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 = 3.32344 3.32344 3.32344 Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00022316 secs Initial system volume: 36708.2612794193 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16081.508 -16081.508 -16146.92 -16146.92 253.15 253.15 36708.261 36708.261 1903.3384 1903.3384 1000 -16012.785 -16012.785 -16078.296 -16078.296 253.53454 253.53454 36756.817 36756.817 3359.4254 3359.4254 Loop time of 159.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.298 hours/ns, 6.271 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.17 | 159.17 | 159.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044998 | 0.044998 | 0.044998 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 0.16 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16012.785 -16012.785 -16078.296 -16078.296 253.53454 253.53454 36756.817 36756.817 3359.4254 3359.4254 2000 -16014.185 -16014.185 -16080.693 -16080.693 257.39214 257.39214 36849.9 36849.9 -1901.1106 -1901.1106 Loop time of 168.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.710 hours/ns, 5.947 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.63 | 167.63 | 167.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0654 | 0.0654 | 0.0654 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36561 | 0.36561 | 0.36561 | 0.0 | 0.22 Other | | 0.09314 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107192 ave 107192 max 107192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214384 ave 214384 max 214384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214384 Ave neighs/atom = 107.192 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16014.185 -16014.185 -16080.693 -16080.693 257.39214 257.39214 36849.9 36849.9 -1901.1106 -1901.1106 3000 -16015.189 -16015.189 -16079.756 -16079.756 249.88008 249.88008 36801.32 36801.32 642.98417 642.98417 Loop time of 137.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.207 hours/ns, 7.270 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 | 137.26 | 137.26 | 137.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20777 | 0.20777 | 0.20777 | 0.0 | 0.15 Other | | 0.03168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106712 ave 106712 max 106712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213424 ave 213424 max 213424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213424 Ave neighs/atom = 106.712 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16015.189 -16015.189 -16079.756 -16079.756 249.88008 249.88008 36801.32 36801.32 642.98417 642.98417 4000 -16017.25 -16017.25 -16083.031 -16083.031 254.57873 254.57873 36815.138 36815.138 -518.71267 -518.71267 Loop time of 148.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.302 hours/ns, 6.726 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 | 148.46 | 148.46 | 148.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18469 | 0.18469 | 0.18469 | 0.0 | 0.12 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106784 ave 106784 max 106784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213568 ave 213568 max 213568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213568 Ave neighs/atom = 106.784 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16017.25 -16017.25 -16083.031 -16083.031 254.57873 254.57873 36815.138 36815.138 -518.71267 -518.71267 5000 -16013.725 -16013.725 -16084.471 -16084.471 273.79386 273.79386 36824.211 36824.211 -8116952 1681.6952 Loop time of 141.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.397 hours/ns, 7.051 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 | 141.48 | 141.48 | 141.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065031 | 0.065031 | 0.065031 | 0.0 | 0.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22819 | 0.22819 | 0.22819 | 0.0 | 0.16 Other | | 0.05181 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106205 ave 106205 max 106205 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212410 ave 212410 max 212410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212410 Ave neighs/atom = 106.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 307.165647546199, Press = -845.796086504256 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15981.876 -15981.876 -16067.899 -16067.899 332.91707 332.91707 36820.391 36820.391 1681.6952 1681.6952 6000 -15983.938 -15983.938 -16071.506 -16071.506 338.89502 338.89502 36855.461 36855.461 -663.56038 -663.56038 Loop time of 137.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.111 hours/ns, 7.289 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 | 136.89 | 136.89 | 136.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04507 | 0.04507 | 0.04507 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 0.17 Other | | 0.03179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106276 ave 106276 max 106276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212552 ave 212552 max 212552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212552 Ave neighs/atom = 106.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445015265993, Press = -69.9618675339606 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15983.938 -15983.938 -16071.506 -16071.506 338.89502 338.89502 36855.461 36855.461 -663.56038 -663.56038 7000 -15987.61 -15987.61 -16062.364 -16062.364 289.30574 289.30574 36862.049 36862.049 -320.70646 -320.70646 Loop time of 159.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.390 hours/ns, 6.258 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.43 | 159.43 | 159.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2994 | 0.2994 | 0.2994 | 0.0 | 0.19 Other | | 0.03176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106150 ave 106150 max 106150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212300 ave 212300 max 212300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212300 Ave neighs/atom = 106.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862733289615, Press = 2.21331236322234 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15987.61 -15987.61 -16062.364 -16062.364 289.30574 289.30574 36862.049 36862.049 -320.70646 -320.70646 8000 -15982.703 -15982.703 -16068.16 -16068.16 330.72747 330.72747 36871.155 36871.155 -1067.8157 -1067.8157 Loop time of 162.