LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.498893 41.498893 41.498893) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 71467.6581403221 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.859 | 6.859 | 6.859 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15283.029 -15283.029 -15444.9 -15444.9 313.15 313.15 71467.658 71467.658 2419.2586 2419.2586 1000 -15117.708 -15117.708 -15285.843 -15285.843 325.26752 325.26752 72723.373 72723.373 387.94107 387.94107 Loop time of 20.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.240 ns/day, 5.660 hours/ns, 49.079 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.024 | 20.024 | 20.024 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090927 | 0.090927 | 0.090927 | 0.0 | 0.45 Output | 7.45e-05 | 7.45e-05 | 7.45e-05 | 0.0 | 0.00 Modify | 0.23876 | 0.23876 | 0.23876 | 0.0 | 1.17 Other | | 0.02126 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268000.0 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268000 Ave neighs/atom = 67.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15117.708 -15117.708 -15285.843 -15285.843 325.26752 325.26752 72723.373 72723.373 387.94107 387.94107 2000 -15137.291 -15137.291 -15293.116 -15293.116 301.45485 301.45485 72641.971 72641.971 883.51105 883.51105 Loop time of 20.9386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.126 ns/day, 5.816 hours/ns, 47.759 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04172 | 0.04172 | 0.04172 | 0.0 | 0.20 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.20622 | 0.20622 | 0.20622 | 0.0 | 0.98 Other | | 0.03903 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025.00 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269407.0 ave 269407 max 269407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269407 Ave neighs/atom = 67.351750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15137.291 -15137.291 -15293.116 -15293.116 301.45485 301.45485 72641.971 72641.971 883.51105 883.51105 3000 -15129.082 -15129.082 -15290.724 -15290.724 312.70824 312.70824 72691.883 72691.883 336.95534 336.95534 Loop time of 20.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.730 hours/ns, 48.474 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.396 | 20.396 | 20.396 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041791 | 0.041791 | 0.041791 | 0.0 | 0.20 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.83 Other | | 0.02121 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045.00 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269523.0 ave 269523 max 269523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269523 Ave neighs/atom = 67.380750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15129.082 -15129.082 -15290.724 -15290.724 312.70824 312.70824 72691.883 72691.883 336.95534 336.95534 4000 -15125.479 -15125.479 -15288.632 -15288.632 315.62914 315.62914 72720.988 72720.988 -75.1957 -75.1957 Loop time of 22.1766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.093 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.89 | 21.89 | 21.89 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04324 | 0.04324 | 0.04324 | 0.0 | 0.19 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.21223 | 0.21223 | 0.21223 | 0.0 | 0.96 Other | | 0.03096 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060.00 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269459.0 ave 269459 max 269459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269459 Ave neighs/atom = 67.364750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15125.479 -15125.479 -15288.632 -15288.632 315.62914 315.62914 72720.988 72720.988 -75.1957 -75.1957 5000 -15129.192 -15129.192 -15293.137 -15293.137 317.16334 317.16334 72717.634 72717.634 -550.17694 -550.17694 Loop time of 19.497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.416 hours/ns, 51.290 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.237 | 19.237 | 19.237 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044075 | 0.044075 | 0.044075 | 0.0 | 0.23 Output | 7.65e-05 | 7.65e-05 | 7.65e-05 | 0.0 | 0.00 Modify | 0.19493 | 0.19493 | 0.19493 | 0.0 | 1.00 Other | | 0.02128 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035.00 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269320.0 ave 269320 max 269320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269320 Ave neighs/atom = 67.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.031444443995, Press = 260.655172487198 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15129.192 -15129.192 -15293.137 -15293.137 317.16334 317.16334 72717.634 72717.634 -550.17694 -550.17694 6000 -15132.621 -15132.621 -15292.055 -15292.055 308.4365 308.4365 72683.581 72683.581 295.00605 295.00605 Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.522 | 19.522 | 19.522 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042161 | 0.042161 | 0.042161 | 0.0 | 0.21 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21772 | 0.21772 | 0.21772 | 0.0 | 1.10 Other | | 0.02146 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007.00 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269436.0 ave 269436 max 269436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269436 Ave neighs/atom = 67.