LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65427 3.65427 3.65427 Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00030303 secs Initial system volume: 48798.1596979135 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11663.472 -11663.472 -11728.884 -11728.884 253.15 253.15 48798.16 48798.16 1431.7644 1431.7644 1000 -11796.46 -11796.46 -11907.783 -11907.783 430.83191 430.83191 48525.828 48525.828 1813.8786 1813.8786 Loop time of 45.0482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.918 ns/day, 12.513 hours/ns, 22.198 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.287 | 43.287 | 43.287 | 0.0 | 96.09 Neigh | 1.2348 | 1.2348 | 1.2348 | 0.0 | 2.74 Comm | 0.24269 | 0.24269 | 0.24269 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18533 | 0.18533 | 0.18533 | 0.0 | 0.41 Other | | 0.0987 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97242e+06 ave 2.97242e+06 max 2.97242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972416 Ave neighs/atom = 1486.21 Neighbor list builds = 6 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) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11796.46 -11796.46 -11907.783 -11907.783 430.83191 430.83191 48525.828 48525.828 1813.8786 1813.8786 2000 -11864.729 -11864.729 -11929.49 -11929.49 250.6318 250.6318 48501.106 48501.106 -1144.64 -1144.64 Loop time of 44.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.449 | 43.449 | 43.449 | 0.0 | 98.07 Neigh | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.48 Comm | 0.27818 | 0.27818 | 0.27818 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3274 | 0.3274 | 0.3274 | 0.0 | 0.74 Other | | 0.03857 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17256 ave 17256 max 17256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97731e+06 ave 2.97731e+06 max 2.97731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2977306 Ave neighs/atom = 1488.65 Neighbor list builds = 1 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) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11864.729 -11864.729 -11929.49 -11929.49 250.6318 250.6318 48501.106 48501.106 -1144.64 -1144.64 3000 -11861.097 -11861.097 -11925.478 -11925.478 249.16145 249.16145 48532.656 48532.656 -2455.1675 -2455.1675 Loop time of 38.7769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.789 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.184 | 38.184 | 38.184 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32703 | 0.32703 | 0.32703 | 0.0 | 0.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22771 | 0.22771 | 0.22771 | 0.0 | 0.59 Other | | 0.03843 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97348e+06 ave 2.97348e+06 max 2.97348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973480 Ave neighs/atom = 1486.74 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) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11861.097 -11861.097 -11925.478 -11925.478 249.16145 249.16145 48532.656 48532.656 -2455.1675 -2455.1675 4000 -11866.165 -11866.165 -11931.074 -11931.074 251.20734 251.20734 48499.848 48499.848 -1210.3514 -1210.3514 Loop time of 36.0083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.771 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.569 | 35.569 | 35.569 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22622 | 0.22622 | 0.22622 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.48 Other | | 0.03865 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17256 ave 17256 max 17256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96937e+06 ave 2.96937e+06 max 2.96937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969374 Ave neighs/atom = 1484.69 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) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11866.165 -11866.165 -11931.074 -11931.074 251.20734 251.20734 48499.848 48499.848 -1210.3514 -1210.3514 5000 -11861.034 -11861.034 -11928.977 -11928.977 262.94807 262.94807 48506.89 48506.89 -1395.4683 -1395.4683 Loop time of 35.4425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.438 ns/day, 9.845hours/ns, 28.796 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.108 | 34.108 | 34.108 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35562 | 0.35562 | 0.35562 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.47 Other | | 0.09905 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17228 ave 17228 max 17228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9711e+06 ave 2.9711e+06 max 2.9711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971104 Ave neighs/atom = 1485.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.078172956097, Press = 621.66129948809 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11852.936 -11852.936 -11923.574 -11923.574 273.37674 273.37674 48446.173 48446.173 3704.0331 3704.0331 6000 -11851.846 -11851.846 -11923.054 -11923.054 275.58505 275.58505 48552.144 48552.144 -3101.9961 -3101.9961 Loop time of 35.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.777 hours/ns, 28.413 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.72 | 34.72 | 34.72 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28491 | 0.28491 | 0.28491 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.43 Other | | 0.03868 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9753e+06 ave 2.9753e+06 max 2.9753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975296 Ave neighs/atom = 1487.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.675459891849, Press = 61.7051588786811 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11851.846 -11851.846 -11923.054 -11923.054 275.58505 275.58505 48552.144 48552.144 -3101.9961 -3101.9961 7000 -11853.451 -11853.451 -11924.772 -11924.772 276.01702 276.01702 48493.452 48493.452 547.84826 547.84826 Loop time of 35.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.863 hours/ns, 28.162 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.083 | 35.083 | 35.083 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.71 Other | | 0.01841 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Ng0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97162e+06 ave 2.97162e+06 max 2.97162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971616 Ave neighs/atom = 1485.