LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000348806 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 79482.6392486835 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 29.57051 29.57051 -111.62382 -111.62382 273.15 273.15 79482.639 79482.639 1897.4229 1897.4229 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 Loop time of 12.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.183 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 95.54 Neigh | 0.34578 | 0.34578 | 0.34578 | 0.0 | 2.77 Comm | 0.048446 | 0.048446 | 0.048446 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.16 Other | | 0.01726 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7399 ave 7399 max 7399 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: 601756 ave 601756 max 601756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601756 Ave neighs/atom = 150.439 Neighbor list builds = 18 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) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 Loop time of 8.91491 on 1 procs for 1000 steps with 4000 atoms Performance: 9.692 ns/day, 2.476 hours/ns, 112.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4174 | 8.4174 | 8.4174 | 0.0 | 94.42 Neigh | 0.29452 | 0.29452 | 0.29452 | 0.0 | 3.30 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1433 | 0.1433 | 0.1433 | 0.0 | 1.61 Other | | 0.01653 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502 ave 6502 max 6502 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: 442188 ave 442188 max 442188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442188 Ave neighs/atom = 110.547 Neighbor list builds = 20 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) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 Loop time of 6.69412 on 1 procs for 1000 steps with 4000 atoms Performance: 12.907 ns/day, 1.859 hours/ns, 149.385 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2769 | 6.2769 | 6.2769 | 0.0 | 93.77 Neigh | 0.22172 | 0.22172 | 0.22172 | 0.0 | 3.31 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 2.11 Other | | 0.01573 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 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: 344174 ave 344174 max 344174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344174 Ave neighs/atom = 86.0435 Neighbor list builds = 19 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) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 Loop time of 5.27697 on 1 procs for 1000 steps with 4000 atoms Performance: 16.373 ns/day, 1.466 hours/ns, 189.503 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.903 | 4.903 | 4.903 | 0.0 | 92.91 Neigh | 0.18548 | 0.18548 | 0.18548 | 0.0 | 3.51 Comm | 0.034377 | 0.034377 | 0.034377 | 0.0 | 0.65 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13903 | 0.13903 | 0.13903 | 0.0 | 2.63 Other | | 0.01508 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283 ave 5283 max 5283 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: 275528 ave 275528 max 275528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275528 Ave neighs/atom = 68.882 Neighbor list builds = 18 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) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 Loop time of 4.44247 on 1 procs for 1000 steps with 4000 atoms Performance: 19.449 ns/day, 1.234 hours/ns, 225.100 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0867 | 4.0867 | 4.0867 | 0.0 | 91.99 Neigh | 0.16872 | 0.16872 | 0.16872 | 0.0 | 3.80 Comm | 0.031593 | 0.031593 | 0.031593 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 3.17 Other | | 0.01466 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 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: 222030 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 55.5075 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 271.845005936257, Press = 624.576951556007 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 Loop time of 3.69262 on 1 procs for 1000 steps with 4000 atoms Performance: 23.398 ns/day, 1.026 hours/ns, 270.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3545 | 3.3545 | 3.3545 | 0.0 | 90.84 Neigh | 0.15217 | 0.15217 | 0.15217 | 0.0 | 4.12 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 0.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 3.85 Other | | 0.01442 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 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: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.637320348223, Press = 571.817511779208 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 Loop time of 2.88896 on 1 procs for 1000 steps with 4000 atoms Performance: 29.907 ns/day, 0.802 hours/ns, 346.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5901 | 2.5901 | 2.5901 | 0.0 | 89.66 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 4.32 Comm | 0.026387 | 0.026387 | 0.026387 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1347 | 0.1347 | 0.1347 | 0.0 | 4.66 Other | | 0.01301 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 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: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 37.8165 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.659443953584, Press = 511.057497644628 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 Loop time of 2.73955 on 1 procs for 1000 steps with 4000 atoms Performance: 31.538 ns/day, 0.761 hours/ns, 365.