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929767620009, Press = 42.0026394543477 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15132.621 -15132.621 -15292.055 -15292.055 308.4365 308.4365 72683.581 72683.581 295.00605 295.00605 7000 -15128.692 -15128.692 -15293.416 -15293.416 318.66969 318.66969 72708.242 72708.242 -403.34224 -403.34224 Loop time of 22.0033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.448 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.737 | 21.737 | 21.737 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042009 | 0.042009 | 0.042009 | 0.0 | 0.19 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.9227 Other | | 0.02042 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050.00 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269351.0 ave 269351 max 269351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269351 Ave neighs/atom = 67.337750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109002557612, Press = -12.1141752890489 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15108.025 -15108.025 -15279.861 -15279.861 332.428 332.428 72830.319 72830.319 -1034.5538 -1034.5538 8000 -15107.814 -15107.814 -15282.612 -15282.612 338.15756 338.15756 72695.813 72695.813 1485.6933 1485.6933 Loop time of 22.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.334 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 0.24 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 1.02 Other | | 0.02094 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015.00 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269267.0 ave 269267 max 269267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269267 Ave neighs/atom = 67.316750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969756306467, Press = 1.3442368234342 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15107.814 -15107.814 -15282.612 -15282.612 338.15756 338.15756 72695.813 72695.813 1485.6933 1485.6933 9000 -15110.249 -15110.249 -15282.813 -15282.813 333.8373 333.8373 72672.413 72672.413 1946.6246 1946.6246 Loop time of 20.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.152 ns/day, 5.780 hours/ns, 48.059 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.566 | 20.566 | 20.566 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041903 | 0.041903 | 0.041903 | 0.0 | 0.20 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.86 Other | | 0.02081 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992.00 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269514.0 ave 269514 max 269514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269514 Ave neighs/atom = 67.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936711024241, Press = -4.21664995858093 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15110.249 -15110.249 -15282.813 -15282.813 333.8373 333.8373 72672.413 72672.413 1946.6246 1946.6246 10000 -15106.203 -15106.203 -15280.693 -15280.693 337.56457 337.56457 72715.265 72715.265 1313.0479 1313.0479 Loop time of 20.0802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075133 | 0.075133 | 0.075133 | 0.0 | 0.37 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21769 | 0.21769 | 0.21769 | 0.0 | 1.08 Other | | 0.02073 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269410.0 ave 269410 max 269410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269410 Ave neighs/atom = 67.352500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959049178209, Press = -3.94184835857379 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15106.203 -15106.203 -15280.693 -15280.693 337.56457 337.56457 72715.265 72715.265 1313.0479 1313.0479 11000 -15110.726 -15110.726 -15281.171 -15281.171 329.73685 329.73685 72676.137 72676.137 2105.6965 2105.6965 Loop time of 20.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041434 | 0.041434 | 0.041434 | 0.0 | 0.21 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.26962 | 0.26962 | 0.26962 | 0.0 | 1.35 Other | | 0.04061 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056.00 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269458.0 ave 269458 max 269458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269458 Ave neighs/atom = 67.364500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214761460049, Press = -0.416399278385109 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15110.726 -15110.726 -15281.171 -15281.171 329.73685 329.73685 72676.137 72676.137 2105.6965 2105.6965 12000 -15112.106 -15112.106 -15282.41 -15282.41 329.46358 329.46358 72702.758 72702.758 1324.1068 1324.1068 Loop time of 21.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.452 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.245 | 21.245 | 21.245 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041944 | 0.041944 | 0.041944 | 0.0 | 0.19 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.22038 | 0.22038 | 0.22038 | 0.0 | 1.02 Other | | 0.02065 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036.00 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269451.0 ave 269451 max 269451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269451 Ave neighs/atom = 67.362750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292377397923, Press = -3.20287227736531 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15112.106 -15112.106 -15282.41 -15282.41 329.46358 329.46358 72702.758 72702.758 1324.1068 1324.1068 13000 -15108.823 -15108.823 -15282.571 -15282.571 336.12647 336.12647 72724.646 72724.646 872.99988 872.99988 Loop time of 19.