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412723478785, Press = 6.32124836834595 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11862.69 -11862.69 -11928.166 -11928.166 253.40165 253.40165 48487.754 48487.754 39.776666 39.776666 8000 -11863.669 -11863.669 -11929.386 -11929.386 254.32983 254.32983 48471.317 48471.317 932.9503 932.9503 Loop time of 34.9778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.590 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.38 | 34.38 | 34.38 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2556 | 0.2556 | 0.2556 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28348 | 0.28348 | 0.28348 | 0.0 | 0.81 Other | | 0.05859 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97313e+06 ave 2.97313e+06 max 2.97313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973128 Ave neighs/atom = 1486.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399068258442, Press = 3.42539278204941 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11863.669 -11863.669 -11929.386 -11929.386 254.32983 254.32983 48471.317 48471.317 932.9503 932.9503 9000 -11864.622 -11864.622 -11927.962 -11927.962 245.13506 245.13506 48460.348 48460.348 1925.4013 1925.4013 Loop time of 34.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.712 hours/ns, 28.601 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.407 | 34.407 | 34.407 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32563 | 0.32563 | 0.32563 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.55 Other | | 0.0384 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17298 ave 17298 max 17298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97345e+06 ave 2.97345e+06 max 2.97345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973448 Ave neighs/atom = 1486.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429453086019, Press = 0.816378669901854 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11864.622 -11864.622 -11927.962 -11927.962 245.13506 245.13506 48460.348 48460.348 1925.4013 1925.4013 10000 -11860.143 -11860.143 -11927.019 -11927.019 258.81884 258.81884 48451.354 48451.354 2714.5711 2714.5711 Loop time of 35.3175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.446 ns/day, 9.810 hours/ns, 28.315 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.85 | 34.85 | 34.85 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1928 | 0.1928 | 0.1928 | 0.0 | 0.55 Other | | 0.03847 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17322 ave 17322 max 17322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97446e+06 ave 2.97446e+06 max 2.97446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974458 Ave neighs/atom = 1487.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470747593726, Press = -2.16941581816219 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11860.143 -11860.143 -11927.019 -11927.019 258.81884 258.81884 48451.354 48451.354 2714.5711 2714.5711 11000 -11864.885 -11864.885 -11929.908 -11929.908 251.64483 251.64483 48429.593 48429.593 3616.3223 3616.3223 Loop time of 36.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.736 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.578 | 35.578 | 35.578 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.53 Other | | 0.0486 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97493e+06 ave 2.97493e+06 max 2.97493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974932 Ave neighs/atom = 1487.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.74442106119, Press = -5.74731043934057 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11864.885 -11864.885 -11929.908 -11929.908 251.64483 251.64483 48429.593 48429.593 3616.3223 3616.3223 12000 -11862.406 -11862.406 -11928.982 -11928.982 257.65588 257.65588 48478.286 48478.286 564.66259 564.66259 Loop time of 35.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.493 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.609 | 34.609 | 34.609 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2158 | 0.2158 | 0.2158 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21364 | 0.21364 | 0.21364 | 0.0 | 0.61 Other | | 0.05851 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17302 ave 17302 max 17302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97663e+06 ave 2.97663e+06 max 2.97663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2976632 Ave neighs/atom = 1488.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.792338758298, Press = -3.65851607849297 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11862.406 -11862.406 -11928.982 -11928.982 257.65588 257.65588 48478.286 48478.286 564.66259 564.66259 13000 -11865.449 -11865.449 -11930.209 -11930.209 250.62842 250.62842 48486.753 48486.753 -178.46089 -178.46089 Loop time of 35.3604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.822 hours/ns, 28.280 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.782 | 34.782 | 34.782 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30642 | 0.30642 | 0.30642 | 0.0 | 0.87 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19376 | 0.19376 | 0.19376 | 0.0 | 0.55 Other | | 0.07805 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97381e+06 ave 2.97381e+06 max 2.97381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973812 Ave neighs/atom = 1486.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.688591088473, Press = -2.74212923609795 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11865.449 -11865.449 -11930.209 -11930.209 250.62842 250.62842 48486.753 48486.753 -178.46089 -178.46089 14000 -11864.557 -11864.557 -11929.734 -11929.734 252.23978 252.23978 48481.778 48481.778 201.69577 201.69577 Loop time of 34.4765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.005 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.998 | 33.998 | 33.998 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21571 | 0.21571 | 0.21571 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20382 | 0.20382 | 0.20382 | 0.0 | 0.59 Other | | 0.05859 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97277e+06 ave 2.97277e+06 max 2.97277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972772 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Danflag: Temp = 273.616667384493, Press = 7.00496311256187 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11853.943 -11853.943 -11924.458 -11924.458 272.90065 272.90065 48473.599 48473.599 1701.7156 1701.7156 15000 -11851.368 -11851.368 -11924.332 -11924.332 282.37998 282.37998 48528.189 48528.189 -1773.0981 -1773.0981 Loop time of 35.