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.077 hours/ns, 6.162 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.89 | 161.89 | 161.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25078 | 0.25078 | 0.25078 | 0.0 | 0.15 Other | | 0.03202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105750 ave 105750 max 105750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211500 ave 211500 max 211500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211500 Ave neighs/atom = 105.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.659592991745, Press = -14.4735438481729 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15982.703 -15982.703 -16068.16 -16068.16 330.72747 330.72747 36871.155 36871.155 -1067.8157 -1067.8157 9000 -15984.5 -15984.5 -16065.41 -16065.41 313.12865 313.12865 36822.428 36822.428 1497.5433 1497.5433 Loop time of 140.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.120 hours/ns, 7.101 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 | 140.44 | 140.44 | 140.44 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27442 | 0.27442 | 0.27442 | 0.0 | 0.19 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106011 ave 106011 max 106011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212022 ave 212022 max 212022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212022 Ave neighs/atom = 106.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756485366127, Press = -14.3194875188923 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15978.349 -15978.349 -16062.026 -16062.026 323.83743 323.83743 36866.524 36866.524 -315.58418 -315.58418 10000 -15973.565 -15973.565 -16056.67 -16056.67 321.62441 321.62441 36850.177 36850.177 1142.8982 1142.8982 Loop time of 127.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.382 hours/ns, 7.851 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.14 | 127.14 | 127.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065156 | 0.065156 | 0.065156 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.13 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105852 ave 105852 max 105852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211704 ave 211704 max 211704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211704 Ave neighs/atom = 105.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.850095118204, Press = 9.93529597440815 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15973.565 -15973.565 -16056.67 -16056.67 321.62441 321.62441 36850.177 36850.177 1142.8982 1142.8982 11000 -15973.749 -15973.749 -16058.488 -16058.488 327.94969 327.94969 36823.983 36823.983 2431.7975 2431.7975 Loop time of 141.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.269 hours/ns, 7.074 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 | 140.96 | 140.96 | 140.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085128 | 0.085128 | 0.085128 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31373 | 0.31373 | 0.31373 | 0.0 | 0.22 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105740 ave 105740 max 105740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211480 ave 211480 max 211480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211480 Ave neighs/atom = 105.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.240269851442, Press = -4.32439018797479 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15973.749 -15973.749 -16058.488 -16058.488 327.94969 327.94969 36823.983 36823.983 2431.7975 2431.7975 12000 -15971.94 -15971.94 -16056.946 -16056.946 328.98104 328.98104 36914.844 36914.844 -2211.307 -2211.307 Loop time of 142.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.522 hours/ns, 7.028 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.34 | 140.34 | 140.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23412 | 0.23412 | 0.23412 | 0.0 | 0.17 Other | | 0.03181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106169 ave 106169 max 106169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212338 ave 212338 max 212338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212338 Ave neighs/atom = 106.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.616437865613, Press = -3.60354683364838 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15979.186 -15979.186 -16061.9 -16061.9 320.11392 320.11392 36843.374 36843.374 963.16669 963.16669 13000 -15985.175 -15985.175 -16067.645 -16067.645 319.16971 319.16971 36857.383 36857.383 -469.60062 -469.60062 Loop time of 139.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.619 ns/day, 38.775 hours/ns, 7.164 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.25 | 139.25 | 139.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07485 | 0.07485 | 0.07485 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.18 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105930 ave 105930 max 105930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211860 ave 211860 max 211860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211860 Ave neighs/atom = 105.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029136385887, Press = 1.02916547901487 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15985.175 -15985.175 -16067.645 -16067.645 319.16971 319.16971 36857.383 36857.383 -469.60062 -469.60062 14000 -15986.37 -15986.37 -16065.095 -16065.095 304.6703 304.6703 36818.117 36818.117 1960.1069 1960.1069 Loop time of 133.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.155 hours/ns, 7.476 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.43 | 133.43 | 133.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084802 | 0.084802 | 0.084802 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2144 | 0.2144 | 0.2144 | 0.0 | 0.16 Other | | 0.0319 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106016 ave 106016 max 106016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212032 ave 212032 max 212032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neigghbors = 213366 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888504566016, Press = 2.07189868393018 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16016.647 -16016.647 -16079.973 -16079.973 245.07724 245.07724 36808.21 36808.21 359.51898 359.51898 15000 -16014.887 -16014.887 -16081.054 -16081.054 256.07332 256.07332 36815.504 36815.504 -183.83764 -183.83764 Loop time of 144.