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.132 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041563 | 0.041563 | 0.041563 | 0.0 | 0.21 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.19668 | 0.19668 | 0.19668 | 0.0 | 0.99 Other | | 0.02125 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033.00 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269419.0 ave 269419 max 269419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269419 Ave neighs/atom = 67.354750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056952492441, Press = -3.7330351489957 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15108.823 -15108.823 -15282.571 -15282.571 336.12647 336.12647 72724.646 72724.646 872.99988 872.99988 14000 -15105.758 -15105.758 -15277.22 -15277.22 331.70555 331.70555 72886.353 72886.353 -1929.6934 -1929.6934 Loop time of 20.207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.488 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.908 | 19.908 | 19.908 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.20 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.23735 | 0.23735 | 0.23735 | 0.0 | 1.17 Other | | 0.02043 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269457.0 ave 269457 max 269457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269457 Ave neighs/atom = 67.364250 Neighbor list builds = 0 Dangerous builds = 0 flag: T2.999359556681, Press = 5.46042137359406 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15191.591 -15191.591 -15321.3 -15321.3 250.93037 250.93037 72504.36 72504.36 -313.34859 -313.34859 15000 -15193.946 -15193.946 -15322.974 -15322.974 249.61259 249.61259 72529.36 72529.36 -1175.7387 -1175.7387 Loop time of 19.1425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.240 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062061 | 0.062061 | 0.062061 | 0.0 | 0.32 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 1.09 Other | | 0.02108 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003.00 ave 6003 max 6003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269504.0 ave 269504 max 269504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269504 Ave neighs/atom = 67.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979233639577, Press = 2.84020044996435 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15193.946 -15193.946 -15322.974 -15322.974 249.61259 249.61259 72529.36 72529.36 -1175.7387 -1175.7387 16000 -15189.859 -15189.859 -15322.861 -15322.861 257.30247 257.30247 72525.911 72525.911 -985.85487 -985.85487 Loop time of 17.5762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.895 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.334 | 17.334 | 17.334 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04085 | 0.04085 | 0.04085 | 0.0 | 0.23 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18088 | 0.18088 | 0.18088 | 0.0 | 1.03 Other | | 0.02063 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990.00 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269500.0 ave 269500 max 269500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269500 Ave neighs/atom = 67.375000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043000122287, Press = 0.26950995203844 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15189.859 -15189.859 -15322.861 -15322.861 257.30247 257.30247 72525.911 72525.911 -985.85487 -985.85487 17000 -15191.325 -15191.325 -15322.526 -15322.526 253.81687 253.81687 72474.449 72474.449 282.79222 282.79222 Loop time of 16.9522 on 1 procs for 1000 steps with 4000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.989 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041267 | 0.041267 | 0.041267 | 0.0 | 0.24 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.17223 | 0.17223 | 0.17223 | 0.0 | 1.02 Other | | 0.0208 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992.00 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269587.0 ave 269587 max 269587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269587 Ave neighs/atom = 67.396750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16875280701, Press = 0.58405933001561 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15191.325 -15191.325 -15322.526 -15322.526 253.81687 253.81687 72474.449 72474.449 282.79222 282.79222 18000 -15191.232 -15191.232 -15321.639 -15321.639 252.28063 252.28063 72489.2 72489.2 28.306405 28.306405 Loop time of 16.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 5.163 ns/day, 4.648 hours/ns, 59.761 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.502 | 16.502 | 16.502 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039714 | 0.039714 | 0.039714 | 0.0 | 0.24 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17092 | 0.17092 | 0.17092 | 0.0 | 1.02 Other | | 0.02047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6004.00 ave 6004 max 6004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269549.0 ave 269549 max 269549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269549 Ave neighs/atom = 67.387250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163723749468, Press = -0.276982924404586 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15191.232 -15191.232 -15321.639 -15321.639 252.28063 252.28063 72489.2 72489.2 28.306405 28.306405 19000 -15191.991 -15191.991 -15322.291 -15322.291 252.07427 252.07427 72503.649 72503.649 -514.95926 -514.95926 Loop time of 16.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.234 ns/day, 4.585 hours/ns, 60.580 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 | 16.277 | 16.277 | 16.277 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039951 | 0.039951 | 0.039951 | 0.0 | 0.24 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 1.03 Other | | 0.02025 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027.00 ave 602 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269514.0 ave 269514 max 269514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269514 Ave neighs/atom = 67.