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.43 | 35.43 | 35.43 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27541 | 0.27541 | 0.27541 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.65 Other | | 0.01915 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97377e+06 ave 2.97377e+06 max 2.97377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973772 Ave neighs/atom = 1486.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.649092259968, Press = 5.85474153975772 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11851.368 -11851.368 -11924.332 -11924.332 282.37998 282.37998 48528.189 48528.189 -1773.0981 -1773.0981 16000 -11850.984 -11850.984 -11924.085 -11924.085 282.90779 282.90779 48480.818 48480.818 1434.9182 1434.9182 Loop time of 35.6044 on 1 procs for 1000 steps with 2000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.086 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2357 | 0.2357 | 0.2357 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 0.60 Other | | 0.03857 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17325 ave 17325 max 17325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97019e+06 ave 2.97019e+06 max 2.97019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970188 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.605166513577, Press = 1.9463858801899 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11850.984 -11850.984 -11924.085 -11924.085 282.90779 282.90779 48480.818 48480.818 1434.9182 1434.9182 17000 -11853.45 -11853.45 -11923.887 -11923.887 272.59794 272.59794 48488.822 48488.822 970.82651 970.82651 Loop time of 35.51 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.864 hours/ns, 28.161 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.882 | 34.882 | 34.882 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31639 | 0.31639 | 0.31639 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23307 | 0.23307 | 0.23307 | 0.0 | 0.66 Other | | 0.07858 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97384e+06 ave 2.97384e+06 max 2.97384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973844 Ave neighs/atom = 1486.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.783144044777, Press = 5.87312704638795 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11853.45 -11853.45 -11923.887 -11923.887 272.59794 272.59794 48488.822 48488.822 970.82651 970.82651 18000 -11852.356 -11852.356 -11923.72 -11923.72 276.18499 276.18499 48528.048 48528.048 -1657.0846 -1657.0846 Loop time of 35.2687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.354 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.781 | 34.781 | 34.781 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23545 | 0.23545 | 0.23545 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 0.55 Other | | 0.0589 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17313 ave 17313 max 17313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97289e+06 ave 2.97289e+06 max 2.97289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972886 Ave neighs/atom = 1486.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.732124151206, Press = 2.66153620061959 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11852.356 -11852.356 -11923.72 -11923.72 276.18499 276.18499 48528.048 48528.048 -1657.0846 -1657.0846 19000 -11854.595 -11854.595 -11924.239 -11924.239 269.52849 269.52849 48480.246 48480.246 1404.0754 1404.0754 Loop time of 35.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.911 hours/ns, 28.028 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.123 | 35.123 | 35.123 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23517 | 0.23517 | 0.23517 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.79 Other | | 0.03864 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97035e+06 ave 2.97035e+06 max 2.97035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970352 Ave neighs/atom = 1485.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670083505823, Press = 2.54727641477502 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11854.595 -11854.595 -11924.239 -11924.239 269.52849 269.52849 48480.246 48480.246 1404.0754 1404.0754 20000 -11855.195 -11855.195 -11924.909 -11924.909 269.79941 269.79941 48495.741 48495.741 122.21688 122.21688 Loop time of 37.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.524 hours/ns, 26.395 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.46 | 37.46 | 37.46 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.51 Other | | 0.03857 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97334e+06 ave 2.97334e+06 max 2.97334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973344 Ave neighs/atom = 1486.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357599784266, Press = 3.48736016620989 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11855.195 -11855.195 -11924.909 -11924.909 269.79941 269.79941 48495.741 48495.741 122.21688 122.21688 21000 -11850.233 -11850.233 -11921.085 -11921.085 274.20445 274.20445 48503.921 48503.921 343.81322 343.81322 Loop time of 41.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.027 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.113 | 41.113 | 41.113 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17589 | 0.17589 | 0.17589 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29181 | 0.29181 | 0.29181 | 0.0 | 0.70 Other | | 0.0387 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9725e+06 ave 2.9725e+06 max 2.9725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972500 Ave neighs/atom = 1486.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337006090884, Press = 2.19148413409463 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11850.233 -11850.233 -11921.085 -11921.085 274.20445 274.20445 48503.921 48503.921 343.81322 343.81322 22000 -11851.885 -11851.885 -11923.129 -11923.129 275.72229 275.72229 48521.799 48521.799 -1116.4854 -1116.4854 Loop time of 40.6294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.286 hours/ns, 24.613 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.086 | 40.086 | 40.086 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27054 | 0.27054 | 0.27054 | 0.0 | 0.67 Other | | 0.03851 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97173e+06 ave 2.97173e+06 max 2.97173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971732 Ave neighs/atom = 1485.