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.223 hours/ns, 6.906 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.54 | 144.54 | 144.54 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044994 | 0.044994 | 0.044994 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.12 Other | | 0.0516 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106814 ave 106814 max 106814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213628 ave 213628 max 213628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213628 Ave neighs/atom = 106.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969702420112, Press = 3.98214518790539 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16014.887 -16014.887 -16081.054 -16081.054 256.07332 256.07332 36815.504 36815.504 -183.83764 -183.83764 16000 -16015.173 -16015.173 -16081.592 -16081.592 257.04535 257.04535 36797.38 36797.38 624.1224 624.1224 Loop time of 133.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.216 hours/ns, 7.464 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 | 133.48 | 133.48 | 133.48 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32027 | 0.32027 | 0.32027 | 0.0 | 0.24 Other | | 0.05166 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106828 ave 106828 max 106828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213656 ave 213656 max 213656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213656 Ave neighs/atom = 106.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02268215199, Press = 5.11577363421956 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16015.173 -16015.173 -16081.592 -16081.592 257.04535 257.04535 36797.38 36797.38 624.1224 624.1224 17000 -16013.636 -16013.636 -16080.181 -16080.181 257.53531 257.53531 36813.626 36813.626 21.965514 21.965514 Loop time of 123.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.366 hours/ns, 8.083 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.49 | 123.49 | 123.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064881 | 0.064881 | 0.064881 | 0.0 | 0.05 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.11 Other | | 0.03168 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107016 ave 107016 max 107016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214032 ave 214032 max 214032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214032 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055214645518, Press = -0.987723914637931 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16013.636 -16013.636 -16080.181 -16080.181 257.53531 257.53531 36813.626 36813.626 21.965514 21.965514 18000 -16015.82 -16015.82 -16082.862 -16082.862 259.46035 259.46035 36854.852 36854.852 -2457.3625 -2457.3625 Loop time of 122.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.703 ns/day, 34.119 hours/ns, 8.141 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 | 122.47 | 122.47 | 122.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084841 | 0.084841 | 0.084841 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22143 | 0.22143 | 0.22143 | 0.0 | 0.18 Other | | 0.05195 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106835 ave 106835 max 106835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213670 ave 213670 max 213670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213670 Ave neighs/atom = 106.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127395482655, Press = 0.404885149027601 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16015.82 -16015.82 -16082.862 -16082.862 259.46035 259.46035 36854.852 36854.852 -2457.3625 -2457.3625 19000 -16016.085 -16016.085 -16079.336 -16079.336 244.78843 244.78843 36799.032 36799.032 578.1125 578.1125 Loop time of 117.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.761 hours/ns, 8.479 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.61 | 117.61 | 117.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084635 | 0.084635 | 0.084635 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20941 | 0.20941 | 0.20941 | 0.0 | 0.18 Other | | 0.02992 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106612 ave 106612 max 106612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213224 ave 213224 max 213224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213224 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16708857802, Press = 4.95159479467962 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16016.085 -16016.085 -16079.336 -16079.336 244.78843 244.78843 36799.032 36799.032 578.1125 578.1125 20000 -16016.504 -16016.504 -16081.081 -16081.081 249.91886 249.91886 36815.873 36815.873 -80.793533 -80.793533 Loop time of 116.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.496 hours/ns, 8.548 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.61 | 116.61 | 116.61 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09473 | 0.09473 | 0.09473 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 0.23 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106748 ave 106748 max 106748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213496 ave 213496 max 213496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213496 Ave neighs/atom = 106.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159128547598, Press = 3.64514754650456 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16016.504 -16016.504 -16081.081 -16081.081 249.91886 249.91886 36815.873 36815.873 -80.793533 -80.793533 21000 -16015.331 -16015.331 -16079.63 -16079.63 248.84472 248.84472 36732.566 36732.566 4143.3381 4143.3381 Loop time of 119.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.161 hours/ns, 8.377 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.1 | 119.1 | 119.