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139714429692, Press = 3.44128764844512 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15152.042 -15152.042 -15303.738 -15303.738 293.46454 293.46454 72600.711 72600.711 268.96318 268.96318 20000 -15146.584 -15146.584 -15299.776 -15299.776 296.35996 296.35996 72686.891 72686.891 -1036.7282 -1036.7282 Loop time of 15.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.453 ns/day, 4.402 hours/ns, 63.108 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 | 15.62 | 15.62 | 15.62 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 0.24 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.16844 | 0.16844 | 0.16844 | 0.0 | 1.06 Other | | 0.01932 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970.00 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269609.0 ave 269609 max 269609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269609 Ave neighs/atom = 67.402250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146919823863, Press = 0.717507537521766 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15146.584 -15146.584 -15299.776 -15299.776 296.35996 296.35996 72686.891 72686.891 -1036.7282 -1036.7282 21000 -15150.351 -15150.351 -15302.769 -15302.769 294.8633 294.8633 72666.745 72666.745 -1066.7481 -1066.7481 Loop time of 15.192 on 1 procs for 1000 steps with 4000 atoms Performance: 5.687 ns/day, 4.220 hours/ns, 65.824 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 | 14.975 | 14.975 | 14.975 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03693 | 0.03693 | 0.03693 | 0.0 | 0.24 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 1.07 Other | | 0.01855 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015.00 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269454.0 ave 269454 max 269454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269454 Ave neighs/atom = 67.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154087455993, Press = 2.29632823722929 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15150.351 -15150.351 -15302.769 -15302.769 294.8633 294.8633 72666.745 72666.745 -1066.7481 -1066.7481 22000 -15149.279 -15149.279 -15297.849 -15297.849 287.41739 287.41739 72643.02 72643.02 148.71258 148.71258 Loop time of 15.3372 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.260 hours/ns, 65.201 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 | 15.119 | 15.119 | 15.119 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 0.24 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.06 Other | | 0.01875 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000.00 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269492.0 ave 269492 max 269492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269492 Ave neighs/atom = 67.373000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159575328918, Press = -0.433387027678814 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15149.279 -15149.279 -15297.849 -15297.849 287.41739 287.41739 72643.02 72643.02 148.71258 148.71258 23000 -15149.343 -15149.343 -15301.724 -15301.724 294.79156 294.79156 72582.753 72582.753 1018.7239 1018.7239 Loop time of 15.5599 on 1 procs for 1000 steps with 4000 atoms Performance: 5.553 ns/day, 4.322 hours/ns, 64.268 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 | 15.34 | 15.34 | 15.34 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037296 | 0.037296 | 0.037296 | 0.0 | 0.24 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.16371 | 0.16371 | 0.16371 | 0.0 | 1.05 Other | | 0.01908 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035.00 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269520.0 ave 269520 max 269520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269520 Ave neighs/atom = 67.380000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119800087213, Press = 1.00519320427052 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15149.343 -15149.343 -15301.724 -15301.724 294.79156 294.79156 72582.753 72582.753 1018.7239 1018.7239 24000 -15149.862 -15149.862 -15303.052 -15303.052 296.35555 296.35555 72661.436 72661.436 -864.09493 -864.09493 Loop time of 15.259 on 1 procs for 1000 steps with 4000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.535 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.04 | 15.04 | 15.04 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037136 | 0.037136 | 0.037136 | 0.0 | 0.24 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 1.07 Other | | 0.01895 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001.00 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269628.0 ave 269628 max 269628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269628 Ave neighs/atom = 67.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070354183209, Press = 0.748814182027797 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15149.862 -15149.862 -15303.052 -15303.052 296.35555 296.35555 72661.436 72661.436 -864.09493 -864.09493 25000 -15148.236 -15148.236 -15300.235 -15300.235 294.05059 294.05059 72568.959 72568.959 1555.8173 1555.8173 Loop time of 15.