.16 Other | | 0.09897 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360474 ave 360474 max 360474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360474 Ave neighs/atom = 90.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770759871953, Press = -0.047401526804447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17449.827 -17449.827 -17622.721 -17622.721 334.47406 334.47406 44197.962 44197.962 286.33589 286.33589 36000 -17458.374 -17458.374 -17629.394 -17629.394 330.84831 330.84831 44136.57 44136.57 2031.374 2031.374 Loop time of 477.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.766 hours/ns, 2.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.98 | 476.98 | 476.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14532 | 0.14532 | 0.14532 | 0.0 | 0.03 Output | 0.00019128 | 0.00019128 | 0.00019128 | 0.0 | 0.00 Modify | 0.73749 | 0.73749 | 0.73749 | 0.0 | 0.15 Other | | 0.098 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360834 ave 360834 max 360834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360834 Ave neighs/atom = 90.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751510320739, Press = -1.11328754380195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17458.374 -17458.374 -17629.394 -17629.394 330.84831 330.84831 44136.57 44136.57 2031.374 2031.374 37000 -17451.938 -17451.938 -17624.85 -17624.85 334.51118 334.51118 44217.503 44217.503 -801.25654 -801.25654 Loop time of 472.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.235 hours/ns, 2.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.48 | 471.48 | 471.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 0.03 Output | 0.00018591 | 0.00018591 | 0.00018591 | 0.0 | 0.00 Modify | 0.72288 | 0.72288 | 0.72288 | 0.0 | 0.15 Other | | 0.09742 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361708 ave 361708 max 361708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361708 Ave neighs/atom = 90.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717821987294, Press = -3.03946563407788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17451.938 -17451.938 -17624.85 -17624.85 334.51118 334.51118 44217.503 44217.503 -801.25654 -801.25654 38000 -17454.592 -17454.592 -17626.087 -17626.087 331.76937 331.76937 44241.068 44241.068 -1990.0399 -1990.0399 Loop time of 475.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.213 hours/ns, 2.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.98 | 474.98 | 474.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14635 | 0.14635 | 0.14635 | 0.0 | 0.03 Output | 0.00049624 | 0.00049624 | 0.00049624 | 0.0 | 0.00 Modify | 0.73874 | 0.73874 | 0.73874 | 0.0 | 0.16 Other | | 0.0989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360462 ave 360462 max 360462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360462 Ave neighs/atom = 90.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696068659222, Press = -0.126858720455642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17454.592 -17454.592 -17626.087 -17626.087 331.76937 331.76937 44241.068 44241.068 -1990.0399 -1990.0399 39000 -17455.026 -17455.026 -17625.022 -17625.022 328.86958 328.86958 44184.098 44184.098 478.9505 478.9505 Loop time of 483.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.440 hours/ns, 2.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.97 | 482.97 | 482.97 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.03 Output | 0.00024164 | 0.00024164 | 0.00024164 | 0.0 | 0.00 Modify | 0.7618 | 0.7618 | 0.7618 | 0.0 | 0.16 Other | | 0.09964 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360094 ave 360094 max 360094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360094 Ave neighs/atom = 90.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746417715492, Press = 0.224941544587302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.026 -17455.026 -17625.022 -17625.022 328.86958 328.86958 44184.098 44184.098 478.9505 478.9505 40000 -17446.906 -17446.906 -17623.078 -17623.078 340.8181 340.8181 44197.673 44197.673 291.67165 291.67165 Loop time of 483.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.276 hours/ns, 2.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.39 | 482.39 | 482.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.03 Output | 0.00018876 | 0.00018876 | 0.00018876 | 0.0 | 0.00 Modify | 0.75612 | 0.75612 | 0.75612 | 0.0 | 0.16 Other | | 0.09975 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361272 ave 361272 max 361272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361272 Ave neighs/atom = 90.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807812411254, Press = -1.17979203433814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17446.906 -17446.906 -17623.078 -17623.078 340.8181 340.8181 44197.673 44197.673 291.67165 291.67165 41000 -17453.588 -17453.588 -17626.784 -17626.784 335.05853 335.05853 44194.047 44194.047 -19.365391 -19.365391 Loop time of 484.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.704 hours/ns, 2.062 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 | 483.94 | 483.94 | 483.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.03 Output | 0.00019105 | 0.00019105 | 0.00019105 | 0.0 | 0.00 Modify | 0.75201 | 0.75201 | 0.75201 | 0.0 | 0.16 Other | | 0.09787 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361282 ave 361282 max 361282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361282 Ave neighs/atom = 90.3205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837919895465, Press = -1.02448362749793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17453.588 -17453.588 -17626.784 -17626.784 335.05853 335.05853 44194.047 44194.047 -19.365391 -19.365391 42000 -17452.603 -17452.603 -17624.632 -17624.632 332.80319 332.80319 44201.411 44201.411 -88.581864 -88.581864 Loop time of 480.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.598 hours/ns, 2.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.96 | 479.96 | 479.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.03 Output | 0.00024213 | 0.00024213 | 0.00024213 | 0.0 | 0.00 Modify | 0.75066 | 0.75066 | 0.75066 | 0.0 | 0.16 Other | | 0.0988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360730 ave 360730 max 360730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360730 Ave neighs/atom = 90.1825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884301758356, Press = -0.886603583350549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17452.603 -17452.603 -17624.632 -17624.632 332.80319 332.80319 44201.411 44201.411 -88.581864 -88.581864 43000 -17450.631 -17450.631 -17624.783 -17624.783 336.90773 336.90773 44209.763 44209.763 -483.66973 -483.66973 Loop time of 478.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.924 hours/ns, 2.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.54 | 477.54 | 477.54 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.03 Output | 0.00018948 | 0.00018948 | 0.00018948 | 0.0 | 0.00 Modify | 0.7403 | 0.7403 | 0.7403 | 0.0 | 0.15 Other | | 0.09859 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360768 ave 360768 max 360768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360768 Ave neighs/atom = 90.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89409203398, Press = -0.548573443057663 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.631 -17450.631 -17624.783 -17624.783 336.90773 336.90773 44209.763 44209.763 -483.66973 -483.66973 44000 -17453.68 -17453.68 -17625.168 -17625.168 331.75603 331.75603 44170.457 44170.457 1083.1895 1083.1895 Loop time of 488.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.731 hours/ns, 2.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.6 | 487.6 | 487.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.03 Output | 0.00024636 | 0.00024636 | 0.00024636 | 0.0 | 0.00 Modify | 0.77773 | 0.77773 | 0.77773 | 0.0 | 0.16 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360592 ave 360592 max 360592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360592 Ave neighs/atom = 90.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865759529863, Press = -0.126309465676503 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17453.68 -17453.68 -17625.168 -17625.168 331.75603 331.75603 44170.457 44170.457 1083.1895 1083.1895 45000 -17450.988 -17450.988 -17621.818 -17621.818 330.48263 330.48263 44168.988 44168.988 1544.0969 1544.0969 Loop time of 481.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.810 hours/ns, 2.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.73 | 480.73 | 480.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.03 Output | 0.00018676 | 0.00018676 | 0.00018676 | 0.0 | 0.00 Modify | 0.7419 | 0.7419 | 0.7419 | 0.0 | 0.15 Other | | 0.09807 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361380 ave 361380 max 361380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361380 Ave neighs/atom = 90.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84159701536, Press = -1.94874354627478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17450.988 -17450.988 -17621.818 -17621.818 330.48263 330.48263 44168.988 44168.988 1544.0969 1544.0969 46000 -17456.85 -17456.85 -17626.491 -17626.491 328.18167 328.18167 44238.711 44238.711 -1897.23 -1897.23 Loop time of 482.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.019 hours/ns, 2.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.47 | 481.47 | 481.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.03 Output | 0.0001889 | 0.0001889 | 0.0001889 | 0.0 | 0.00 Modify | 0.75194 | 0.75194 | 0.75194 | 0.0 | 0.16 Other | | 0.09953 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361836 ave 361836 max 361836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361836 Ave neighs/atom = 90.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81376933462, Press = -1.5572469548496 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17456.85 -17456.85 -17626.491 -17626.491 328.18167 328.18167 44238.711 44238.711 -1897.23 -1897.23 47000 -17456.229 -17456.229 -17624.577 -17624.577 325.68197 325.68197 44205.861 44205.861 -440.43782 -440.43782 Loop time of 479.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.208 hours/ns, 2.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.56 | 478.56 | 478.