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293555709475, Press = 3.16570869695891 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11851.885 -11851.885 -11923.129 -11923.129 275.72229 275.72229 48521.799 48521.799 -1116.4854 -1116.4854 23000 -11856.433 -11856.433 -11924.369 -11924.369 262.92026 262.92026 48494.232 48494.232 435.02983 435.02983 Loop time of 40.633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.287 hours/ns, 24.611 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.763 | 39.763 | 39.763 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33605 | 0.33605 | 0.33605 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45471 | 0.45471 | 0.45471 | 0.0 | 1.12 Other | | 0.07884 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17311 ave 17311 max 17311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97059e+06 ave 2.97059e+06 max 2.97059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970592 Ave neighs/atom = 1485.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188256226745, Press = 1.23091814190268 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11856.433 -11856.433 -11924.369 -11924.369 262.92026 262.92026 48494.232 48494.232 435.02983 435.02983 24000 -11852.476 -11852.476 -11923.561 -11923.561 275.10626 275.10626 48494.082 48494.082 602.58914 602.58914 Loop time of 38.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.618 hours/ns, 26.161 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.724 | 37.724 | 37.724 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27511 | 0.27511 | 0.27511 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2012 | 0.2012 | 0.2012 | 0.0 | 0.53 Other | | 0.02333 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97253e+06 ave 2.97253e+06 max 2.97253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972526 Ave neighs/atom = 1486.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.06976097312, Press = 3.11673319991451 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11852.476 -11852.476 -11923.561 -11923.561 275.10626 275.10626 48494.082 48494.082 602.58914 602.58914 25000 -11855.14 -11855.14 -11924.718 -11924.718 269.27352 269.27352 48512.544 48512.544 -833.80271 -833.80271 Loop time of 37.4887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.675 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.933 | 36.933 | 36.933 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27123 | 0.27123 | 0.27123 | 0.0 | 0.72 Other | | 0.05841 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97239e+06 ave 2.97239e+06 max 2.97239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972394 Ave neighs/atom = 1486.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029950375169, Press = 1.95722246198286 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11855.14 -11855.14 -11924.718 -11924.718 269.27352 269.27352 48512.544 48512.544 -833.80271 -833.80271 26000 -11853.44 -11853.44 -11925.382 -11925.382 278.42313 278.42313 48477.403 48477.403 1378.9189 1378.9189 Loop time of 37.6073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.446 hours/ns, 26.591 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25246 | 0.25246 | 0.25246 | 0.0 | 0.67 Other | | 0.07882 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97153e+06 ave 2.97153e+06 max 2.97153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971534 Ave neighs/atom = 1485.77 Neighbor e neighs/atom = 1486.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.957806937754, Press = -0.285529157408881 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11863.697 -11863.697 -11929 -11929 252.72658 252.72658 48487.985 48487.985 -41.897376 -41.897376 27000 -11863.628 -11863.628 -11929.792 -11929.792 256.0597 256.0597 48466.644 48466.644 1291.3452 1291.3452 Loop time of 38.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.777 hours/ns, 25.775 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.131 | 38.131 | 38.131 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37609 | 0.37609 | 0.37609 | 0.0 | 0.97 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25126 | 0.25126 | 0.25126 | 0.0 | 0.65 Other | | 0.03858 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97285e+06 ave 2.97285e+06 max 2.97285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972848 Ave neighs/atom = 1486.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.027238139138, Press = 0.420555983403731 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11863.628 -11863.628 -11929.792 -11929.792 256.0597 256.0597 48466.644 48466.644 1291.3452 1291.3452 28000 -11862.577 -11862.577 -11929.007 -11929.007 257.08784 257.08784 48454.458 48454.458 2154.0566 2154.0566 Loop time of 37.65 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.458 hours/ns, 26.560 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.159 | 37.159 | 37.159 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24601 | 0.24601 | 0.24601 | 0.0 | 0.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.50 Other | | 0.0586 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97419e+06 ave 2.97419e+06 max 2.97419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974186 Ave neighs/atom = 1487.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.998281363618, Press = 0.139312867465074 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11862.577 -11862.577 -11929.007 -11929.007 257.08784 257.08784 48454.458 48454.458 2154.0566 2154.0566 29000 -11865.357 -11865.357 -11929.748 -11929.748 249.19843 249.19843 48446.648 48446.648 2465.3427 2465.3427 Loop time of 39.7942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.178 | 39.178 | 39.178 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 0.78 Other | | 0.03863 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97456e+06 ave 2.97456e+06 max 2.97456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974564 Ave neighs/atom = 1487.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.951465656408, Press = -0.583659677738284 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11865.357 -11865.357 -11929.748 -11929.748 249.19843 249.19843 48446.648 48446.648 2465.3427 2465.3427 30000 -11862.265 -11862.265 -11927.459 -11927.459 252.30547 252.30547 48440.271 48440.271 3302.9871 3302.9871 Loop time of 39.