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 0.24 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.04 Other | | 0.01887 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008.00 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269508.0 ave 269508 max 269508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269508 Ave neighs/atom = 67.377000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.043979355541, Press = 0.368729948242326 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15148.236 -15148.236 -15300.235 -15300.235 294.05059 294.05059 72568.959 72568.959 1555.8173 1555.8173 26000 -15154.083 -15154.083 -15306.085 -15306.085 294.05765 294.05765 72618.167 72618.167 -349.38046 -349.38046 Loop time of 15.3507 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.144 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 | 15.131 | 15.131 | 15.131 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037283 | 0.037283 | 0.037283 | 0.0 | 0.24 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 1.06 Other | | 0.01878 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6039.00 ave 6039 max 6039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269575.0 ave 269575 max 269575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269575 Ave neighs/atom = 67.393750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037173337098, Press = 1.19361636140556 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15154.083 -15154.083 -15306.085 -15306.085 294.05765 294.05765 72618.167 72618.167 -349.38046 -349.38046 27000 -15149.067 -15149.067 -15302.644 -15302.644 297.10611 297.10611 72598.722 72598.722 545.31995 545.31995 Loop time of 15.452 on 1 procs for 1000 steps with 4000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 0.24 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.05 Other | | 0.01865 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988.00 ave 5988 max 5988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269469.0 ave 269469 max 269469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269469 Ave neighs/atom = 67.367250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965567063637, Press = 1.6178192563943 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15149.067 -15149.067 -15302.644 -15302.644 297.10611 297.10611 72598.722 72598.722 545.31995 545.31995 28000 -15154.927 -15154.927 -15303.572 -15303.572 287.564 287.564 72705.465 72705.465 -1999.1411 -1999.1411 Loop time of 15.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 5.632 ns/day, 4.261 hours/ns, 65.183 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 | 15.124 | 15.124 | 15.124 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036565 | 0.036565 | 0.036565 | 0.0 | 0.24 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 1.06 Other | | 0.0187 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960.00 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269511.0 ave 269511 max 269511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269511 Ave neighs/atom = 67.377750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942790769162, Press = 0.602513983417242 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15154.927 -15154.927 -15303.572 -15303.572 287.564 287.564 72705.465 72705.465 -1999.1411 -1999.1411 29000 -15148.198 -15148.198 -15299.428 -15299.428 292.56556 292.56556 72627.423 72627.423 346.55977 346.55977 Loop time of 15.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 5.745 ns/day, 4.178 hours/ns, 66.493 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 | 14.823 | 14.823 | 14.823 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 0.24 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 1.07 Other | | 0.01862 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269450.0 ave 269450 max 269450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269450 Ave neighs/atom = 67.362500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927214536494, Press = 0.471995991006793 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15148.198 -15148.198 -15299.428 -15299.428 292.56556 292.56556 72627.423 72627.423 346.55977 346.55977 30000 -15147.793 -15147.793 -15302.231 -15302.231 298.77058 298.77058 72663.878 72663.878 -825.05826 -825.05826 Loop time of 14.954 on 1 procs for 1000 steps with 4000 atoms Performance: 5.778 ns/day, 4.154 hours/ns, 66.872 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 | 14.74 | 14.74 | 14.74 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036231 | 0.036231 | 0.036231 | 0.0 | 0.24 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 1.07 Other | | 0.01844 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6014.00 ave 6014 max 6014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269540.0 ave 269540 max 269540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269540 Ave neighs/atom = 67.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883505731514, Press = 1.50556475762518 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15147.793 -15147.793 -15302.231 -15302.231 298.77058 298.77058 72663.878 72663.878 -825.05826 -825.05826 31000 -15151.457 -15151.457 -15300.354 -15300.354 288.05252 288.05252 72631.701 72631.701 75.405364 75.405364 Loop time of 15.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.823 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 | 15.447 | 15.447 | 15.447 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 0.24 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 1.06 Other | | 0.01868 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022.00 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269476.0 ave 269476 max 269476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269476 Ave neighs/atom = 67.