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4206 | 2.4206 | 2.4206 | 0.0 | 88.36 Neigh | 0.13264 | 0.13264 | 0.13264 | 0.0 | 4.84 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 5.30 Other | | 0.01421 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 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: 125262 ave 125262 max 125262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125262 Ave neighs/atom = 31.3155 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.853745928131, Press = 459.751313256106 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 Loop time of 2.24959 on 1 procs for 1000 steps with 4000 atoms Performance: 38.407 ns/day, 0.625 hours/ns, 444.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9554 | 1.9554 | 1.9554 | 0.0 | 86.92 Neigh | 0.1176 | 0.1176 | 0.1176 | 0.0 | 5.23 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13941 | 0.13941 | 0.13941 | 0.0 | 6.20 Other | | 0.01301 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 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: 104688 ave 104688 max 104688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104688 Ave neighs/atom = 26.172 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.979210147505, Press = 417.179632674768 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 Loop time of 1.87305 on 1 procs for 1000 steps with 4000 atoms Performance: 46.128 ns/day, 0.520 hours/ns, 533.888 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 85.58 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 5.37 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 1.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 7.21 Other | | 0.01248 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 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: 87886 ave 87886 max 87886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87886 Ave neighs/atom = 21.9715 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.011246042723, Press = 381.023086711194 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 Loop time of 1.70796 on 1 procs for 1000 steps with 4000 atoms Performance: 50.587 ns/day, 0.474 hours/ns, 585.493 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 83.89 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 5.86 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14074 | 0.14074 | 0.14074 | 0.0 | 8.24 Other | | 0.01284 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 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: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 18.4325 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.01622193806, Press = 349.865803850443 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 Loop time of 1.38884 on 1 procs for 1000 steps with 4000 atoms Performance: 62.210 ns/day, 0.386 hours/ns, 720.025 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 82.15 Neigh | 0.084386 | 0.084386 | 0.084386 | 0.0 | 6.08 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 9.56 Other | | 0.01153 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2879 ave 2879 max 2879 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: 62250 ave 62250 max 62250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62250 Ave neighs/atom = 15.5625 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.965295291028, Press = 322.788140109935 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 Loop time of 1.31883 on 1 procs for 1000 steps with 4000 atoms Performance: 65.512 ns/day, 0.366 hours/ns, 758.246 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 80.87 Neigh | 0.080631 | 0.080631 | 0.080631 | 0.0 | 6.11 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 1.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 10.62 Other | | 0.01246 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 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: 53254 ave 53254 max 53254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53254 Ave neighs/atom = 13.3135 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.716570299568, Press = 299.072751637535 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 Loop time of 1.15511 on 1 procs for 1000 steps with 4000 atoms Performance: 74.798 ns/day, 0.321 hours/ns, 865.720 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91399 | 0.91399 | 0.91399 | 0.0 | 79.13 Neigh | 0.073877 | 0.073877 | 0.073877 | 0.0 | 6.40 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 1.56 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.1373 | 0.1373 | 0.1373 | 0.0 | 11.89 Other | | 0.01191 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 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: 44840 ave 44840 max 44840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44840 Ave neighs/atom = 11.21 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.786870405696, Press = 278.30824917467 Setting up Verlet run ... Unit style : metal Current step : 14000 Time ste : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 Loop time of 1.11978 on 1 procs for 1000 steps with 4000 atoms Performance: 77.158 ns/day, 0.311 hours/ns, 893.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86789 | 0.86789 | 0.86789 | 0.0 | 77.51 Neigh | 0.075333 | 0.075333 | 0.075333 | 0.0 | 6.73 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 1.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 12.97 Other | | 0.01261 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322 ave 2322 max 2322 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: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 9.3185 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.374111891855, Press = 298.285021046423 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 Loop time of 0.973001 on 1 procs for 1000 steps with 4000 atoms Performance: 88.797 ns/day, 0.270 hours/ns, 1027.748 timesteps/s 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73398 | 0.73398 | 0.73398 | 0.0 | 75.43 Neigh | 0.068065 | 0.068065 | 0.068065 | 0.0 | 7.00 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 1.