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29623 | 0.29623 | 0.29623 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.39 Other | | 0.05842 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97546e+06 ave 2.97546e+06 max 2.97546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975462 Ave neighs/atom = 1487.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.872130464872, Press = -1.28838706246297 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11862.265 -11862.265 -11927.459 -11927.459 252.30547 252.30547 48440.271 48440.271 3302.9871 3302.9871 31000 -11863.637 -11863.637 -11928.938 -11928.938 252.71966 252.71966 48469.985 48469.985 1080.8879 1080.8879 Loop time of 36.9781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.043 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.442 | 36.442 | 36.442 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2657 | 0.2657 | 0.2657 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23176 | 0.23176 | 0.23176 | 0.0 | 0.63 Other | | 0.03834 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17306 ave 17306 max 17306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97581e+06 ave 2.97581e+06 max 2.97581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975812 Ave neighs/atom = 1487.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.785248295571, Press = -1.23464698298935 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11863.637 -11863.637 -11928.938 -11928.938 252.71966 252.71966 48469.985 48469.985 1080.8879 1080.8879 32000 -11863.151 -11863.151 -11928.627 -11928.627 253.39753 253.39753 48491.93 48491.93 -255.85292 -255.85292 Loop time of 37.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.332 ns/day, 10.294 hours/ns, 26.986 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.542 | 36.542 | 36.542 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26121 | 0.26121 | 0.26121 | 0.0 | 0.70 Other | | 0.07858 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17302 ave 17302 max 17302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97396e+06 ave 2.97396e+06 max 2.97396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973964 Ave neighs/atom = 1486.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.692991268426, Press = -1.09679017223413 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11863.151 -11863.151 -11928.627 -11928.627 253.39753 253.39753 48491.93 48491.93 -255.85292 -255.85292 33000 -11862.293 -11862.293 -11929.48 -11929.48 260.02197 260.02197 48493.824 48493.824 -502.88329 -502.88329 Loop time of 37.1988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.776 | 36.776 | 36.776 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27279 | 0.27279 | 0.27279 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.35 Other | | 0.01839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17288 ave 17288 max 17288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97227e+06 ave 2.97227e+06 max 2.97227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972274 Ave neighs/atom = 1486.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.678674280478, Press = -0.838144436950617 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11862.293 -11862.293 -11929.48 -11929.48 260.02197 260.02197 48493.824 48493.824 -502.88329 -502.88329 34000 -11863.716 -11863.716 -11928.828 -11928.828 251.98943 251.98943 48486.18 48486.18 -33.802584 -33.802584 Loop time of 38.4626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.813 | 37.813 | 37.813 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2925 | 0.2925 | 0.2925 | 0.0 | 0.76 Other | | 0.1185 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97259e+06 ave 2.97259e+06 max 2.97259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972588 Ave neighs/atom = 1486.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.652281742583, Press = -0.783784141120924 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11863.716 -11863.716 -11928.828 -11928.828 251.98943 251.98943 48486.18 48486.18 -33.802584 -33.802584 35000 -11861.932 -11861.932 -11926.792 -11926.792 251.01683 251.01683 48527.009 48527.009 -2209.7911 -2209.7911 Loop time of 39.0093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.836 hours/ns, 25.635 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34182 | 0.34182 | 0.34182 | 0.0 | 0.88 Other | | 0.01863 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17260 ave 17260 max 17260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97258e+06 ave 2.97258e+06 max 2.97258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972580 Ave neighs/atom = 1486.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650850444664, Press = -1.21042569302164 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11861.932 -11861.932 -11926.792 -11926.792 251.01683 251.01683 48527.009 48527.009 -2209.7911 -2209.7911 36000 -11862.401 -11862.401 -11928.349 -11928.349 255.22666 255.22666 48522.086 48522.086 -2275.9253 -2275.9253 Loop time of 39.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.511 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23146 | 0.23146 | 0.23146 | 0.0 | 0.59 Other | | 0.01844 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97019e+06 ave 2.97019e+06 max 2.97019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970186 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.610822182586, Press = -0.650478916501099 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11862.401 -11862.401 -11928.349 -11928.349 255.22666 255.22666 48522.086 48522.086 -2275.9253 -2275.9253 37000 -11865.745 -11865.745 -11930.984 -11930.984 252.48348 252.48348 48506.115 48506.115 -1657.0934 -1657.0934 Loop time of 38.5202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.916 | 37.916 | 37.916 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28345 | 0.28345 | 0.28345 | 0.0 | 0.74 Other | | 0.03861 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17268 ave 17268 max 17268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97082e+06 ave 2.97082e+06 max 2.97082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970824 Ave neighs/atom = 1485.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.54111422175, Press = -0.23800047919434 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11865.745 -11865.745 -11930.984 -11930.984 252.48348 252.48348 48506.115 48506.115 -1657.0934 -1657.0934 38000 -11862.601 -11862.601 -11928.285 -11928.285 254.20211 254.20211 48500.754 48500.754 -821.45527 -821.45527 Loop time of 37.