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919495827851, Press = 0.604881573576526 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15151.457 -15151.457 -15300.354 -15300.354 288.05252 288.05252 72631.701 72631.701 75.405364 75.405364 32000 -15147.727 -15147.727 -15297.933 -15297.933 290.58388 290.58388 72679.791 72679.791 -599.22621 -599.22621 Loop time of 15.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.626 ns/day, 4.266 hours/ns, 65.111 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036853 | 0.036853 | 0.036853 | 0.0 | 0.24 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 1.05 Other | | 0.01874 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008.00 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269525.0 ave 269525 max 269525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269525 Ave neighs/atom = 67.381250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937384142594, Press = 1.48151174068316 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15147.727 -15147.727 -15297.933 -15297.933 290.58388 290.58388 72679.791 72679.791 -599.22621 -599.22621 33000 -15147.565 -15147.565 -15298.826 -15298.826 292.62481 292.62481 72711.117 72711.117 -1491.7929 -1491.7929 Loop time of 15.317 on 1 procs for 1000 steps with 4000 atoms Performance: 5.641 ns/day, 4.255 hours/ns, 65.287 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 | 15.099 | 15.099 | 15.099 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036988 | 0.036988 | 0.036988 | 0.0 | 0.24 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 1.06 Other | | 0.01861 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038.00 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269511.0 ave 269511 max 269511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269511 Ave neighs/atom = 67.377750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923110848567, Press = 0.708799455960042 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15147.565 -15147.565 -15298.826 -15298.826 292.62481 292.62481 72711.117 72711.117 -1491.7929 -1491.7929 34000 -15153.745 -15153.745 -15302.21 -15302.21 287.21675 287.21675 72514.448 72514.448 2386.3749 2386.3749 Loop time of 15.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.237 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036706 | 0.036706 | 0.036706 | 0.0 | 0.24 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 1.05 Other | | 0.01856 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009.00 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269475.0 ave 269475 max 269475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269475 Ave neighs/atom = 67.368750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934441992505, Press = 1.78040995021195 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15153.745 -15153.745 -15302.21 -15302.21 287.21675 287.21675 72514.448 72514.448 2386.3749 2386.3749 35000 -15151.418 -15151.418 -15301.146 -15301.146 289.65932 289.65932 72649.553 72649.553 -497.16641 -497.16641 Loop time of 15.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.261 hours/ns, 65.194 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.116 | 15.116 | 15.116 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.24 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 1.09 Other | | 0.01871 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048.00 ave 6048 max 6048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269615.0 ave 269615 max 269615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269615 Ave neighs/atom = 67.403750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.963016323332, Press = -0.412474317317819 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15151.418 -15151.418 -15301.146 -15301.146 289.65932 289.65932 72649.553 72649.553 -497.16641 -497.16641 36000 -15150.694 -15150.694 -15302.327 -15302.327 293.34484 293.34484 72675.401 72675.401 -1082.8301 -1082.8301 Loop time of 14.6308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.349 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 | 14.419 | 14.419 | 14.419 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.24 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 1.07 Other | | 0.02027 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038.00 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269544.0 ave 269544 max 269544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269544 Ave neighs/atom = 67.386000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.971686972093, Press = 0.443662012821124 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15150.694 -15150.694 -15302.327 -15302.327 293.34484 293.34484 72675.401 72675.401 -1082.8301 -1082.8301 37000 -15149.749 -15149.749 -15300.886 -15300.886 292.38396 292.38396 72634.415 72634.415 -13.176134 -13.176134 Loop time of 14.8008 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.591 | 14.591 | 14.591 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035345 | 0.035345 | 0.035345 | 0.0 | 0.24 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.06 Other | | 0.01798 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028.00 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269489.0 ave 269489 max 269489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269489 Ave neighs/atom = 67.372250 Neighbor list builds = 0 Dangerous builds = 0 72628.1641972242 LAMMPS calculation completed