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 14.57 Other | | 0.01194 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 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: 31838 ave 31838 max 31838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31838 Ave neighs/atom = 7.9595 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.4886629781, Press = 279.424420204831 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 Loop time of 0.880416 on 1 procs for 1000 steps with 4000 atoms Performance: 98.135 ns/day, 0.245 hours/ns, 1135.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64844 | 0.64844 | 0.64844 | 0.0 | 73.65 Neigh | 0.063205 | 0.063205 | 0.063205 | 0.0 | 7.18 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 1.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14065 | 0.14065 | 0.14065 | 0.0 | 15.98 Other | | 0.01181 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 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: 26786 ave 26786 max 26786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26786 Ave neighs/atom = 6.6965 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.457280661527, Press = 262.487628673332 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 Loop time of 0.77289 on 1 procs for 1000 steps with 4000 atoms Performance: 111.788 ns/day, 0.215 hours/ns, 1293.845 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55429 | 0.55429 | 0.55429 | 0.0 | 71.72 Neigh | 0.055447 | 0.055447 | 0.055447 | 0.0 | 7.17 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 1.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 17.72 Other | | 0.01124 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1864 ave 1864 max 1864 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: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 5.732 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.510940330038, Press = 247.25387336059 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 Loop time of 0.731921 on 1 procs for 1000 steps with 4000 atoms Performance: 118.046 ns/day, 0.203 hours/ns, 1366.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 70.56 Neigh | 0.05017 | 0.05017 | 0.05017 | 0.0 | 6.85 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 1.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 19.06 Other | | 0.01136 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 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: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 4.9265 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.495387282653, Press = 233.491152258389 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 Loop time of 0.626474 on 1 procs for 1000 steps with 4000 atoms Performance: 137.915 ns/day, 0.174 hours/ns, 1596.236 timesteps/s 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 67.97 Neigh | 0.044775 | 0.044775 | 0.044775 | 0.0 | 7.15 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 2.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 21.11 Other | | 0.01041 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 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: 16622 ave 16622 max 16622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16622 Ave neighs/atom = 4.1555 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.392447237972, Press = 221.002577132097 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 Loop time of 0.686648 on 1 procs for 1000 steps with 4000 atoms Performance: 125.829 ns/day, 0.191 hours/ns, 1456.350 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46191 | 0.46191 | 0.46191 | 0.0 | 67.27 Neigh | 0.049474 | 0.049474 | 0.049474 | 0.0 | 7.21 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 21.62 Other | | 0.01215 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1597 ave 1597 max 1597 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: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14162 Ave neighs/atom = 3.5405 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.405878548515, Press = 209.653299270611 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 Loop time of 0.592036 on 1 procs for 1000 steps with 4000 atoms Performance: 145.937 ns/day, 0.164 hours/ns, 1689.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38327 | 0.38327 | 0.38327 | 0.0 | 64.74 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 7.45 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.14027 | 0.14027 | 0.14027 | 0.0 | 23.69 Other | | 0.01116 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 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: 11606 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 2.9015 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.45694664351, Press = 199.294842351287 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 Loop time of 0.538448 on 1 procs for 1000 steps with 4000 atoms Performance: 160.461 ns/day, 0.150 hours/ns, 1857.190 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3384 | 0.3384 | 0.3384 | 0.0 | 62.85 Neigh | 0.03984 | 0.03984 | 0.03984 | 0.0 | 7.40 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 2.