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 2.289 ns/day, 10.487 hours/ns, 26.488 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22483 | 0.22483 | 0.22483 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25208 | 0.25208 | 0.25208 | 0.0 | 0.67 Other | | 0.0584 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17304 ave 17304 max 17304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97183e+06 ave 2.97183e+06 max 2.97183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971828 Ave neighs/atom = 1485.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461536700741, Press = -0.0974519881858652 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11862.601 -11862.601 -11928.285 -11928.285 254.20211 254.20211 48500.754 48500.754 -821.45527 -821.45527 39000 -11863.986 -11863.986 -11930.138 -11930.138 256.01433 256.01433 48482.674 48482.674 49.010132 49.010132 Loop time of 38.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.235 ns/day, 10.739 hours/ns, 25.865 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.076 | 38.076 | 38.076 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33144 | 0.33144 | 0.33144 | 0.0 | 0.86 Other | | 0.03856 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97164e+06 ave 2.97164e+06 max 2.97164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971642 Ave neighs/atom = 1485.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.425407747562, Press = 0.0965177018811725 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11863.986 -11863.986 -11930.138 -11930.138 256.01433 256.01433 48482.674 48482.674 49.010132 49.010132 40000 -11863.512 -11863.512 -11928.87 -11928.87 252.94115 252.94115 48466.285 48466.285 1437.4517 1437.4517 Loop time of 37.141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.544 | 36.544 | 36.544 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32293 | 0.32293 | 0.32293 | 0.0 | 0.87 Other | | 0.03855 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97278e+06 ave 2.97278e+06 max 2.97278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972778 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429556758259, Press = 0.173682789284571 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11863.512 -11863.512 -11928.87 -11928.87 252.94115 252.94115 48466.285 48466.285 1437.4517 1437.4517 41000 -11861.108 -11861.108 -11927.827 -11927.827 258.20847 258.20847 48468.714 48468.714 1390.9008 1390.9008 Loop time of 36.3575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.89 | 35.89 | 35.89 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21733 | 0.21733 | 0.21733 | 0.0 | 0.60 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 0.58 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97413e+06 ave 2.97413e+06 max 2.97413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974130 Ave neighs/atom = 1487.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427921090063, Press = -0.455460049285269 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11861.108 -11861.108 -11927.827 -11927.827 258.20847 258.20847 48468.714 48468.714 1390.9008 1390.9008 42000 -11864.362 -11864.362 -11929.234 -11929.234 251.06276 251.06276 48480.725 48480.725 364.47888 364.47888 Loop time of 35.2986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.330 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.722 | 34.722 | 34.722 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22525 | 0.22525 | 0.22525 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2926 | 0.2926 | 0.2926 | 0.0 | 0.83 Other | | 0.05845 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97429e+06 ave 2.97429e+06 max 2.97429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974288 Ave neighs/atom = 1487.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.466448445759, Press = -0.493218665383345 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11864.362 -11864.362 -11929.234 -11929.234 251.06276 251.06276 48480.725 48480.725 364.47888 364.47888 43000 -11862.861 -11862.861 -11929.567 -11929.567 258.1559 258.1559 48489.177 48489.177 -304.26787 -304.26787 Loop time of 34.678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.633 hours/ns, 28.837 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.235 | 34.235 | 34.235 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27223 | 0.27223 | 0.27223 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.44 Other | | 0.01852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97314e+06 ave 2.97314e+06 max 2.97314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973144 Ave neighs/atom = 1486.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48383050931, Press = -0.531760511522507 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11862.861 -11862.861 -11929.567 -11929.567 258.1559 258.1559 48489.177 48489.177 -304.26787 -304.26787 44000 -11865.753 -11865.753 -11930.953 -11930.953 252.32985 252.32985 48505.988 48505.988 -1661.5136 -1661.5136 Loop time of 34.2814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.523 hours/ns, 29.170 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.727 | 33.727 | 33.727 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21398 | 0.21398 | 0.21398 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30181 | 0.30181 | 0.30181 | 0.0 | 0.88 Other | | 0.03841 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97247e+06 ave 2.97247e+06 max 2.97247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972468 Ave neighs/atom = 1486.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.479008405055, Press = -0.347231303175182 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11865.753 -11865.753 -11930.953 -11930.953 252.32985 252.32985 48505.988 48505.988 -1661.5136 -1661.5136 45000 -11862.235 -11862.235 -11928.072 -11928.072 254.79548 254.79548 48489.464 48489.464 -30.046765 -30.046765 Loop time of 34.5735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.924 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.018 | 34.018 | 34.018 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28499 | 0.28499 | 0.28499 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.73 Other | | 0.01842 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97093e+06 ave 2.97093e+06 max 2.97093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970926 Ave neighs/atom = 1485.