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. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572 Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572) create_atoms CPU = 0.009 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 153642.474252245 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/SM_714124634215_000#item-citation - pair reaxff command: - fix qeq/reaxff command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 893.6 | 893.6 | 893.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -830701.27 -36022.616 -838644.73 -36367.077 333.15 333.15 153642.47 153642.47 2363.3917 2394.7067 1000 -822024.78 -35646.368 -830275.22 -36004.141 346.025 346.025 153401.14 153401.14 464.00244 470.15047 Loop time of 1833.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 509.261 hours/ns, 0.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1457.4 | 1457.4 | 1457.4 | 0.0 | 79.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46844 | 0.46844 | 0.46844 | 0.0 | 0.03 Output | 0.00060944 | 0.00060944 | 0.00060944 | 0.0 | 0.00 Modify | 375.3 | 375.3 | 375.3 | 0.0 | 20.47 Other | | 0.1969 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15171 ave 15171 max 15171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8731e+06 ave 1.8731e+06 max 1.8731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1873098 Ave neighs/atom = 234.13725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -822024.78 -35646.368 -830275.22 -36004.141 346.025 346.025 153401.14 153401.14 464.00244 470.15047 2000 -822982.96 -35687.918 -830338.97 -36006.905 308.51227 308.51227 153532.64 153532.64 -747.63041 -757.53651 Loop time of 1749.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 485.860 hours/ns, 0.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1384.7 | 1384.7 | 1384.7 | 0.0 | 79.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46193 | 0.46193 | 0.46193 | 0.0 | 0.03 Output | 0.00035556 | 0.00035556 | 0.00035556 | 0.0 | 0.00 Modify | 363.78 | 363.78 | 363.78 | 0.0 | 20.80 Other | | 0.1863 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15801 ave 15801 max 15801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8336e+06 ave 1.8336e+06 max 1.8336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833599 Ave neighs/atom = 229.19987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -822982.96 -35687.918 -830338.97 -36006.905 308.51227 308.51227 153532.64 153532.64 -747.63041 -757.53651 3000 -822374.85 -35661.549 -830471.04 -36012.632 339.55532 339.55532 153509.85 153509.85 -191.24891 -193.78296 Loop time of 1687.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 468.756 hours/ns, 0.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1330.6 | 1330.6 | 1330.6 | 0.0 | 78.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44906 | 0.44906 | 0.44906 | 0.0 | 0.03 Output | 0.00033275 | 0.00033275 | 0.00033275 | 0.0 | 0.00 Modify | 356.24 | 356.24 | 356.24 | 0.0 | 21.11 Other | | 0.1827 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15863 ave 15863 max 15863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83304e+06 ave 1.83304e+06 max 1.83304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833040 Ave neighs/atom = 229.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -822374.85 -35661.549 -830471.04 -36012.632 339.55532 339.55532 153509.85 153509.85 -191.24891 -193.78296 4000 -822811.52 -35680.484 -830628.86 -36019.476 327.86072 327.86072 153583.76 153583.76 -652.12282 -660.76345 Loop time of 1667.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 463.220 hours/ns, 0.600 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 | 1315.8 | 1315.8 | 1315.8 | 0.0 | 78.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43738 | 0.43738 | 0.43738 | 0.0 | 0.03 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 351.16 | 351.16 | 351.16 | 0.0 | 21.06 Other | | 0.1846 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15718 ave 15718 max 15718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83129e+06 ave 1.83129e+06 max 1.83129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831293 Ave neighs/atom = 228.91162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -824714.06 -35762.986 -831530.93 -36058.594 285.90061 285.90061 153587.82 153587.82 -497.92134 -504.5188 5000 -824534.69 -35755.208 -831458.42 -36055.449 290.38222 290.38222 153548.78 153548.78 -216.19235 -219.0569 Loop time of 1825.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 507.218 hours/ns, 0.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1450.4 | 1450.4 | 1450.4 | 0.0 | 79.