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 25.44 Other | | 0.01084 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1452 ave 1452 max 1452 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: 10126 ave 10126 max 10126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10126 Ave neighs/atom = 2.5315 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.403759108002, Press = 189.804867404174 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 Loop time of 0.47113 on 1 procs for 1000 steps with 4000 atoms Performance: 183.389 ns/day, 0.131 hours/ns, 2122.557 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28527 | 0.28527 | 0.28527 | 0.0 | 60.55 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 7.85 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 2.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12809 | 0.12809 | 0.12809 | 0.0 | 27.19 Other | | 0.00965 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 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: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 2.1005 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 312.409587973578, Press = 181.097490139675 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 Loop time of 0.532457 on 1 procs for 1000 steps with 4000 atoms Performance: 162.267 ns/day, 0.148 hours/ns, 1878.086 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 60.12 Neigh | 0.042377 | 0.042377 | 0.042377 | 0.0 | 7.96 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 2.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.14581 | 0.14581 | 0.14581 | 0.0 | 27.39 Other | | 0.0118 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 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: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7236 Ave neighs/atom = 1.809 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.432885406625, Press = 173.08208883212 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 Loop time of 0.513375 on 1 procs for 1000 steps with 4000 atoms Performance: 168.298 ns/day, 0.143 hours/ns, 1947.894 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30247 | 0.30247 | 0.30247 | 0.0 | 58.92 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 8.07 Comm | 0.011917 | 0.011917 | 0.011917 | 0.0 | 2.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14587 | 0.14587 | 0.14587 | 0.0 | 28.41 Other | | 0.01165 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 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: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6238 Ave neighs/atom = 1.5595 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 312.390426057496, Press = 165.684477323716 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 Loop time of 0.420359 on 1 procs for 1000 steps with 4000 atoms Performance: 205.539 ns/day, 0.117 hours/ns, 2378.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23733 | 0.23733 | 0.23733 | 0.0 | 56.46 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 8.23 Comm | 0.0098596 | 0.0098596 | 0.0098596 | 0.0 | 2.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 30.71 Other | | 0.009463 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 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: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5404 Ave neighs/atom = 1.351 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.445207116323, Press = 158.847698743875 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 Loop time of 0.447773 on 1 procs for 1000 steps with 4000 atoms Performance: 192.955 ns/day, 0.124 hours/ns, 2233.275 timesteps/s 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24854 | 0.24854 | 0.24854 | 0.0 | 55.51 Neigh | 0.039876 | 0.039876 | 0.039876 | 0.0 | 8.91 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 30.94 Other | | 0.01043 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 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: 4564 ave 4564 max 4564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4564 Ave neighs/atom = 1.141 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 312.473398579286, Press = 152.50746069158 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 Loop time of 0.423437 on 1 procs for 1000 steps with 4000 atoms Performance: 204.044 ns/day, 0.118 hours/ns, 2361.626 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2302 | 0.2302 | 0.2302 | 0.0 | 54.36 Neigh | 0.03712 | 0.03712 | 0.03712 | 0.0 | 8.77 Comm | 0.0094364 | 0.0094364 | 0.0094364 | 0.0 | 2.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.13652 | 0.13652 | 0.13652 | 0.0 | 32.24 Other | | 0.01013 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 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: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 312.52029046621, Press = 146.618355204195 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 Loop time of 0.470596 on 1 procs for 1000 steps with 4000 atoms Performance: 183.597 ns/day, 0.131 hours/ns, 2124.965 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 53.67 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 9.44 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 32.22 Other | | 0.01158 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 904 ave 904 max 904 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: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3288 Ave neighs/atom = 0.822 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 312.559072295314, Press = 141.136706834093 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 Loop time of 0.352236 on 1 procs for 1000 steps with 4000 atoms Performance: 245.290 ns/day, 0.098 hours/ns, 2839.005 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17679 | 0.17679 | 0.17679 | 0.0 | 50.19 Neigh | 0.035691 | 0.035691 | 0.035691 | 0.0 | 10.13 Comm | 0.0079834 | 0.0079834 | 0.0079834 | 0.0 | 2.