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417257533752, Press = 0.0325832600442375 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rankStep TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11851.825 -11851.825 -11922.33 -11922.33 272.86417 272.86417 48517.281 48517.281 -666.69742 -666.69742 46000 -11855.589 -11855.589 -11923.544 -11923.544 262.9933 262.9933 48487.476 48487.476 997.50918 997.50918 Loop time of 35.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.725 hours/ns, 28.563 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.686 | 34.686 | 34.686 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17169 | 0.17169 | 0.17169 | 0.0 | 0.49 Other | | 0.03849 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97071e+06 ave 2.97071e+06 max 2.97071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970706 Ave neighs/atom = 1485.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381227848652, Press = 0.95926138604383 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11855.589 -11855.589 -11923.544 -11923.544 262.9933 262.9933 48487.476 48487.476 997.50918 997.50918 47000 -11854.934 -11854.934 -11923.992 -11923.992 267.26052 267.26052 48493.407 48493.407 482.71751 482.71751 Loop time of 34.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.656 hours/ns, 28.768 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.317 | 34.317 | 34.317 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27141 | 0.27141 | 0.27141 | 0.0 | 0.78 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17260 ave 17260 max 17260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97264e+06 ave 2.97264e+06 max 2.97264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972642 Ave neighs/atom = 1486.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36042448892, Press = 1.46947220097974 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11854.934 -11854.934 -11923.992 -11923.992 267.26052 267.26052 48493.407 48493.407 482.71751 482.71751 48000 -11849.057 -11849.057 -11922.046 -11922.046 282.4743 282.4743 48531.068 48531.068 -1511.8873 -1511.8873 Loop time of 33.9157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.547 ns/day, 9.421 hours/ns, 29.485 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.391 | 33.391 | 33.391 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24459 | 0.24459 | 0.24459 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.62 Other | | 0.06853 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17278 ave 17278 max 17278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97248e+06 ave 2.97248e+06 max 2.97248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972476 Ave neighs/atom = 1486.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374150870373, Press = 0.606108386376219 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11849.057 -11849.057 -11922.046 -11922.046 282.4743 282.4743 48531.068 48531.068 -1511.8873 -1511.8873 49000 -11853.851 -11853.851 -11925.324 -11925.324 276.60492 276.60492 48472.978 48472.978 1713.1455 1713.1455 Loop time of 32.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.449 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23484 | 0.23484 | 0.23484 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25225 | 0.25225 | 0.25225 | 0.0 | 0.77 Other | | 0.01861 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97017e+06 ave 2.97017e+06 max 2.97017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970170 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411635705104, Press = 1.14083957267057 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11853.851 -11853.851 -11925.324 -11925.324 276.60492 276.60492 48472.978 48472.978 1713.1455 1713.1455 50000 -11852.405 -11852.405 -11921.983 -11921.983 269.27513 269.27513 48532.209 48532.209 -1747.119 -1747.119 Loop time of 32.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.123 | 32.123 | 32.123 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.42 Other | | 0.01853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97379e+06 ave 2.97379e+06 max 2.97379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973786 Ave neighs/atom = 1486.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43834328303, Press = 1.17632845285186 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11852.405 -11852.405 -11921.983 -11921.983 269.27513 269.27513 48532.209 48532.209 -1747.119 -1747.119 51000 -11855.49 -11855.49 -11924.173 -11924.173 265.80936 265.80936 48478.4 48478.4 1531.3666 1531.3666 Loop time of 32.705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.576 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.2 | 32.2 | 32.2 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2749 | 0.2749 | 0.2749 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17188 | 0.17188 | 0.17188 | 0.0 | 0.53 Other | | 0.0585 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96986e+06 ave 2.96986e+06 max 2.96986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969856 Ave neighs/atom = 1484.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40620994246, Press = 0.373968126290638 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11855.49 -11855.49 -11924.173 -11924.173 265.80936 265.80936 48478.4 48478.4 1531.3666 1531.3666 52000 -11853.534 -11853.534 -11922.777 -11922.777 267.98043 267.98043 48505.422 48505.422 -64.803834 -64.803834 Loop time of 32.5783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.050 hours/ns, 30.695 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.40 Other | | 0.03868 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97341e+06 ave 2.97341e+06 max 2.97341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973406 Ave neighs/atom = 1486.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383588445892, Press = 1.9175488479516 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11853.534 -11853.534 -11922.777 -11922.777 267.98043 267.98043 48505.422 48505.422 -64.803834 -64.803834 53000 -11854.765 -11854.765 -11924.418 -11924.418 269.566 269.566 48498.873 48498.873 116.97418 116.97418 Loop time of 33.1753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.143 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.561 | 32.561 | 32.561 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23423 | 0.23423 | 0.23423 | 0.0 | 0.71 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.24154 | 0.24154 | 0.24154 | 0.0 | 0.73 Other | | 0.1387 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97169e+06 ave 2.97169e+06 max 2.97169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971692 Ave neighs/atom = 1485.