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.03 Output | 0.00023267 | 0.00023267 | 0.00023267 | 0.0 | 0.00 Modify | 0.74529 | 0.74529 | 0.74529 | 0.0 | 0.16 Other | | 0.09817 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360088 ave 360088 max 360088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360088 Ave neighs/atom = 90.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82201903232, Press = 0.45428747147244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17456.229 -17456.229 -17624.577 -17624.577 325.68197 325.68197 44205.861 44205.861 -440.43782 -440.43782 48000 -17446.335 -17446.335 -17622.862 -17622.862 341.5043 341.5043 44174.759 44174.759 1299.2738 1299.2738 Loop time of 472.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.252 hours/ns, 2.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.54 | 471.54 | 471.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.03 Output | 0.00024668 | 0.00024668 | 0.00024668 | 0.0 | 0.00 Modify | 0.72017 | 0.72017 | 0.72017 | 0.0 | 0.15 Other | | 0.09736 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360984 ave 360984 max 360984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360984 Ave neighs/atom = 90.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867869960378, Press = -0.606610293890475 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17446.335 -17446.335 -17622.862 -17622.862 341.5043 341.5043 44174.759 44174.759 1299.2738 1299.2738 49000 -17454.321 -17454.321 -17625.51 -17625.51 331.17709 331.17709 44191.433 44191.433 222.70893 222.70893 Loop time of 477.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.609 hours/ns, 2.095 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 | 476.41 | 476.41 | 476.41 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.03 Output | 0.00018976 | 0.00018976 | 0.00018976 | 0.0 | 0.00 Modify | 0.7384 | 0.7384 | 0.7384 | 0.0 | 0.15 Other | | 0.09817 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361538 ave 361538 max 361538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361538 Ave neighs/atom = 90.3845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890730085982, Press = -0.980848651594708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.321 -17454.321 -17625.51 -17625.51 331.17709 331.17709 44191.433 44191.433 222.70893 222.70893 50000 -17449.267 -17449.267 -17625.342 -17625.342 340.63022 340.63022 44210.383 44210.383 -450.1168 -450.1168 Loop time of 481.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.644 hours/ns, 2.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.12 | 480.12 | 480.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.03 Output | 0.00023078 | 0.00023078 | 0.00023078 | 0.0 | 0.00 Modify | 0.74929 | 0.74929 | 0.74929 | 0.0 | 0.16 Other | | 0.09873 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360724 ave 360724 max 360724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360724 Ave neighs/atom = 90.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946737721845, Press = -0.979517317166852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17449.267 -17449.267 -17625.342 -17625.342 340.63022 340.63022 44210.383 44210.383 -450.1168 -450.1168 51000 -17456.253 -17456.253 -17627.955 -17627.955 332.16939 332.16939 44195.806 44195.806 -142.19896 -142.19896 Loop time of 473.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.408 hours/ns, 2.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.09 | 472.09 | 472.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.03 Output | 0.00018951 | 0.00018951 | 0.00018951 | 0.0 | 0.00 Modify | 0.73045 | 0.73045 | 0.73045 | 0.0 | 0.15 Other | | 0.09917 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360950 ave 360950 max 360950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360950 Ave neighs/atom = 90.2375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942959802232, Press = -0.676337594685073 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17456.253 -17456.253 -17627.955 -17627.955 332.16939 332.16939 44195.806 44195.806 -142.19896 -142.19896 52000 -17449.792 -17449.792 -17620.918 -17620.918 331.05467 331.05467 44204.921 44204.921 172.07532 172.07532 Loop time of 467.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.927 hours/ns, 2.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.78 | 466.78 | 466.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.03 Output | 0.00026066 | 0.00026066 | 0.00026066 | 0.0 | 0.00 Modify | 0.71907 | 0.71907 | 0.71907 | 0.0 | 0.15 Other | | 0.09718 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360776 ave 360776 max 360776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360776 Ave neighs/atom = 90.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944122960723, Press = -0.809162182611349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17449.792 -17449.792 -17620.918 -17620.918 331.05467 331.05467 44204.921 44204.921 172.07532 172.07532 53000 -17450.284 -17450.284 -17620.475 -17620.475 329.24661 329.24661 44215.618 44215.618 -208.45594 -208.45594 Loop time of 473.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.625 hours/ns, 2.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.87 | 472.87 | 472.87 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.03 Output | 0.00018687 | 0.00018687 | 0.00018687 | 0.0 | 0.00 Modify | 0.73313 | 0.73313 | 0.73313 | 0.0 | 0.15 Other | | 0.09775 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361194 ave 361194 max 361194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361194 Ave neighs/atom = 90.2985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951738322602, Press = -0.64150112296306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17450.284 -17450.284 -17620.475 -17620.475 329.24661 329.24661 44215.618 44215.618 -208.45594 -208.45594 54000 -17453.304 -17453.304 -17623.432 -17623.432 329.12373 329.12373 44208.603 44208.603 -294.10996 -294.10996 Loop time of 474.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.941 hours/ns, 2.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.01 | 474.01 | 474.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14575 | 0.14575 | 0.14575 | 0.0 | 0.03 Output | 0.00023313 | 0.00023313 | 0.00023313 | 0.0 | 0.00 Modify | 0.73255 | 0.73255 | 0.73255 | 0.0 | 0.15 Other | | 0.09805 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360812 ave 360812 max 360812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360812 Ave neighs/atom = 90.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005562271534, Press = -0.230911560999557 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17453.304 -17453.304 -17623.432 -17623.432 329.12373 329.12373 44208.603 44208.603 -294.10996 -294.10996 55000 -17452.794 -17452.794 -17626.277 -17626.277 335.61485 335.61485 44161.924 44161.924 1438.7018 1438.7018 Loop time of 471.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.099 hours/ns, 2.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.99 | 470.99 | 470.99 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.03 Output | 0.00019709 | 0.00019709 | 0.00019709 | 0.0 | 0.00 Modify | 0.72891 | 0.72891 | 0.72891 | 0.0 | 0.16 Other | | 0.09992 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357236 ave 357236 max 357236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357236 Ave neighs/atom = 89.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785685470846, Press = -2.60594931844479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.555 -17515.555 -17657.444 -17657.444 274.49418 274.49418 44106.089 44106.089 -224.30672 -224.30672 56000 -17513.582 -17513.582 -17655.639 -17655.639 274.81938 274.81938 44077.736 44077.736 1151.6824 1151.6824 Loop time of 476.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.301 hours/ns, 2.100 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 | 475.29 | 475.29 | 475.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.03 Output | 0.00018821 | 0.00018821 | 0.00018821 | 0.0 | 0.00 Modify | 0.74504 | 0.74504 | 0.74504 | 0.0 | 0.16 Other | | 0.1022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357916 ave 357916 max 357916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357916 Ave neighs/atom = 89.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764697045435, Press = 0.220196364826844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.582 -17513.582 -17655.639 -17655.639 274.81938 274.81938 44077.736 44077.736 1151.6824 1151.6824 57000 -17517.728 -17517.728 -17657.741 -17657.741 270.86564 270.86564 44124.166 44124.166 -1087.0835 -1087.0835 Loop time of 475.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.102 hours/ns, 2.103 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 | 474.58 | 474.58 | 474.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.03 Output | 0.00018952 | 0.00018952 | 0.00018952 | 0.0 | 0.00 Modify | 0.74299 | 0.74299 | 0.74299 | 0.0 | 0.16 Other | | 0.1013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358466 ave 358466 max 358466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358466 Ave neighs/atom = 89.6165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772848032732, Press = -0.431807255630608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.728 -17517.728 -17657.741 -17657.741 270.86564 270.86564 44124.166 44124.166 -1087.0835 -1087.0835 58000 -17512.917 -17512.917 -17658.421 -17658.421 281.48757 281.48757 44079.491 44079.491 834.78006 834.78006 Loop time of 464.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.945 hours/ns, 2.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.24 | 463.24 | 463.24 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.03 Output | 0.00018858 | 0.00018858 | 0.00018858 | 0.0 | 0.00 Modify | 0.71872 | 0.71872 | 0.71872 | 0.0 | 0.15 Other | | 0.1008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357612 ave 357612 max 357612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357612 Ave neighs/atom = 89.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803421403794, Press = -0.634693576119741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.917 -17512.917 -17658.421 -17658.421 281.48757 281.48757 44079.491 44079.491 834.78006 834.78006 59000 -17518.294 -17518.294 -17657.049 -17657.049 268.42949 268.42949 44104.633 44104.633 -283.85495 -283.85495 Loop time of 472.