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47917 | 0.47917 | 0.47917 | 0.0 | 0.03 Output | 0.00027428 | 0.00027428 | 0.00027428 | 0.0 | 0.00 Modify | 374.86 | 374.86 | 374.86 | 0.0 | 20.53 Other | | 0.1973 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15838 ave 15838 max 15838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83144e+06 ave 1.83144e+06 max 1.83144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831445 Ave neighs/atom = 228.93062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.398030870868, Press = 57.9687736126822 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -824534.69 -35755.208 -831458.42 -36055.449 290.38222 290.38222 153548.78 153548.78 -216.19235 -219.0569 6000 -824571.13 -35756.788 -831463.12 -36055.653 289.0512 289.0512 153559.9 153559.9 -275.52612 -279.17684 Loop time of 1830.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 508.467 hours/ns, 0.546 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 | 1454.7 | 1454.7 | 1454.7 | 0.0 | 79.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48307 | 0.48307 | 0.48307 | 0.0 | 0.03 Output | 0.00041696 | 0.00041696 | 0.00041696 | 0.0 | 0.00 Modify | 375.14 | 375.14 | 375.14 | 0.0 | 20.49 Other | | 0.199 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15766 ave 15766 max 15766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83153e+06 ave 1.83153e+06 max 1.83153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831526 Ave neighs/atom = 228.94075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788317914917, Press = 15.4107438735356 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -824571.13 -35756.788 -831463.12 -36055.653 289.0512 289.0512 153559.9 153559.9 -275.52612 -279.17684 7000 -824667.26 -35760.957 -831596.8 -36061.45 290.62626 290.62626 153567.43 153567.43 -370.04501 -374.9481 Loop time of 1884.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 523.413 hours/ns, 0.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1497.8 | 1497.8 | 1497.8 | 0.0 | 79.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49734 | 0.49734 | 0.49734 | 0.0 | 0.03 Output | 0.00038777 | 0.00038777 | 0.00038777 | 0.0 | 0.00 Modify | 385.75 | 385.75 | 385.75 | 0.0 | 20.47 Other | | 0.2037 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15724 ave 15724 max 15724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83068e+06 ave 1.83068e+06 max 1.83068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1830679 Ave neighs/atom = 228.83488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297476268109, Press = 23.9125659881616 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -824667.26 -35760.957 -831596.8 -36061.45 290.62626 290.62626 153567.43 153567.43 -370.04501 -374.9481 8000 -824464.42 -35752.161 -831567.51 -36060.18 297.90448 297.90448 153449.26 153449.26 483.52718 489.93392 Loop time of 1911.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 531.109 hours/ns, 0.523 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1522.1 | 1522.1 | 1522.1 | 0.0 | 79.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49815 | 0.49815 | 0.49815 | 0.0 | 0.03 Output | 0.00035863 | 0.00035863 | 0.00035863 | 0.0 | 0.00 Modify | 389.23 | 389.23 | 389.23 | 0.0 | 20.36 Other | | 0.2026 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15841 ave 15841 max 15841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83125e+06 ave 1.83125e+06 max 1.83125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831253 Ave neighs/atom = 228.90662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145550273593, Press = 6.74842383997618 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -824464.42 -35752.161 -831567.51 -36060.18 297.90448 297.90448 153449.26 153449.26 483.52719 489.93392 9000 -824717.29 -35763.126 -831500.93 -36057.293 284.50664 284.50664 153523.67 153523.67 -125.17562 -126.8342 Loop time of 1743.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.050 ns/day, 484.208 hours/ns, 0.574 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 | 1377.3 | 1377.3 | 1377.3 | 0.0 | 79.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45983 | 0.45983 | 0.45983 | 0.0 | 0.03 Output | 0.0003871 | 0.0003871 | 0.0003871 | 0.0 | 0.00 Modify | 365.17 | 365.17 | 365.17 | 0.0 | 20.95 Other | | 0.1887 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15778 ave 15778 max 15778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83312e+06 ave 1.83312e+06 max 1.83312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833119 Ave neighs/atom = 229.13987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.102945130037, Press = 1.65058655495047 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -824717.29 -35763.126 -831500.93 -36057.293 284.50664 284.50664 153523.67 153523.67 -125.17562 -126.8342 10000 -824496.11 -35753.535 -831578.61 -36060.661 297.04098 297.04098 153495.75 153495.75 220.53321 223.45528 Loop time of 1801.