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06481 | 0.06481 | 0.06481 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19937 | 0.19937 | 0.19937 | 0.0 | 0.17 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106725 ave 106725 max 106725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213450 ave 213450 max 213450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213450 Ave neighs/atom = 106.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163848396899, Press = -0.413127832688285 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16015.331 -16015.331 -16079.63 -16079.63 248.84472 248.84472 36732.566 36732.566 4143.3381 4143.3381 22000 -16017.236 -16017.236 -16081.541 -16081.541 248.86525 248.86525 36812.322 36812.322 -87.130431 -87.130431 Loop time of 129.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.981 hours/ns, 7.720 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.22 | 129.22 | 129.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044649 | 0.044649 | 0.044649 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23193 | 0.23193 | 0.23193 | 0.0 | 0.18 Other | | 0.03174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107275 ave 107275 max 107275 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214550 ave 214550 max 214550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214550 Ave neighs/atom = 107.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165966720207, Press = 1.40644574654002 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16017.236 -16017.236 -16081.541 -16081.541 248.86525 248.86525 36812.322 36812.322 -87.130431 -87.130431 23000 -16016.241 -16016.241 -16075.694 -16075.694 230.08956 230.08956 36876.872 36876.872 -3054.8073 -3054.8073 Loop time of 122.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.020 hours/ns, 8.165 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 | 122.23 | 122.23 | 122.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20576 | 0.20576 | 0.20576 | 0.0 | 0.17 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106683 ave 106683 max 106683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213366 ave 213366 max 213366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213366 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177332638641, Press = 0.650730907273435 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16016.241 -16016.241 -16075.694 -16075.694 230.08956 230.08956 36876.872 36876.872 -3054.8073 -3054.8073 24000 -16013.227 -16013.227 -16079.307 -16079.307 255.73566 255.73566 36800.644 36800.644 712.71112 712.71112 Loop time of 127.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.552 hours/ns, 7.813 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.74 | 127.74 | 127.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064712 | 0.064712 | 0.064712 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.13 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106260 ave 106260 max 106260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212520 ave 212520 max 212520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212520 Ave neighs/atom = 106.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129845634481, Press = 3.23764957773689 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16013.227 -16013.227 -16079.307 -16079.307 255.73566 255.73566 36800.644 36800.644 712.71112 712.71112 25000 -16015.381 -16015.381 -16079.968 -16079.968 249.9591 249.9591 36822.898 36822.898 -342.82036 -342.82036 Loop time of 137.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.156 hours/ns, 7.280 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.04 | 137.04 | 137.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044739 | 0.044739 | 0.044739 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24778 | 0.24778 | 0.24778 | 0.0 | 0.18 Other | | 0.03186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106822 ave 106822 max 106822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213644 ave 213644 max 213644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213644 Ave neighs/atom = 106.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17885436742, Press = 2.79100327309788 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16015.381 -16015.381 -16079.968 -16079.968 249.9591 249.9591 36822.898 36822.898 -342.82036 -342.82036 26000 -16014.563 -16014.563 -16080.228 -16080.228 254.12733 254.12733 36778.146 36778.146 1898.592 1898.592 Loop time of 123.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.192 hours/ns, 8.124 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.9 | 122.9 | 122.9 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.12 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106789 ave 106789 max 106789 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213578 ave 213578 max 213578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213578 Ave neighs/atom = 106.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149654355905, Press = 1.69642208571503 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16014.563 -16014.563 -16080.228 -16080.228 254.12733 254.12733 36778.146 36778.146 1898.592 1898.592 27000 -16013.133 -16013.133 -16079.624 -16079.624 257.32671 257.32671 36793.306 36793.306 1154.886 1154.886 Loop time of 117.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.750 hours/ns, 8.482 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.63 | 117.63 | 117.63 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04474 | 0.04474 | 0.04474 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.16 Other | | 0.03188 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107238 ave 107238 max 107238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214476 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.141014060566, Press = 0.715460075136013 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16013.133 -16013.133 -16079.624 -16079.624 257.32671 257.32671 36793.306 36793.306 1154.886 1154.886 28000 -16016.825 -16016.825 -16077.104 -16077.104 233.28877 233.28877 36853.329 36853.329 -1790.3105 -1790.3105 Loop time of 95.