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.192 hours/ns, 2.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.31 | 471.31 | 471.31 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.03 Output | 0.00019004 | 0.00019004 | 0.00019004 | 0.0 | 0.00 Modify | 0.73427 | 0.73427 | 0.73427 | 0.0 | 0.16 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358656 ave 358656 max 358656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358656 Ave neighs/atom = 89.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833280228296, Press = 0.608694868571215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17518.294 -17518.294 -17657.049 -17657.049 268.42949 268.42949 44104.633 44104.633 -283.85495 -283.85495 60000 -17516.344 -17516.344 -17655.048 -17655.048 268.33065 268.33065 44146.857 44146.857 -1864.25 -1864.25 Loop time of 474.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.808 hours/ns, 2.107 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 | 473.52 | 473.52 | 473.52 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.03 Output | 0.00019074 | 0.00019074 | 0.00019074 | 0.0 | 0.00 Modify | 0.73703 | 0.73703 | 0.73703 | 0.0 | 0.16 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358524 ave 358524 max 358524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358524 Ave neighs/atom = 89.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8466222561, Press = -1.46524634895946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17516.344 -17516.344 -17655.048 -17655.048 268.33065 268.33065 44146.857 44146.857 -1864.25 -1864.25 61000 -17519.688 -17519.688 -17660.421 -17660.421 272.25811 272.25811 44053.951 44053.951 1504.902 1504.902 Loop time of 472.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.336 hours/ns, 2.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.82 | 471.82 | 471.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.03 Output | 0.00018981 | 0.00018981 | 0.00018981 | 0.0 | 0.00 Modify | 0.73836 | 0.73836 | 0.73836 | 0.0 | 0.16 Other | | 0.1016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358158 ave 358158 max 358158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358158 Ave neighs/atom = 89.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807503762077, Press = -0.255987334017038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17519.688 -17519.688 -17660.421 -17660.421 272.25811 272.25811 44053.951 44053.951 1504.902 1504.902 62000 -17515.115 -17515.115 -17658.248 -17658.248 276.9008 276.9008 44111.948 44111.948 -556.42557 -556.42557 Loop time of 472.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.379 hours/ns, 2.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.98 | 471.98 | 471.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.03 Output | 0.0002233 | 0.0002233 | 0.0002233 | 0.0 | 0.00 Modify | 0.7344 | 0.7344 | 0.7344 | 0.0 | 0.16 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358758 ave 358758 max 358758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358758 Ave neighs/atom = 89.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801472085852, Press = -0.160781379240806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.115 -17515.115 -17658.248 -17658.248 276.9008 276.9008 44111.948 44111.948 -556.42557 -556.42557 63000 -17519.111 -17519.111 -17657.675 -17657.675 268.06218 268.06218 44095.08 44095.08 95.904937 95.904937 Loop time of 475.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.080 hours/ns, 2.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.49 | 474.49 | 474.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.03 Output | 0.0001906 | 0.0001906 | 0.0001906 | 0.0 | 0.00 Modify | 0.74801 | 0.74801 | 0.74801 | 0.0 | 0.16 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357960 ave 357960 max 357960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357960 Ave neighs/atom = 89.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774918686052, Press = -0.567518036945505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17519.111 -17519.111 -17657.675 -17657.675 268.06218 268.06218 44095.08 44095.08 95.904937 95.904937 64000 -17516.279 -17516.279 -17657.767 -17657.767 273.71903 273.71903 44063.501 44063.501 1497.6629 1497.6629 Loop time of 471.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 130.980 hours/ns, 2.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.55 | 470.55 | 470.55 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14584 | 0.14584 | 0.14584 | 0.0 | 0.03 Output | 0.00023805 | 0.00023805 | 0.00023805 | 0.0 | 0.00 Modify | 0.73285 | 0.73285 | 0.73285 | 0.0 | 0.16 Other | | 0.1009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358030 ave 358030 max 358030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358030 Ave neighs/atom = 89.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778470438773, Press = 0.0685867952123375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17516.279 -17516.279 -17657.767 -17657.767 273.71903 273.71903 44063.501 44063.501 1497.6629 1497.6629 65000 -17518.161 -17518.161 -17656.867 -17656.867 268.33711 268.33711 44153.625 44153.625 -2265.9454 -2265.9454 Loop time of 468.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.164 hours/ns, 2.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.62 | 467.62 | 467.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.03 Output | 0.00019075 | 0.00019075 | 0.00019075 | 0.0 | 0.00 Modify | 0.72627 | 0.72627 | 0.72627 | 0.0 | 0.15 Other | | 0.1011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358684 ave 358684 max 358684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358684 Ave neighs/atom = 89.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777642865997, Press = 0.179094233408256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17518.161 -17518.161 -17656.867 -17656.867 268.33711 268.33711 44153.625 44153.625 -2265.9454 -2265.9454 66000 -17514.543 -17514.543 -17656.696 -17656.696 275.00586 275.00586 44095.003 44095.003 286.76341 286.76341 Loop time of 471.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.048 hours/ns, 2.120 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 | 470.79 | 470.79 | 470.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14598 | 0.14598 | 0.14598 | 0.0 | 0.03 Output | 0.00019038 | 0.00019038 | 0.00019038 | 0.0 | 0.00 Modify | 0.73469 | 0.73469 | 0.73469 | 0.0 | 0.16 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357952 ave 357952 max 357952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357952 Ave neighs/atom = 89.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788032367154, Press = -1.1457329502305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.543 -17514.543 -17656.696 -17656.696 275.00586 275.00586 44095.003 44095.003 286.76341 286.76341 67000 -17516.029 -17516.029 -17655.803 -17655.803 270.4018 270.4018 44083.927 44083.927 805.53754 805.53754 Loop time of 466.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.562 hours/ns, 2.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.46 | 465.46 | 465.46 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1434 | 0.1434 | 0.1434 | 0.0 | 0.03 Output | 0.00019039 | 0.00019039 | 0.00019039 | 0.0 | 0.00 Modify | 0.71861 | 0.71861 | 0.71861 | 0.0 | 0.15 Other | | 0.09954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358442 ave 358442 max 358442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358442 Ave neighs/atom = 89.6105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785260819819, Press = 0.0933283614867354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17516.029 -17516.029 -17655.803 -17655.803 270.4018 270.4018 44083.927 44083.927 805.53754 805.53754 68000 -17515.45 -17515.45 -17653.978 -17653.978 267.99245 267.99245 44113.791 44113.791 -346.86496 -346.86496 Loop time of 461.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.183 hours/ns, 2.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.51 | 460.51 | 460.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.03 Output | 0.00024575 | 0.00024575 | 0.00024575 | 0.0 | 0.00 Modify | 0.70996 | 0.70996 | 0.70996 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358814 ave 358814 max 358814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358814 Ave neighs/atom = 89.7035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796484652571, Press = -0.274436875118403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.45 -17515.45 -17653.978 -17653.978 267.99245 267.99245 44113.791 44113.791 -346.86496 -346.86496 69000 -17515.96 -17515.96 -17657.13 -17657.13 273.10336 273.10336 44087.075 44087.075 505.93454 505.93454 Loop time of 461.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.308 hours/ns, 2.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.96 | 460.96 | 460.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14323 | 0.14323 | 0.14323 | 0.0 | 0.03 Output | 0.00019042 | 0.00019042 | 0.00019042 | 0.0 | 0.00 Modify | 0.7101 | 0.7101 | 0.7101 | 0.0 | 0.15 Other | | 0.09934 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358798 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 89.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80627202993, Press = -0.37941771865253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17515.96 -17515.96 -17657.13 -17657.13 273.10336 273.10336 44087.075 44087.075 505.93454 505.93454 70000 -17520.077 -17520.077 -17658.243 -17658.243 267.29188 267.29188 44085.107 44085.107 385.35493 385.35493 Loop time of 469.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.406 hours/ns, 2.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.49 | 468.49 | 468.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.03 Output | 0.00024812 | 0.00024812 | 0.00024812 | 0.0 | 0.00 Modify | 0.72767 | 0.72767 | 0.72767 | 0.0 | 0.16 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358578 ave 358578 max 358578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358578 Ave neighs/atom = 89.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821560780698, Press = 0.403617465778621 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17520.077 -17520.077 -17658.243 -17658.243 267.29188 267.29188 44085.107 44085.107 385.35493 385.35493 71000 -17514.686 -17514.686 -17656.248 -17656.248 273.86049 273.86049 44164.333 44164.333 -2558.5567 -2558.5567 Loop time of 465.