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 500.508 hours/ns, 0.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1429.4 | 1429.4 | 1429.4 | 0.0 | 79.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46826 | 0.46826 | 0.46826 | 0.0 | 0.03 Output | 0.00029034 | 0.00029034 | 0.00029034 | 0.0 | 0.00 Modify | 371.79 | 371.79 | 371.79 | 0.0 | 20.63 Other | | 0.192 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83245e+06 ave 1.83245e+06 max 1.83245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832454 Ave neighs/atom = 229.05675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186505300252, Press = 4.27389857232256 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -824496.11 -35753.535 -831578.61 -36060.661 297.04098 297.04098 153495.75 153495.75 220.53321 223.45528 11000 -824506.03 -35753.965 -831658.04 -36064.106 299.9566 299.9566 153411.16 153411.16 829.01525 839.9997 Loop time of 1643.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 456.581 hours/ns, 0.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1293.9 | 1293.9 | 1293.9 | 0.0 | 78.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43704 | 0.43704 | 0.43704 | 0.0 | 0.03 Output | 0.00027652 | 0.00027652 | 0.00027652 | 0.0 | 0.00 Modify | 349.2 | 349.2 | 349.2 | 0.0 | 21.24 Other | | 0.1776 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15739 ave 15739 max 15739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83191e+06 ave 1.83191e+06 max 1.83191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831913 Ave neighs/atom = 228.98913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265469626599, Press = 3.06151346887262 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -824506.03 -35753.965 -831658.04 -36064.106 299.9566 299.9566 153411.16 153411.16 829.01525 839.9997 12000 -824586.32 -35757.447 -831554.39 -36059.611 292.24198 292.24198 153511.75 153511.75 20.956887 21.234566 Loop time of 1801.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 500.385 hours/ns, 0.555 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 | 1427.1 | 1427.1 | 1427.1 | 0.0 | 79.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47101 | 0.47101 | 0.47101 | 0.0 | 0.03 Output | 0.00037786 | 0.00037786 | 0.00037786 | 0.0 | 0.00 Modify | 373.65 | 373.65 | 373.65 | 0.0 | 20.74 Other | | 0.1922 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15789 ave 15789 max 15789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83255e+06 ave 1.83255e+06 max 1.83255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832551 Ave neighs/atom = 229.06887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396417537828, Press = -2.02942049008523 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -824586.32 -35757.447 -831554.39 -36059.611 292.24198 292.24198 153511.75 153511.75 20.956887 21.234566 13000 -824683.57 -35761.664 -831498.79 -36057.2 285.83135 285.83135 153498.86 153498.86 102.90373 104.2672 Loop time of 1885.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 523.833 hours/ns, 0.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.3 | 1489.3 | 1489.3 | 0.0 | 79.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49049 | 0.49049 | 0.49049 | 0.0 | 0.03 Output | 0.00041387 | 0.00041387 | 0.00041387 | 0.0 | 0.00 Modify | 381.64 | 381.64 | 381.64 | 0.0 | 20.39 Other | | 0.1989 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15778 ave 15778 max 15778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82937e+06 ave 1.82937e+06 max 1.82937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1829371 Ave neighs/atom = 228.67138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606472440688, Press = 0.438897891608846 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -823656.98 -35717.147 -831146.55 -36041.925 314.11371 314.11371 153419.34 153419.34 566.49 573.99599 14000 -823547 -35712.377 -831088.22 -36039.396 316.28011 316.28011 153630.62 153630.62 -651.73208 -660.36753 Loop time of 1933.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 537.116 hours/ns, 0.517 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1539.4 | 1539.4 | 1539.4 | 0.0 | 79.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50698 | 0.50698 | 0.50698 | 0.0 | 0.03 Output | 0.00039576 | 0.00039576 | 0.00039576 | 0.0 | 0.00 Modify | 393.49 | 393.49 | 393.49 | 0.0 | 20.35 Other | | 0.2021 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15765 ave 15765 max 15765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83375e+06 ave 1.83375e+06 max 1.83375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833751 Ave neighs/atom = 229.21887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533519625788, Press = 2.90801713971607 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -823547 -35712.377 -831088.22 -36039.396 316.28011 316.28011 153630.62 153630.62 -651.73208 -660.36753 15000 -823679.19 -35718.11 -831032.77 -36036.991 308.4101 308.4101 153477.23 153477.23 121.87632 123.49118 Loop time of 1909.