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.481 hours/ns, 10.490 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.094 | 95.094 | 95.094 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044754 | 0.044754 | 0.044754 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.15 Other | | 0.05178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107026 ave 107026 max 107026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214052 ave 214052 max 214052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214052 Ave neighs/atom = 107.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08632634245, Press = 0.605607324339529 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16016.825 -16016.825 -16077.104 -16077.104 233.28877 233.28877 36853.329 36853.329 -1790.3105 -1790.3105 29000 -16013.302 -16013.302 -16078.761 -16078.761 253.33529 253.33529 36781.714 36781.714 1780.8114 1780.8114 Loop time of 98.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.231 hours/ns, 10.201 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.731 | 97.731 | 97.731 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084468 | 0.084468 | 0.084468 | 0.0 | 0.09 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.02 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.17 Other | | 0.03163 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106309 ave 106309 max 106309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212618 ave 212618 max 212618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212618 Ave neighs/atom = 106.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.098903495516, Press = 2.65160070220671 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16013.302 -16013.302 -16078.761 -16078.761 253.33529 253.33529 36781.714 36781.714 1780.8114 1780.8114 30000 -16014.186 -16014.186 -16080.739 -16080.739 257.56652 257.56652 36810.557 36810.557 244.60439 244.60439 Loop time of 88.0319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.453 hours/ns, 11.360 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.823 | 87.823 | 87.823 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044335 | 0.044335 | 0.044335 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.13 Other | | 0.05153 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106918 ave 106918 max 106918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213836 ave 213836 max 213836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213836 Ave neighs/atom = 106.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073070033071, Press = 0.586115714439645 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16014.186 -16014.186 -16080.739 -16080.739 257.56652 257.56652 36810.557 36810.557 244.60439 244.60439 31000 -16017.121 -16017.121 -16080.624 -16080.624 245.76112 245.76112 36838.935 36838.935 -1608.4124 -1608.4124 Loop time of 96.2978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.384 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.09 | 96.09 | 96.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064892 | 0.064892 | 0.064892 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.12 Other | | 0.0319 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106828 ave 106828 max 106828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213656 ave 213656 max 213656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213656 Ave neighs/atom = 106.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124561743145, Press = 0.339805809445565 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16017.121 -16017.121 -16080.624 -16080.624 245.76112 245.76112 36838.935 36838.935 -1608.4124 -1608.4124 32000 -16015.226 -16015.226 -16079.488 -16079.488 248.70208 248.70208 36811.586 36811.586 184.91601 184.91601 Loop time of 130.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.324 hours/ns, 7.647 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.44 | 130.44 | 130.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.22 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106624 ave 106624 max 106624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213248 ave 213248 max 213248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213248 Ave neighs/atom = 106.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089769100775, Press = 1.71583817637342 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16015.226 -16015.226 -16079.488 -16079.488 248.70208 248.70208 36811.586 36811.586 184.91601 184.91601 33000 -16016.249 -16016.249 -16079.375 -16079.375 244.30467 244.30467 36783.805 36783.805 1627.978 1627.978 Loop time of 126.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.075 hours/ns, 7.920 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.93 | 125.93 | 125.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044942 | 0.044942 | 0.044942 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 0.20 Other | | 0.04198 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106824 ave 106824 max 106824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213648 ave 213648 max 213648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213648 Ave neighs/atom = 106.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.100903099002, Press = 1.01263504665571 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16016.249 -16016.249 -16079.375 -16079.375 244.30467 244.30467 36783.805 36783.805 1627.978 1627.978 34000 -16016.241 -16016.241 -16080.285 -16080.285 247.85681 247.85681 36790.608 36790.608 1146.2423 1146.2423 Loop time of 113.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.620 hours/ns, 8.785 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.51 | 113.51 | 113.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19449 | 0.19449 | 0.19449 | 0.0 | 0.17 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106754 ave 106754 max 106754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213508 ave 213508 max 213508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213508 Ave neighs/atom = 106.