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.392 hours/ns, 2.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.85 | 464.85 | 464.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.03 Output | 0.00023187 | 0.00023187 | 0.00023187 | 0.0 | 0.00 Modify | 0.71913 | 0.71913 | 0.71913 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358698 ave 358698 max 358698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358698 Ave neighs/atom = 89.6745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807772760533, Press = -0.945632503445269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17514.686 -17514.686 -17656.248 -17656.248 273.86049 273.86049 44164.333 44164.333 -2558.5567 -2558.5567 72000 -17519.044 -17519.044 -17657.386 -17657.386 267.63231 267.63231 44050.717 44050.717 1998.9663 1998.9663 Loop time of 463.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.775 hours/ns, 2.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.63 | 462.63 | 462.63 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.03 Output | 0.00018999 | 0.00018999 | 0.00018999 | 0.0 | 0.00 Modify | 0.71313 | 0.71313 | 0.71313 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357452 ave 357452 max 357452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357452 Ave neighs/atom = 89.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786917063363, Press = -0.351403299013642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17519.044 -17519.044 -17657.386 -17657.386 267.63231 267.63231 44050.717 44050.717 1998.9663 1998.9663 73000 -17517.228 -17517.228 -17657.572 -17657.572 271.50634 271.50634 44112.364 44112.364 -529.36437 -529.36437 Loop time of 468.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.192 hours/ns, 2.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.71 | 467.71 | 467.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14483 | 0.14483 | 0.14483 | 0.0 | 0.03 Output | 0.00019309 | 0.00019309 | 0.00019309 | 0.0 | 0.00 Modify | 0.73299 | 0.73299 | 0.73299 | 0.0 | 0.16 Other | | 0.1014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359524 ave 359524 max 359524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359524 Ave neighs/atom = 89.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795688791789, Press = 0.148551313218305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17517.228 -17517.228 -17657.572 -17657.572 271.50634 271.50634 44112.364 44112.364 -529.36437 -529.36437 74000 -17515.346 -17515.346 -17657.758 -17657.758 275.50499 275.50499 44119.978 44119.978 -750.98266 -750.98266 Loop time of 465.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.393 hours/ns, 2.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.85 | 464.85 | 464.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14415 | 0.14415 | 0.14415 | 0.0 | 0.03 Output | 0.0002367 | 0.0002367 | 0.0002367 | 0.0 | 0.00 Modify | 0.71981 | 0.71981 | 0.71981 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357938 ave 357938 max 357938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357938 Ave neighs/atom = 89.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809399456099, Press = -0.679587613992116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17515.346 -17515.346 -17657.758 -17657.758 275.50499 275.50499 44119.978 44119.978 -750.98266 -750.98266 75000 -17519.722 -17519.722 -17658.717 -17658.717 268.89602 268.89602 44064.446 44064.446 1347.4904 1347.4904 Loop time of 465.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.266 hours/ns, 2.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.4 | 464.4 | 464.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.03 Output | 0.00024164 | 0.00024164 | 0.00024164 | 0.0 | 0.00 Modify | 0.71497 | 0.71497 | 0.71497 | 0.0 | 0.15 Other | | 0.09982 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357614 ave 357614 max 357614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357614 Ave neighs/atom = 89.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824886809672, Press = -0.0223381051831964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17519.722 -17519.722 -17658.717 -17658.717 268.89602 268.89602 44064.446 44064.446 1347.4904 1347.4904 76000 -17514.57 -17514.57 -17656.325 -17656.325 274.23462 274.23462 44127.912 44127.912 -1062.3063 -1062.3063 Loop time of 463.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.734 hours/ns, 2.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.49 | 462.49 | 462.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 0.03 Output | 0.00018723 | 0.00018723 | 0.00018723 | 0.0 | 0.00 Modify | 0.70873 | 0.70873 | 0.70873 | 0.0 | 0.15 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358822 ave 358822 max 358822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358822 Ave neighs/atom = 89.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814449748107, Press = 0.0455734152012535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17514.57 -17514.57 -17656.325 -17656.325 274.23462 274.23462 44127.912 44127.912 -1062.3063 -1062.3063 77000 -17519.56 -17519.56 -17658.681 -17658.681 269.13863 269.13863 44097.427 44097.427 -67.029134 -67.029134 Loop time of 463.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.829 hours/ns, 2.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.83 | 462.83 | 462.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14374 | 0.14374 | 0.14374 | 0.0 | 0.03 Output | 0.00023546 | 0.00023546 | 0.00023546 | 0.0 | 0.00 Modify | 0.71409 | 0.71409 | 0.71409 | 0.0 | 0.15 Other | | 0.09975 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358142 ave 358142 max 358142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358142 Ave neighs/atom = 89.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.792303037603, Press = -1.14441374236709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17519.56 -17519.56 -17658.681 -17658.681 269.13863 269.13863 44097.427 44097.427 -67.029134 -67.029134 78000 -17516.88 -17516.88 -17658.281 -17658.281 273.55142 273.55142 44008.459 44008.459 3755.1788 3755.1788 Loop time of 468.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.187 hours/ns, 2.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.7 | 467.7 | 467.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14447 | 0.14447 | 0.14447 | 0.0 | 0.03 Output | 0.00019212 | 0.00019212 | 0.00019212 | 0.0 | 0.00 Modify | 0.72641 | 0.72641 | 0.72641 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358084 ave 358084 max 358084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358084 Ave neighs/atom = 89.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80305441612, Press = 0.950009891056253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17516.88 -17516.88 -17658.281 -17658.281 273.55142 273.55142 44008.459 44008.459 3755.1788 3755.1788 79000 -17510.947 -17510.947 -17652.482 -17652.482 273.81088 273.81088 44138.298 44138.298 -1164.1209 -1164.1209 Loop time of 467.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.940 hours/ns, 2.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.82 | 466.82 | 466.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.03 Output | 0.00019036 | 0.00019036 | 0.00019036 | 0.0 | 0.00 Modify | 0.7244 | 0.7244 | 0.7244 | 0.0 | 0.15 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359994 ave 359994 max 359994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359994 Ave neighs/atom = 89.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82491388175, Press = 0.0494074388337831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17510.947 -17510.947 -17652.482 -17652.482 273.81088 273.81088 44138.298 44138.298 -1164.1209 -1164.1209 80000 -17516.336 -17516.336 -17658.792 -17658.792 275.59061 275.59061 44106.262 44106.262 -356.3063 -356.3063 Loop time of 467.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.951 hours/ns, 2.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.85 | 466.85 | 466.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14531 | 0.14531 | 0.14531 | 0.0 | 0.03 Output | 0.00019111 | 0.00019111 | 0.00019111 | 0.0 | 0.00 Modify | 0.72616 | 0.72616 | 0.72616 | 0.0 | 0.16 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358654 ave 358654 max 358654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358654 Ave neighs/atom = 89.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846797344608, Press = -0.510095743579651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17516.336 -17516.336 -17658.792 -17658.792 275.59061 275.59061 44106.262 44106.262 -356.3063 -356.3063 81000 -17514.718 -17514.718 -17655.184 -17655.184 271.74112 271.74112 44079.873 44079.873 1008.0573 1008.0573 Loop time of 466.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.546 hours/ns, 2.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.4 | 465.4 | 465.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.03 Output | 0.00018997 | 0.00018997 | 0.00018997 | 0.0 | 0.00 Modify | 0.72386 | 0.72386 | 0.72386 | 0.0 | 0.16 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357952 ave 357952 max 357952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357952 Ave neighs/atom = 89.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850054586917, Press = 0.156086323048892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17514.718 -17514.718 -17655.184 -17655.184 271.74112 271.74112 44079.873 44079.873 1008.0573 1008.0573 82000 -17519.696 -17519.696 -17656.888 -17656.888 265.40692 265.40692 44147.334 44147.334 -2055.5573 -2055.5573 Loop time of 476.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.451 hours/ns, 2.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.83 | 475.83 | 475.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.03 Output | 0.00019057 | 0.00019057 | 0.00019057 | 0.0 | 0.00 Modify | 0.74734 | 0.74734 | 0.74734 | 0.0 | 0.16 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359632 ave 359632 max 359632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359632 Ave neighs/atom = 89.