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 530.404 hours/ns, 0.524 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.4 | 1520.4 | 1520.4 | 0.0 | 79.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50168 | 0.50168 | 0.50168 | 0.0 | 0.03 Output | 0.00034319 | 0.00034319 | 0.00034319 | 0.0 | 0.00 Modify | 388.31 | 388.31 | 388.31 | 0.0 | 20.34 Other | | 0.2019 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15753 ave 15753 max 15753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83053e+06 ave 1.83053e+06 max 1.83053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1830532 Ave neighs/atom = 228.8165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49375946432, Press = 3.05933018237113 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -823679.19 -35718.11 -831032.77 -36036.991 308.4101 308.4101 153477.23 153477.23 121.87632 123.49118 16000 -823493.63 -35710.063 -831012.58 -36036.116 315.34611 315.34611 153583.54 153583.54 -438.54438 -444.35509 Loop time of 1817.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 504.857 hours/ns, 0.550 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 | 1442.1 | 1442.1 | 1442.1 | 0.0 | 79.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47747 | 0.47747 | 0.47747 | 0.0 | 0.03 Output | 0.00026978 | 0.00026978 | 0.00026978 | 0.0 | 0.00 Modify | 374.76 | 374.76 | 374.76 | 0.0 | 20.62 Other | | 0.1905 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83291e+06 ave 1.83291e+06 max 1.83291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832909 Ave neighs/atom = 229.11363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46538262743, Press = 1.1356007811565 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -823493.63 -35710.063 -831012.58 -36036.116 315.34611 315.34611 153583.54 153583.54 -438.54438 -444.35509 17000 -823618.54 -35715.48 -831058.28 -36038.097 312.02365 312.02365 153343.2 153343.2 978.58977 991.55608 Loop time of 1839.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 510.862 hours/ns, 0.544 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1460.8 | 1460.8 | 1460.8 | 0.0 | 79.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47761 | 0.47761 | 0.47761 | 0.0 | 0.03 Output | 0.00032941 | 0.00032941 | 0.00032941 | 0.0 | 0.00 Modify | 377.65 | 377.65 | 377.65 | 0.0 | 20.53 Other | | 0.1945 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15741 ave 15741 max 15741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83078e+06 ave 1.83078e+06 max 1.83078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1830781 Ave neighs/atom = 228.84762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444581625474, Press = 1.40277797119719 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -823618.54 -35715.48 -831058.28 -36038.097 312.02365 312.02365 153343.2 153343.2 978.58977 991.55608 18000 -823670.26 -35717.723 -831119.65 -36040.759 312.42875 312.42875 153529.26 153529.26 -11.721447 -11.876756 Loop time of 1780.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 494.480 hours/ns, 0.562 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 | 1410.9 | 1410.9 | 1410.9 | 0.0 | 79.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46199 | 0.46199 | 0.46199 | 0.0 | 0.03 Output | 0.0003129 | 0.0003129 | 0.0003129 | 0.0 | 0.00 Modify | 368.56 | 368.56 | 368.56 | 0.0 | 20.70 Other | | 0.1897 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15883 ave 15883 max 15883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83519e+06 ave 1.83519e+06 max 1.83519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835188 Ave neighs/atom = 229.3985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404009516534, Press = 1.12697707624751 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -823670.26 -35717.723 -831119.65 -36040.759 312.42875 312.42875 153529.26 153529.26 -11.721447 -11.876756 19000 -823688.13 -35718.498 -831252.44 -36046.517 317.24836 317.24836 153455.45 153455.45 461.49842 467.61328 Loop time of 1906.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 529.469 hours/ns, 0.525 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 | 1517.8 | 1517.8 | 1517.8 | 0.0 | 79.