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135222774443, Press = 0.919466800403725 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16016.241 -16016.241 -16080.285 -16080.285 247.85681 247.85681 36790.608 36790.608 1146.2423 1146.2423 35000 -16015.383 -16015.383 -16080.357 -16080.357 251.45796 251.45796 36813.064 36813.064 67.956815 67.956815 Loop time of 96.5678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.824 hours/ns, 10.355 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.321 | 96.321 | 96.321 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044789 | 0.044789 | 0.044789 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19044 | 0.19044 | 0.19044 | 0.0 | 0.20 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106811 ave 106811 max 106811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213622 ave 213622 max 213622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213622 Ave neighs/atom = 106.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146332422644, Press = 1.66939732587733 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16015.383 -16015.383 -16080.357 -16080.357 251.45796 251.45796 36813.064 36813.064 67.956815 67.956815 36000 -16015.456 -16015.456 -16080.962 -16080.962 253.51663 253.51663 36811.986 36811.986 -11.174143 -11.174143 Loop time of 102.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.58 | 100.58 | 100.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044736 | 0.044736 | 0.044736 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.11 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106001 ave 106001 max 106001 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212002 ave 212002 max 212002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212002 Ave neighs/atom = 106.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152455894775, Press = 1.26101274133799 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16006.427 -16006.427 -16074.892 -16074.892 264.96585 264.96585 36803.283 36803.283 1241.8557 1241.8557 37000 -16005.292 -16005.292 -16077.337 -16077.337 278.82064 278.82064 36844.286 36844.286 -1178.0916 -1178.0916 Loop time of 97.7607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.156 hours/ns, 10.229 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.557 | 97.557 | 97.557 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 0.17 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106629 ave 106629 max 106629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213258 ave 213258 max 213258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213258 Ave neighs/atom = 106.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177659967452, Press = -0.630752665244732 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.292 -16005.292 -16077.337 -16077.337 278.82064 278.82064 36844.286 36844.286 -1178.0916 -1178.0916 38000 -16004.788 -16004.788 -16076.577 -16076.577 277.8311 277.8311 36818.681 36818.681 312.49411 312.49411 Loop time of 84.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.559 hours/ns, 11.791 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.643 | 84.643 | 84.643 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044692 | 0.044692 | 0.044692 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.13 Other | | 0.01134 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106582 ave 106582 max 106582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213164 ave 213164 max 213164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213164 Ave neighs/atom = 106.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215375063624, Press = 2.53459909224622 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16004.788 -16004.788 -16076.577 -16076.577 277.8311 277.8311 36818.681 36818.681 312.49411 312.49411 39000 -16005.613 -16005.613 -16076.166 -16076.166 273.04914 273.04914 36848.858 36848.858 -1227.9275 -1227.9275 Loop time of 84.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.342 hours/ns, 11.901 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.822 | 83.822 | 83.822 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044761 | 0.044761 | 0.044761 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.18 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106544 ave 106544 max 106544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213088 ave 213088 max 213088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213088 Ave neighs/atom = 106.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230553736477, Press = -0.783285185393486 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16005.613 -16005.613 -16076.166 -16076.166 273.04914 273.04914 36848.858 36848.858 -1227.9275 -1227.9275 40000 -16004.475 -16004.475 -16075.105 -16075.105 273.34271 273.34271 36785.623 36785.623 2221.9457 2221.9457 Loop time of 84.203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.390 hours/ns, 11.876 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.972 | 83.972 | 83.972 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044941 | 0.044941 | 0.044941 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.16 Other | | 0.05153 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106483 ave 106483 max 106483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212966 ave 212966 max 212966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212966 Ave neighs/atom = 106.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203831913851, Press = 1.73488546642365 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16004.475 -16004.475 -16075.105 -16075.105 273.34271 273.34271 36785.623 36785.623 2221.9457 2221.9457 41000 -16006.633 -16006.633 -16076.169 -16076.169 269.11193 269.11193 36848.77 36848.77 -1266.6482 -1266.6482 Loop time of 84.0866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.357 hours/ns, 11.892 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.839 | 83.839 | 83.839 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 0.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.20 Other | | 0.03146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106841 ave 106841 max 106841 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213682 ave 213682 max 213682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213682 Ave neighs/atom = 106.841 Neighbor list builds = 0 Dangerous builds = 0 36826.6422476205 LAMMPS calculation completed