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848219710871, Press = -0.0402006394610209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17519.696 -17519.696 -17656.888 -17656.888 265.40692 265.40692 44147.334 44147.334 -2055.5573 -2055.5573 83000 -17512.969 -17512.969 -17655.998 -17655.998 276.69984 276.69984 44073.756 44073.756 1380.6822 1380.6822 Loop time of 460.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.824 hours/ns, 2.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.21 | 459.21 | 459.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.03 Output | 0.00019185 | 0.00019185 | 0.00019185 | 0.0 | 0.00 Modify | 0.71069 | 0.71069 | 0.71069 | 0.0 | 0.15 Other | | 0.09983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357822 ave 357822 max 357822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357822 Ave neighs/atom = 89.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854362168531, Press = -0.933787233526952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17512.969 -17512.969 -17655.998 -17655.998 276.69984 276.69984 44073.756 44073.756 1380.6822 1380.6822 84000 -17518.437 -17518.437 -17658.496 -17658.496 270.95313 270.95313 44078.372 44078.372 777.72705 777.72705 Loop time of 464.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.078 hours/ns, 2.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.72 | 463.72 | 463.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.03 Output | 0.00019027 | 0.00019027 | 0.00019027 | 0.0 | 0.00 Modify | 0.7209 | 0.7209 | 0.7209 | 0.0 | 0.16 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358886 ave 358886 max 358886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358886 Ave neighs/atom = 89.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856597025211, Press = 0.434774313962633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17518.437 -17518.437 -17658.496 -17658.496 270.95313 270.95313 44078.372 44078.372 777.72705 777.72705 85000 -17513.485 -17513.485 -17656.41 -17656.41 276.4982 276.4982 44126.514 44126.514 -926.90154 -926.90154 Loop time of 463.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.618 hours/ns, 2.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.07 | 462.07 | 462.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.03 Output | 0.00024318 | 0.00024318 | 0.00024318 | 0.0 | 0.00 Modify | 0.71257 | 0.71257 | 0.71257 | 0.0 | 0.15 Other | | 0.09997 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358674 ave 358674 max 358674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358674 Ave neighs/atom = 89.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856800598938, Press = -0.235486422682576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17513.485 -17513.485 -17656.41 -17656.41 276.4982 276.4982 44126.514 44126.514 -926.90154 -926.90154 86000 -17519.757 -17519.757 -17658.888 -17658.888 269.15823 269.15823 44075.376 44075.376 863.65443 863.65443 Loop time of 466.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.651 hours/ns, 2.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.77 | 465.77 | 465.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.03 Output | 0.00024435 | 0.00024435 | 0.00024435 | 0.0 | 0.00 Modify | 0.72377 | 0.72377 | 0.72377 | 0.0 | 0.16 Other | | 0.1009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358330 ave 358330 max 358330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358330 Ave neighs/atom = 89.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85312222099, Press = -0.257809821202078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17519.757 -17519.757 -17658.888 -17658.888 269.15823 269.15823 44075.376 44075.376 863.65443 863.65443 87000 -17515.212 -17515.212 -17656.713 -17656.713 273.74223 273.74223 44092.451 44092.451 420.48578 420.48578 Loop time of 464.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.163 hours/ns, 2.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.02 | 464.02 | 464.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.03 Output | 0.0001909 | 0.0001909 | 0.0001909 | 0.0 | 0.00 Modify | 0.718 | 0.718 | 0.718 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358302 ave 358302 max 358302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358302 Ave neighs/atom = 89.5755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847023107638, Press = 0.391901984244973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17515.212 -17515.212 -17656.713 -17656.713 273.74223 273.74223 44092.451 44092.451 420.48578 420.48578 88000 -17520.515 -17520.515 -17659.12 -17659.12 268.14175 268.14175 44173.563 44173.563 -3277.2834 -3277.2834 Loop time of 458.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.259 hours/ns, 2.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.19 | 457.19 | 457.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.03 Output | 0.00024242 | 0.00024242 | 0.00024242 | 0.0 | 0.00 Modify | 0.69611 | 0.69611 | 0.69611 | 0.0 | 0.15 Other | | 0.09897 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358784 ave 358784 max 358784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358784 Ave neighs/atom = 89.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830780799705, Press = -0.520763622808625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17520.515 -17520.515 -17659.12 -17659.12 268.14175 268.14175 44173.563 44173.563 -3277.2834 -3277.2834 89000 -17513.987 -17513.987 -17657.83 -17657.83 278.27355 278.27355 44061.979 44061.979 1585.2411 1585.2411 Loop time of 456.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.697 hours/ns, 2.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.17 | 455.17 | 455.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.03 Output | 0.00019092 | 0.00019092 | 0.00019092 | 0.0 | 0.00 Modify | 0.70051 | 0.70051 | 0.70051 | 0.0 | 0.15 Other | | 0.09968 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356792 ave 356792 max 356792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356792 Ave neighs/atom = 89.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831319864498, Press = -0.418055510005427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17513.987 -17513.987 -17657.83 -17657.83 278.27355 278.27355 44061.979 44061.979 1585.2411 1585.2411 90000 -17516.914 -17516.914 -17659.253 -17659.253 275.36507 275.36507 44101.25 44101.25 -195.89033 -195.89033 Loop time of 464.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.916 hours/ns, 2.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.14 | 463.14 | 463.14 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.03 Output | 0.00018968 | 0.00018968 | 0.00018968 | 0.0 | 0.00 Modify | 0.71467 | 0.71467 | 0.71467 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359226 ave 359226 max 359226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359226 Ave neighs/atom = 89.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813666974176, Press = 0.261301996348284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17516.914 -17516.914 -17659.253 -17659.253 275.36507 275.36507 44101.25 44101.25 -195.89033 -195.89033 91000 -17518.26 -17518.26 -17658.438 -17658.438 271.18365 271.18365 44115.301 44115.301 -763.53875 -763.53875 Loop time of 463.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.701 hours/ns, 2.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.37 | 462.37 | 462.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.03 Output | 0.00019086 | 0.00019086 | 0.00019086 | 0.0 | 0.00 Modify | 0.71052 | 0.71052 | 0.71052 | 0.0 | 0.15 Other | | 0.09977 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358328 ave 358328 max 358328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358328 Ave neighs/atom = 89.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812267461153, Press = -0.400788879384753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17518.26 -17518.26 -17658.438 -17658.438 271.18365 271.18365 44115.301 44115.301 -763.53875 -763.53875 92000 -17512.523 -17512.523 -17655.247 -17655.247 276.10913 276.10913 44067.136 44067.136 1603.8398 1603.8398 Loop time of 462.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.541 hours/ns, 2.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.79 | 461.79 | 461.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.03 Output | 0.00023204 | 0.00023204 | 0.00023204 | 0.0 | 0.00 Modify | 0.71411 | 0.71411 | 0.71411 | 0.0 | 0.15 Other | | 0.09943 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357756 ave 357756 max 357756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357756 Ave neighs/atom = 89.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801586215708, Press = -0.064406824107768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17512.523 -17512.523 -17655.247 -17655.247 276.10913 276.10913 44067.136 44067.136 1603.8398 1603.8398 93000 -17517.765 -17517.765 -17659.378 -17659.378 273.95996 273.95996 44122.828 44122.828 -1159.8331 -1159.8331 Loop time of 463.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.772 hours/ns, 2.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.62 | 462.62 | 462.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14321 | 0.14321 | 0.14321 | 0.0 | 0.03 Output | 0.0024692 | 0.0024692 | 0.0024692 | 0.0 | 0.00 Modify | 0.71443 | 0.71443 | 0.71443 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359594 ave 359594 max 359594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359594 Ave neighs/atom = 89.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817132409392, Press = 0.467180756355005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17517.765 -17517.765 -17659.378 -17659.378 273.95996 273.95996 44122.828 44122.828 -1159.8331 -1159.8331 94000 -17512.856 -17512.856 -17656.273 -17656.273 277.44918 277.44918 44147.314 44147.314 -1805.9419 -1805.9419 Loop time of 458.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.254 hours/ns, 2.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.17 | 457.17 | 457.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14142 | 0.14142 | 0.14142 | 0.0 | 0.03 Output | 0.0001882 | 0.0001882 | 0.0001882 | 0.0 | 0.00 Modify | 0.70109 | 0.70109 | 0.70109 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838049804858, Press = -1.02908026833651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17512.856 -17512.856 -17656.273 -17656.273 277.44918 277.44918 44147.314 44147.314 -1805.9419 -1805.9419 95000 -17518.315 -17518.315 -17659.555 -17659.555 273.23767 273.23767 44058.922 44058.922 1476.146 1476.146 Loop time of 458.