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49945 | 0.49945 | 0.49945 | 0.0 | 0.03 Output | 0.00040745 | 0.00040745 | 0.00040745 | 0.0 | 0.00 Modify | 387.61 | 387.61 | 387.61 | 0.0 | 20.34 Other | | 0.2007 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15816 ave 15816 max 15816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83169e+06 ave 1.83169e+06 max 1.83169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831689 Ave neighs/atom = 228.96113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414421998832, Press = 0.833080535295642 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -823688.13 -35718.498 -831252.44 -36046.517 317.24836 317.24836 153455.45 153455.45 461.49842 467.61328 20000 -823458.89 -35708.557 -831081.43 -36039.102 319.69045 319.69045 153583.5 153583.5 -387.49853 -392.63289 Loop time of 1916.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 532.489 hours/ns, 0.522 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 | 1526.7 | 1526.7 | 1526.7 | 0.0 | 79.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50405 | 0.50405 | 0.50405 | 0.0 | 0.03 Output | 0.00030919 | 0.00030919 | 0.00030919 | 0.0 | 0.00 Modify | 389.52 | 389.52 | 389.52 | 0.0 | 20.32 Other | | 0.2017 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15780 ave 15780 max 15780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83266e+06 ave 1.83266e+06 max 1.83266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832657 Ave neighs/atom = 229.08212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453568124311, Press = 0.086348533374952 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -823458.89 -35708.557 -831081.43 -36039.102 319.69045 319.69045 153583.5 153583.5 -387.49853 -392.63289 21000 -823586.91 -35714.108 -830976.24 -36034.54 309.90966 309.90966 153539.39 153539.39 -246.09515 -249.35591 Loop time of 1873.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 520.375 hours/ns, 0.534 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 | 1489.9 | 1489.9 | 1489.9 | 0.0 | 79.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48705 | 0.48705 | 0.48705 | 0.0 | 0.03 Output | 0.00027209 | 0.00027209 | 0.00027209 | 0.0 | 0.00 Modify | 382.72 | 382.72 | 382.72 | 0.0 | 20.43 Other | | 0.1985 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15749 ave 15749 max 15749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83115e+06 ave 1.83115e+06 max 1.83115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831150 Ave neighs/atom = 228.89375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400106429126, Press = 0.763495560258108 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -823586.91 -35714.108 -830976.24 -36034.54 309.90966 309.90966 153539.39 153539.39 -246.09515 -249.35591 22000 -823635.75 -35716.226 -831122.71 -36040.892 314.00423 314.00423 153547.55 153547.55 -195.78794 -198.38213 Loop time of 1630.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 453.047 hours/ns, 0.613 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1283.9 | 1283.9 | 1283.9 | 0.0 | 78.72 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50621 | 0.50621 | 0.50621 | 0.0 | 0.03 Output | 0.00034455 | 0.00034455 | 0.00034455 | 0.0 | 0.00 Modify | 392.73 | 392.73 | 392.73 | 0.0 | 20.34 Other | | 0.2027 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15880 ave 15880 max 15880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83141e+06 ave 1.83141e+06 max 1.83141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831406 Ave neighs/atom = 228.92575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042944445779, Press = -2.59586607270263 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -822630.43 -35672.631 -830544.75 -36015.829 331.9278 331.9278 153468.83 153468.83 83.050522 84.150942 23000 -822545.98 -35668.969 -830513.45 -36014.471 334.1567 334.1567 153411.96 153411.96 328.25022 332.59953 Loop time of 1781.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 494.867 hours/ns, 0.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1410.9 | 1410.9 | 1410.9 | 0.0 | 79.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46884 | 0.46884 | 0.46884 | 0.0 | 0.03 Output | 0.00032805 | 0.00032805 | 0.00032805 | 0.0 | 0.00 Modify | 369.95 | 369.95 | 369.95 | 0.0 | 20.77 Other | | 0.189 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15895 ave 15895 max 15895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83341e+06 ave 1.83341e+06 max 1.83341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833413 Ave neighs/atom = 229.17663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037415211785, Press = -1.46493985158981 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -822545.98 -35668.969 -830513.45 -36014.471 334.1567 334.1567 153411.96 153411.96 328.25022 332.59953 24000 -822812.14 -35680.511 -830585.25 -36017.585 326.0054 326.0054 153489.77 153489.77 -101.01348 -102.35191 Loop time of 1920.