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330513402823, Press = 0.522920873410022 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11854.765 -11854.765 -11924.418 -11924.418 269.566 269.566 48498.873 48498.873 116.97418 116.97418 54000 -11851.578 -11851.578 -11922.64 -11922.64 275.01543 275.01543 48494.787 48494.787 638.47896 638.47896 Loop time of 31.6407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.274 | 31.274 | 31.274 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.42 Other | | 0.05872 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97217e+06 ave 2.97217e+06 max 2.97217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972172 Ave neighs/atom = 1486.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323173512363, Press = 1.25954162102807 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11851.578 -11851.578 -11922.64 -11922.64 275.01543 275.01543 48494.787 48494.787 638.47896 638.47896 55000 -11853.584 -11853.584 -11924.249 -11924.249 273.48226 273.48226 48519.824 48519.824 -1245.6685 -1245.6685 Loop time of 31.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.838 hours/ns, 31.429 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.399 | 31.399 | 31.399 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 0.77 Other | | 0.01891 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17281 ave 17281 max 17281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97234e+06 ave 2.97234e+06 max 2.97234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972340 Ave neighs/atom = 1486.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274654000655, Press = 0.710430484388778 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11853.584 -11853.584 -11924.249 -11924.249 273.48226 273.48226 48519.824 48519.824 -1245.6685 -1245.6685 56000 -11853.766 -11853.766 -11925.082 -11925.082 275.99958 275.99958 48483.659 48483.659 928.83932 928.83932 Loop time of 31.5697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.676 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.069 | 31.069 | 31.069 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24954 | 0.24954 | 0.24954 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.67 Other | | 0.03862 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17278 ave 17278 max 17278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97084e+06 ave 2.97084e+06 max 2.97084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970842 Ave neighs/atom = 1485.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248761680013, Press = 0.841448773280001 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11853.766 -11853.766 -11925.082 -11925.082 275.99958 275.99958 48483.659 48483.659 928.83932 928.83932 57000 -11855.336 -11855.336 -11925.61 -11925.61 271.96747 271.96747 48514.855 48514.855 -1176.215 -1176.215 Loop time of 29.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.713 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.225 | 29.225 | 29.225 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22371 | 0.22371 | 0.22371 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19463 | 0.19463 | 0.19463 | 0.0 | 0.66 Other | | 0.01842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97278e+06 ave 2.97278e+06 max 2.97278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972780 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180552471214, Press = 1.08738124283349 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11855.336 -11855.336 -11925.61 -11925.61 271.96747 271.96747 48514.855 48514.855 -1176.215 -1176.215 58000 -11853.163 -11853.163 -11922.733 -11922.733 269.24281 269.24281 48502.449 48502.449 117.09094 117.09094 Loop time of 28.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.990 hours/ns, 34.768 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.61 Other | | 0.03849 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97069e+06 ave 2.97069e+06 max 2.97069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970686 Ave neighs/atom = 1485.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.168772630191, Press = 0.680415025369808 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11853.163 -11853.163 -11922.733 -11922.733 269.24281 269.24281 48502.449 48502.449 117.09094 117.09094 59000 -11856.024 -11856.024 -11925.905 -11925.905 270.44618 270.44618 48509.011 48509.011 -793.88989 -793.88989 Loop time of 27.7151 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.081 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.229 | 27.229 | 27.229 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27366 | 0.27366 | 0.27366 | 0.0 | 0.99 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17365 | 0.17365 | 0.17365 | 0.0 | 0.63 Other | | 0.03846 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17264 ave 17264 max 17264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97184e+06 ave 2.97184e+06 max 2.97184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971836 Ave neighs/atom = 1485.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118781263395, Press = 1.12826316065798 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11856.024 -11856.024 -11925.905 -11925.905 270.44618 270.44618 48509.011 48509.011 -793.88989 -793.88989 60000 -11854.447 -11854.447 -11925.328 -11925.328 274.31612 274.31612 48487.168 48487.168 767.41246 767.41246 Loop time of 23.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.666 hours/ns, 41.670 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.569 | 23.569 | 23.569 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23421 | 0.23421 | 0.23421 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17585 | 0.17585 | 0.17585 | 0.0 | 0.73 Other | | 0.01899 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97143e+06 ave 2.97143e+06 max 2.97143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971434 Ave neighs/atom = 1485.72 Neighbor list builds = 0 Dangerous builds = 0 48502.7746261124 LAMMPS calculation completed