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.430 hours/ns, 2.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.8 | 457.8 | 457.8 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14315 | 0.14315 | 0.14315 | 0.0 | 0.03 Output | 0.00018832 | 0.00018832 | 0.00018832 | 0.0 | 0.00 Modify | 0.7084 | 0.7084 | 0.7084 | 0.0 | 0.15 Other | | 0.09959 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357740 ave 357740 max 357740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357740 Ave neighs/atom = 89.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838815572158, Press = 0.112631243300879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17518.315 -17518.315 -17659.555 -17659.555 273.23767 273.23767 44058.922 44058.922 1476.146 1476.146 96000 -17513.568 -17513.568 -17654.802 -17654.802 273.22641 273.22641 44127.009 44127.009 -915.23541 -915.23541 Loop time of 462.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.378 hours/ns, 2.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.21 | 461.21 | 461.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.03 Output | 0.00019068 | 0.00019068 | 0.00019068 | 0.0 | 0.00 Modify | 0.70888 | 0.70888 | 0.70888 | 0.0 | 0.15 Other | | 0.09867 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359294 ave 359294 max 359294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359294 Ave neighs/atom = 89.8235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843601709764, Press = 0.103713152755559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17513.568 -17513.568 -17654.802 -17654.802 273.22641 273.22641 44127.009 44127.009 -915.23541 -915.23541 97000 -17510.49 -17510.49 -17653.257 -17653.257 276.19208 276.19208 44121.016 44121.016 -448.72606 -448.72606 Loop time of 463.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.737 hours/ns, 2.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.5 | 462.5 | 462.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14291 | 0.14291 | 0.14291 | 0.0 | 0.03 Output | 0.00024992 | 0.00024992 | 0.00024992 | 0.0 | 0.00 Modify | 0.71302 | 0.71302 | 0.71302 | 0.0 | 0.15 Other | | 0.09932 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358738 ave 358738 max 358738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358738 Ave neighs/atom = 89.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848824764723, Press = -0.402735357358912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17510.49 -17510.49 -17653.257 -17653.257 276.19208 276.19208 44121.016 44121.016 -448.72606 -448.72606 98000 -17517.927 -17517.927 -17658.091 -17658.091 271.15627 271.15627 44052.73 44052.73 1890.8761 1890.8761 Loop time of 465.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.381 hours/ns, 2.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.81 | 464.81 | 464.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.03 Output | 0.00023605 | 0.00023605 | 0.00023605 | 0.0 | 0.00 Modify | 0.71899 | 0.71899 | 0.71899 | 0.0 | 0.15 Other | | 0.09934 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358802 ave 358802 max 358802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358802 Ave neighs/atom = 89.7005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865928347355, Press = 0.206028945271182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17517.927 -17517.927 -17658.091 -17658.091 271.15627 271.15627 44052.73 44052.73 1890.8761 1890.8761 99000 -17512.165 -17512.165 -17654.677 -17654.677 275.69954 275.69954 44177.891 44177.891 -2936.3906 -2936.3906 Loop time of 462.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.580 hours/ns, 2.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.93 | 461.93 | 461.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 0.03 Output | 0.00036282 | 0.00036282 | 0.00036282 | 0.0 | 0.00 Modify | 0.7154 | 0.7154 | 0.7154 | 0.0 | 0.15 Other | | 0.09905 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359344 ave 359344 max 359344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359344 Ave neighs/atom = 89.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885187320347, Press = 0.179740092449332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17512.165 -17512.165 -17654.677 -17654.677 275.69954 275.69954 44177.891 44177.891 -2936.3906 -2936.3906 100000 -17516.253 -17516.253 -17659.068 -17659.068 276.28523 276.28523 44087.626 44087.626 373.73525 373.73525 Loop time of 457.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.139 hours/ns, 2.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.76 | 456.76 | 456.76 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 0.03 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.7054 | 0.7054 | 0.7054 | 0.0 | 0.15 Other | | 0.09909 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357200 ave 357200 max 357200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357200 Ave neighs/atom = 89.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896340900058, Press = -0.545012204796535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17516.253 -17516.253 -17659.068 -17659.068 276.28523 276.28523 44087.626 44087.626 373.73525 373.73525 101000 -17514.564 -17514.564 -17655.997 -17655.997 273.61166 273.61166 44081.664 44081.664 944.36246 944.36246 Loop time of 459.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.638 hours/ns, 2.176 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 | 458.56 | 458.56 | 458.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.03 Output | 0.00023024 | 0.00023024 | 0.00023024 | 0.0 | 0.00 Modify | 0.70102 | 0.70102 | 0.70102 | 0.0 | 0.15 Other | | 0.09938 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358068 ave 358068 max 358068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358068 Ave neighs/atom = 89.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886194729459, Press = 0.20491359214079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17514.564 -17514.564 -17655.997 -17655.997 273.61166 273.61166 44081.664 44081.664 944.36246 944.36246 102000 -17519.24 -17519.24 -17659.248 -17659.248 270.85607 270.85607 44131.844 44131.844 -1584.3247 -1584.3247 Loop time of 460.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.048 hours/ns, 2.169 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 | 460.02 | 460.02 | 460.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.03 Output | 0.0001888 | 0.0001888 | 0.0001888 | 0.0 | 0.00 Modify | 0.70839 | 0.70839 | 0.70839 | 0.0 | 0.15 Other | | 0.09984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358976 ave 358976 max 358976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358976 Ave neighs/atom = 89.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878254806462, Press = -0.179721080443569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17519.24 -17519.24 -17659.248 -17659.248 270.85607 270.85607 44131.844 44131.844 -1584.3247 -1584.3247 103000 -17513.837 -17513.837 -17655.914 -17655.914 274.85763 274.85763 44066.148 44066.148 1524.0134 1524.0134 Loop time of 464.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.100 hours/ns, 2.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.79 | 463.79 | 463.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 0.03 Output | 0.00019394 | 0.00019394 | 0.00019394 | 0.0 | 0.00 Modify | 0.72295 | 0.72295 | 0.72295 | 0.0 | 0.16 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357408 ave 357408 max 357408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357408 Ave neighs/atom = 89.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880289982328, Press = -0.21424851979478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17513.837 -17513.837 -17655.914 -17655.914 274.85763 274.85763 44066.148 44066.148 1524.0134 1524.0134 104000 -17516.57 -17516.57 -17658.48 -17658.48 274.53566 274.53566 44110.135 44110.135 -465.3979 -465.3979 Loop time of 462.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.487 hours/ns, 2.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.6 | 461.6 | 461.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.03 Output | 0.0002454 | 0.0002454 | 0.0002454 | 0.0 | 0.00 Modify | 0.71381 | 0.71381 | 0.71381 | 0.0 | 0.15 Other | | 0.09981 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359596 ave 359596 max 359596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359596 Ave neighs/atom = 89.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899235477056, Press = 0.471893784349413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17516.57 -17516.57 -17658.48 -17658.48 274.53566 274.53566 44110.135 44110.135 -465.3979 -465.3979 105000 -17508.581 -17508.581 -17654.347 -17654.347 281.9941 281.9941 44159.418 44159.418 -2018.4563 -2018.4563 Loop time of 466.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.663 hours/ns, 2.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.82 | 465.82 | 465.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.03 Output | 0.00023669 | 0.00023669 | 0.00023669 | 0.0 | 0.00 Modify | 0.71931 | 0.71931 | 0.71931 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357868 ave 357868 max 357868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357868 Ave neighs/atom = 89.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910607635403, Press = -0.675771298913828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17508.581 -17508.581 -17654.347 -17654.347 281.9941 281.9941 44159.418 44159.418 -2018.4563 -2018.4563 106000 -17518.553 -17518.553 -17658.839 -17658.839 271.3943 271.3943 44049.03 44049.03 1923.9624 1923.9624 Loop time of 468.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 130.076 hours/ns, 2.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.3 | 467.3 | 467.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.03 Output | 0.0001925 | 0.0001925 | 0.0001925 | 0.0 | 0.00 Modify | 0.73151 | 0.73151 | 0.73151 | 0.0 | 0.16 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92297407119, Press = 0.0688624029675418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17518.553 -17518.553 -17658.839 -17658.839 271.3943 271.3943 44049.03 44049.03 1923.9624 1923.9624 107000 -17512.683 -17512.683 -17655.045 -17655.045 275.40897 275.40897 44124.004 44124.004 -715.13799 -715.13799 Loop time of 462.