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 533.444 hours/ns, 0.521 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1529.9 | 1529.9 | 1529.9 | 0.0 | 79.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50041 | 0.50041 | 0.50041 | 0.0 | 0.03 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 389.84 | 389.84 | 389.84 | 0.0 | 20.30 Other | | 0.2003 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15830 ave 15830 max 15830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83397e+06 ave 1.83397e+06 max 1.83397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833973 Ave neighs/atom = 229.24662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016868204288, Press = -0.789695899127906 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -822812.14 -35680.511 -830585.25 -36017.585 326.0054 326.0054 153489.77 153489.77 -101.01348 -102.35191 25000 -822703.08 -35675.782 -830527.11 -36015.064 328.14121 328.14121 153591.05 153591.05 -715.55149 -725.03254 Loop time of 1827.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 507.516 hours/ns, 0.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1449.2 | 1449.2 | 1449.2 | 0.0 | 79.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47944 | 0.47944 | 0.47944 | 0.0 | 0.03 Output | 0.00031472 | 0.00031472 | 0.00031472 | 0.0 | 0.00 Modify | 377.17 | 377.17 | 377.17 | 0.0 | 20.64 Other | | 0.1942 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15883 ave 15883 max 15883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83311e+06 ave 1.83311e+06 max 1.83311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1833107 Ave neighs/atom = 229.13837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.040004326275, Press = -1.18177316150536 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -822703.08 -35675.782 -830527.11 -36015.064 328.14121 328.14121 153591.05 153591.05 -715.55149 -725.03254 26000 -822419.04 -35663.465 -830478.36 -36012.95 338.00902 338.00902 153548.55 153548.55 -396.4428 -401.69567 Loop time of 1657.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 460.281 hours/ns, 0.603 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 | 1306.4 | 1306.4 | 1306.4 | 0.0 | 78.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43651 | 0.43651 | 0.43651 | 0.0 | 0.03 Output | 0.00027154 | 0.00027154 | 0.00027154 | 0.0 | 0.00 Modify | 350.04 | 350.04 | 350.04 | 0.0 | 21.12 Other | | 0.1809 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15787 ave 15787 max 15787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83181e+06 ave 1.83181e+06 max 1.83181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1831814 Ave neighs/atom = 228.97675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083491776182, Press = -1.9184634431095 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -822419.04 -35663.465 -830478.36 -36012.95 338.00902 338.00902 153548.55 153548.55 -396.4428 -401.69567 27000 -822753.99 -35677.989 -830659.83 -36020.819 331.57225 331.57225 153312.35 153312.35 1000.9018 1014.1637 Loop time of 1696.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 471.234 hours/ns, 0.589 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1339.5 | 1339.5 | 1339.5 | 0.0 | 78.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44951 | 0.44951 | 0.44951 | 0.0 | 0.03 Output | 0.00029506 | 0.00029506 | 0.00029506 | 0.0 | 0.00 Modify | 356.32 | 356.32 | 356.32 | 0.0 | 21.00 Other | | 0.1838 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15822 ave 15822 max 15822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83227e+06 ave 1.83227e+06 max 1.83227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832268 Ave neighs/atom = 229.0335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086065899231, Press = -1.24087853510662 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -822753.99 -35677.989 -830659.83 -36020.819 331.57225 331.57225 153312.35 153312.35 1000.9018 1014.1637 28000 -822663.33 -35674.058 -830560.09 -36016.494 331.19159 331.19159 153476.97 153476.97 -72.192671 -73.149224 Loop time of 1879.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 522.198 hours/ns, 0.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.3 | 1493.3 | 1493.3 | 0.0 | 79.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50345 | 0.50345 | 0.50345 | 0.0 | 0.03 Output | 0.00032084 | 0.00032084 | 0.00032084 | 0.0 | 0.00 Modify | 385.89 | 385.89 | 385.89 | 0.0 | 20.53 Other | | 0.2005 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15829 ave 15829 max 15829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83585e+06 ave 1.83585e+06 max 1.83585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835854 Ave neighs/atom = 229.48175 Neighbor list builds = 0 Dangerous builds = 0 153482.385913286 LAMMPS calculation completed