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.499 hours/ns, 2.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.64 | 461.64 | 461.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14371 | 0.14371 | 0.14371 | 0.0 | 0.03 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.71087 | 0.71087 | 0.71087 | 0.0 | 0.15 Other | | 0.09998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358954 ave 358954 max 358954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358954 Ave neighs/atom = 89.7385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930600039744, Press = 0.166552518393599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17512.683 -17512.683 -17655.045 -17655.045 275.40897 275.40897 44124.004 44124.004 -715.13799 -715.13799 108000 -17516.449 -17516.449 -17657.765 -17657.765 273.38686 273.38686 44107.908 44107.908 -361.69998 -361.69998 Loop time of 462.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.429 hours/ns, 2.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.39 | 461.39 | 461.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.03 Output | 0.00019215 | 0.00019215 | 0.00019215 | 0.0 | 0.00 Modify | 0.71185 | 0.71185 | 0.71185 | 0.0 | 0.15 Other | | 0.0998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357968 ave 357968 max 357968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357968 Ave neighs/atom = 89.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929723329722, Press = -0.281929944124638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17516.449 -17516.449 -17657.765 -17657.765 273.38686 273.38686 44107.908 44107.908 -361.69998 -361.69998 109000 -17513.269 -17513.269 -17655.506 -17655.506 275.16834 275.16834 44080.407 44080.407 1013.8958 1013.8958 Loop time of 466.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.538 hours/ns, 2.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.36 | 465.36 | 465.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 0.03 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.7271 | 0.7271 | 0.7271 | 0.0 | 0.16 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358208 ave 358208 max 358208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358208 Ave neighs/atom = 89.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932006336609, Press = 0.133478640154175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17513.269 -17513.269 -17655.506 -17655.506 275.16834 275.16834 44080.407 44080.407 1013.8958 1013.8958 110000 -17519.657 -17519.657 -17658.144 -17658.144 267.9127 267.9127 44158.993 44158.993 -2592.5153 -2592.5153 Loop time of 459.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.693 hours/ns, 2.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.75 | 458.75 | 458.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.03 Output | 0.00024373 | 0.00024373 | 0.00024373 | 0.0 | 0.00 Modify | 0.70147 | 0.70147 | 0.70147 | 0.0 | 0.15 Other | | 0.09885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359074 ave 359074 max 359074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359074 Ave neighs/atom = 89.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918859213287, Press = 0.186793452861499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17519.657 -17519.657 -17658.144 -17658.144 267.9127 267.9127 44158.993 44158.993 -2592.5153 -2592.5153 111000 -17514.133 -17514.133 -17655.444 -17655.444 273.3752 273.3752 44086.2 44086.2 757.86063 757.86063 Loop time of 457.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.015 hours/ns, 2.187 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 | 456.32 | 456.32 | 456.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.03 Output | 0.00018893 | 0.00018893 | 0.00018893 | 0.0 | 0.00 Modify | 0.69572 | 0.69572 | 0.69572 | 0.0 | 0.15 Other | | 0.09879 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357120 ave 357120 max 357120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357120 Ave neighs/atom = 89.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917866294857, Press = -0.718597969319949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17514.133 -17514.133 -17655.444 -17655.444 273.3752 273.3752 44086.2 44086.2 757.86063 757.86063 112000 -17517.252 -17517.252 -17657.719 -17657.719 271.74438 271.74438 44068.437 44068.437 1285.6589 1285.6589 Loop time of 461.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.223 hours/ns, 2.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.65 | 460.65 | 460.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.03 Output | 0.00018852 | 0.00018852 | 0.00018852 | 0.0 | 0.00 Modify | 0.7054 | 0.7054 | 0.7054 | 0.0 | 0.15 Other | | 0.09903 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358744 ave 358744 max 358744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358744 Ave neighs/atom = 89.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929751195818, Press = 0.394877951020384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17517.252 -17517.252 -17657.719 -17657.719 271.74438 271.74438 44068.437 44068.437 1285.6589 1285.6589 113000 -17515.276 -17515.276 -17654.709 -17654.709 269.74287 269.74287 44138.068 44138.068 -1398.5953 -1398.5953 Loop time of 477.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.514 hours/ns, 2.096 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 | 476.06 | 476.06 | 476.06 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.03 Output | 0.00018957 | 0.00018957 | 0.00018957 | 0.0 | 0.00 Modify | 0.74057 | 0.74057 | 0.74057 | 0.0 | 0.16 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358866 ave 358866 max 358866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358866 Ave neighs/atom = 89.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942856647263, Press = -0.0342114535715722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17515.276 -17515.276 -17654.709 -17654.709 269.74287 269.74287 44138.068 44138.068 -1398.5953 -1398.5953 114000 -17519.784 -17519.784 -17660.884 -17660.884 272.9667 272.9667 44075.634 44075.634 627.79028 627.79028 Loop time of 460.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.893 hours/ns, 2.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.47 | 459.47 | 459.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.03 Output | 0.00019003 | 0.00019003 | 0.00019003 | 0.0 | 0.00 Modify | 0.70406 | 0.70406 | 0.70406 | 0.0 | 0.15 Other | | 0.09886 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358352 ave 358352 max 358352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358352 Ave neighs/atom = 89.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941312009377, Press = -0.196441131389489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17519.784 -17519.784 -17660.884 -17660.884 272.9667 272.9667 44075.634 44075.634 627.79028 627.79028 115000 -17513.52 -17513.52 -17657.117 -17657.117 277.79955 277.79955 44100.353 44100.353 45.121741 45.121741 Loop time of 466.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.547 hours/ns, 2.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.41 | 465.41 | 465.41 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 0.03 Output | 0.00018959 | 0.00018959 | 0.00018959 | 0.0 | 0.00 Modify | 0.71726 | 0.71726 | 0.71726 | 0.0 | 0.15 Other | | 0.09864 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358574 ave 358574 max 358574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358574 Ave neighs/atom = 89.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931378303298, Press = 0.180734795514799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17513.52 -17513.52 -17657.117 -17657.117 277.79955 277.79955 44100.353 44100.353 45.121741 45.121741 116000 -17521.651 -17521.651 -17657.439 -17657.439 262.69082 262.69082 44117.767 44117.767 -906.28607 -906.28607 Loop time of 465.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.269 hours/ns, 2.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.4 | 464.4 | 464.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.03 Output | 0.00024232 | 0.00024232 | 0.00024232 | 0.0 | 0.00 Modify | 0.71928 | 0.71928 | 0.71928 | 0.0 | 0.15 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358198 ave 358198 max 358198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358198 Ave neighs/atom = 89.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92162275779, Press = -0.162741532049704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17521.651 -17521.651 -17657.439 -17657.439 262.69082 262.69082 44117.767 44117.767 -906.28607 -906.28607 117000 -17515.506 -17515.506 -17656.745 -17656.745 273.23552 273.23552 44050.595 44050.595 2135.0053 2135.0053 Loop time of 464.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.071 hours/ns, 2.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.69 | 463.69 | 463.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14408 | 0.14408 | 0.14408 | 0.0 | 0.03 Output | 0.00024469 | 0.00024469 | 0.00024469 | 0.0 | 0.00 Modify | 0.71901 | 0.71901 | 0.71901 | 0.0 | 0.15 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358184 ave 358184 max 358184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358184 Ave neighs/atom = 89.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91411426062, Press = -0.205424763465383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17515.506 -17515.506 -17656.745 -17656.745 273.23552 273.23552 44050.595 44050.595 2135.0053 2135.0053 118000 -17516.937 -17516.937 -17656.706 -17656.706 270.39215 270.39215 44106.6 44106.6 -332.22863 -332.22863 Loop time of 458.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.378 hours/ns, 2.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.62 | 457.62 | 457.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14149 | 0.14149 | 0.14149 | 0.0 | 0.03 Output | 0.00019468 | 0.00019468 | 0.00019468 | 0.0 | 0.00 Modify | 0.69757 | 0.69757 | 0.69757 | 0.0 | 0.15 Other | | 0.09951 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359410 ave 359410 max 359410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359410 Ave neighs/atom = 89.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900430110618, Press = 0.653083766561064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17516.937 -17516.937 -17656.706 -17656.706 270.39215 270.39215 44106.6 44106.6 -332.22863 -332.22863 119000 -17519.506 -17519.506 -17657.916 -17657.916 267.76317 267.76317 44122.278 44122.278 -1118.3647 -1118.3647 Loop time of 461.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.259 hours/ns, 2.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.78 | 460.78 | 460.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 0.03 Output | 0.00019093 | 0.00019093 | 0.00019093 | 0.0 | 0.00 Modify | 0.70817 | 0.70817 | 0.70817 | 0.0 | 0.15 Other | | 0.09974 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358654 ave 358654 max 358654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358654 Ave neighs/atom = 89.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902182317297, Press = -0.165493028808511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17519.506 -17519.506 -17657.916 -17657.916 267.76317 267.76317 44122.278 44122.278 -1118.3647 -1118.3647 120000 -17514.734 -17514.734 -17655.861 -17655.861 273.0186 273.0186 44077.627 44077.627 1031.4625 1031.4625 Loop time of 466.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.492 hours/ns, 2.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.21 | 465.21 | 465.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.03 Output | 0.00019173 | 0.00019173 | 0.00019173 | 0.0 | 0.00 Modify | 0.71828 | 0.71828 | 0.71828 | 0.0 | 0.15 Other | | 0.1011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358110 ave 358110 max 358110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358110 Ave neighs/atom = 89.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897948504133, Press = -0.0333559114607827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17514.734 -17514.734 -17655.861 -17655.861 273.0186 273.0186 44077.627 44077.627 1031.4625 1031.4625 121000 -17516.332 -17516.332 -17656.636 -17656.636 271.42788 271.42788 44114.089 44114.089 -606.68602 -606.68602 Loop time of 468.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.149 hours/ns, 2.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.56 | 467.56 | 467.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.03 Output | 0.0001898 | 0.0001898 | 0.0001898 | 0.0 | 0.00 Modify | 0.72927 | 0.72927 | 0.72927 | 0.0 | 0.16 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359142 ave 359142 max 359142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359142 Ave neighs/atom = 89.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885151096719, Press = 0.184802259300897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17516.332 -17516.332 -17656.636 -17656.636 271.42788 271.42788 44114.089 44114.089 -606.68602 -606.68602 122000 -17518.732 -17518.732 -17657.207 -17657.207 267.88903 267.88903 44111.089 44111.089 -595.99736 -595.99736 Loop time of 472.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.306 hours/ns, 2.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.71 | 471.71 | 471.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.03 Output | 0.00026877 | 0.00026877 | 0.00026877 | 0.0 | 0.00 Modify | 0.73749 | 0.73749 | 0.73749 | 0.0 | 0.16 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358346 ave 358346 max 358346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358346 Ave neighs/atom = 89.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880624965016, Press = -0.358199392123072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17518.732 -17518.732 -17657.207 -17657.207 267.88903 267.88903 44111.089 44111.089 -595.99736 -595.99736 123000 -17513.789 -17513.789 -17657.172 -17657.172 277.38496 277.38496 44057.431 44057.431 1806.3465 1806.3465 Loop time of 470.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.776 hours/ns, 2.124 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 | 469.81 | 469.81 | 469.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.03 Output | 0.00019408 | 0.00019408 | 0.00019408 | 0.0 | 0.00 Modify | 0.7323 | 0.7323 | 0.7323 | 0.0 | 0.16 Other | | 0.1017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358352 ave 358352 max 358352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358352 Ave neighs/atom = 89.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876904230182, Press = 0.0960471891760862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17513.789 -17513.789 -17657.172 -17657.172 277.38496 277.38496 44057.431 44057.431 1806.3465 1806.3465 124000 -17515.557 -17515.557 -17656.883 -17656.883 273.40381 273.40381 44132.675 44132.675 -1289.4959 -1289.4959 Loop time of 462.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.352 hours/ns, 2.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.11 | 461.11 | 461.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.03 Output | 0.00025071 | 0.00025071 | 0.00025071 | 0.0 | 0.00 Modify | 0.71501 | 0.71501 | 0.71501 | 0.0 | 0.15 Other | | 0.09988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359202 ave 359202 max 359202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359202 Ave neighs/atom = 89.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881011842194, Press = 0.211713023001394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17515.557 -17515.557 -17656.883 -17656.883 273.40381 273.40381 44132.675 44132.675 -1289.4959 -1289.4959 125000 -17517.251 -17517.251 -17658.281 -17658.281 272.8327 272.8327 44086.552 44086.552 436.77002 436.77002 Loop time of 468.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.112 hours/ns, 2.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.43 | 467.43 | 467.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14434 | 0.14434 | 0.14434 | 0.0 | 0.03 Output | 0.00020234 | 0.00020234 | 0.00020234 | 0.0 | 0.00 Modify | 0.73085 | 0.73085 | 0.73085 | 0.0 | 0.16 Other | | 0.1008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357760 ave 357760 max 357760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357760 Ave neighs/atom = 89.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900049329137, Press = -0.379337724882069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17517.251 -17517.251 -17658.281 -17658.281 272.8327 272.8327 44086.552 44086.552 436.77002 436.77002 126000 -17511.982 -17511.982 -17657.595 -17657.595 281.69822 281.69822 44079.625 44079.625 873.75661 873.75661 Loop time of 457.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.130 hours/ns, 2.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.72 | 456.72 | 456.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.03 Output | 0.00019095 | 0.00019095 | 0.00019095 | 0.0 | 0.00 Modify | 0.70281 | 0.70281 | 0.70281 | 0.0 | 0.15 Other | | 0.09909 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358434 ave 358434 max 358434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358434 Ave neighs/atom = 89.6085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907791811467, Press = 0.321691200504787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17511.982 -17511.982 -17657.595 -17657.595 281.69822 281.69822 44079.625 44079.625 873.75661 873.75661 127000 -17517.858 -17517.858 -17657.879 -17657.879 270.88186 270.88186 44121.66 44121.66 -1036.4556 -1036.4556 Loop time of 459.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.646 hours/ns, 2.176 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 | 458.58 | 458.58 | 458.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14308 | 0.14308 | 0.14308 | 0.0 | 0.03 Output | 0.00018967 | 0.00018967 | 0.00018967 | 0.0 | 0.00 Modify | 0.70463 | 0.70463 | 0.70463 | 0.0 | 0.15 Other | | 0.09936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358714 ave 358714 max 358714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358714 Ave neighs/atom = 89.6785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91726719758, Press = 0.00937771018961956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17517.858 -17517.858 -17657.879 -17657.879 270.88186 270.88186 44121.66 44121.66 -1036.4556 -1036.4556 128000 -17512.618 -17512.618 -17653.548 -17653.548 272.63927 272.63927 44101.914 44101.914 275.85887 275.85887 Loop time of 463.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.858 hours/ns, 2.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.93 | 462.93 | 462.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.03 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.71412 | 0.71412 | 0.71412 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357828 ave 357828 max 357828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357828 Ave neighs/atom = 89.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932941438195, Press = -0.0710661408902034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17512.618 -17512.618 -17653.548 -17653.548 272.63927 272.63927 44101.914 44101.914 275.85887 275.85887 129000 -17516.941 -17516.941 -17656.608 -17656.608 270.19501 270.19501 44093.041 44093.041 351.31874 351.31874 Loop time of 466.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.479 hours/ns, 2.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.16 | 465.16 | 465.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.03 Output | 0.00019215 | 0.00019215 | 0.00019215 | 0.0 | 0.00 Modify | 0.71999 | 0.71999 | 0.71999 | 0.0 | 0.15 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358958 ave 358958 max 358958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358958 Ave neighs/atom = 89.7395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948639837996, Press = 0.0599052966369531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17516.941 -17516.941 -17656.608 -17656.608 270.19501 270.19501 44093.041 44093.041 351.31874 351.31874 130000 -17512.556 -17512.556 -17654.851 -17654.851 275.27911 275.27911 44122.831 44122.831 -629.50131 -629.50131 Loop time of 462.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.500 hours/ns, 2.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.64 | 461.64 | 461.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 0.03 Output | 0.00018952 | 0.00018952 | 0.00018952 | 0.0 | 0.00 Modify | 0.71288 | 0.71288 | 0.71288 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358760 ave 358760 max 358760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358760 Ave neighs/atom = 89.69 Neighbor list builds = 0 Dangerous builds = 0 44100.3526813562 LAMMPS calculation completed