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 34.99 Other | | 0.008498 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 859 ave 859 max 859 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: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 312.54085491281, Press = 136.022966315184 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 Loop time of 0.379235 on 1 procs for 1000 steps with 4000 atoms Performance: 227.827 ns/day, 0.105 hours/ns, 2636.887 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.187 | 0.187 | 0.187 | 0.0 | 49.31 Neigh | 0.041276 | 0.041276 | 0.041276 | 0.0 | 10.88 Comm | 0.0084229 | 0.0084229 | 0.0084229 | 0.0 | 2.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.13308 | 0.13308 | 0.13308 | 0.0 | 35.09 Other | | 0.009425 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 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: 2394 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394 Ave neighs/atom = 0.5985 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 312.558364151415, Press = 131.246302366248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 Loop time of 0.334202 on 1 procs for 1000 steps with 4000 atoms Performance: 258.526 ns/day, 0.093 hours/ns, 2992.202 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15828 | 0.15828 | 0.15828 | 0.0 | 47.36 Neigh | 0.038528 | 0.038528 | 0.038528 | 0.0 | 11.53 Comm | 0.0073807 | 0.0073807 | 0.0073807 | 0.0 | 2.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 36.45 Other | | 0.008172 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 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: 2026 ave 2026 max 2026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2026 Ave neighs/atom = 0.5065 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 312.577184415918, Press = 126.775700373401 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 Loop time of 0.344054 on 1 procs for 1000 steps with 4000 atoms Performance: 251.123 ns/day, 0.096 hours/ns, 2906.521 timesteps/s 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15922 | 0.15922 | 0.15922 | 0.0 | 46.28 Neigh | 0.042135 | 0.042135 | 0.042135 | 0.0 | 12.25 Comm | 0.007453 | 0.007453 | 0.007453 | 0.0 | 2.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.1265 | 0.1265 | 0.1265 | 0.0 | 36.77 Other | | 0.008717 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 740 ave 740 max 740 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: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1696 Ave neighs/atom = 0.424 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 312.594184754306, Press = 122.584563597585 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.419 | 8.419 | 8.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 Loop time of 0.415885 on 1 procs for 1000 steps with 4000 atoms Performance: 207.750 ns/day, 0.116 hours/ns, 2404.511 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19147 | 0.19147 | 0.19147 | 0.0 | 46.04 Neigh | 0.056225 | 0.056225 | 0.056225 | 0.0 | 13.52 Comm | 0.008898 | 0.008898 | 0.008898 | 0.0 | 2.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 35.75 Other | | 0.01057 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 701 ave 701 max 701 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: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458 Ave neighs/atom = 0.3645 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 312.594994107249, Press = 118.64831687302 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 Loop time of 0.347961 on 1 procs for 1000 steps with 4000 atoms Performance: 248.304 ns/day, 0.097 hours/ns, 2873.886 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15394 | 0.15394 | 0.15394 | 0.0 | 44.24 Neigh | 0.048741 | 0.048741 | 0.048741 | 0.0 | 14.01 Comm | 0.007262 | 0.007262 | 0.007262 | 0.0 | 2.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 37.18 Other | | 0.008623 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 664 ave 664 max 664 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: 1324 ave 1324 max 1324 min Histog 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 0.322 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 292.988451830718, Press = 107.751041080189 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 Loop time of 0.317506 on 1 procs for 1000 steps with 4000 atoms Performance: 272.121 ns/day, 0.088 hours/ns, 3149.546 timesteps/s 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13612 | 0.13612 | 0.13612 | 0.0 | 42.87 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 14.16 Comm | 0.0064609 | 0.0064609 | 0.0064609 | 0.0 | 2.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 38.36 Other | | 0.008154 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 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: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 293.0111218464, Press = 104.482293805143 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 Loop time of 0.369743 on 1 procs for 1000 steps with 4000 atoms Performance: 233.676 ns/day, 0.103 hours/ns, 2704.580 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15832 | 0.15832 | 0.15832 | 0.0 | 42.82 Neigh | 0.058139 | 0.058139 | 0.058139 | 0.0 | 15.72 Comm | 0.0074654 | 0.0074654 | 0.0074654 | 0.0 | 2.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.13625 | 0.13625 | 0.13625 | 0.0 | 36.85 Other | | 0.009537 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 292.997119257305, Press = 101.398539751326 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.594 | 9.594 | 9.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 39000 149.87005 149.87005 -0.070564304 -0.070564304 290.07029 290.07029 84840081 84840081 1.8871166 1.8871166 Loop time of 0.442709 on 1 procs for 1000 steps with 4000 atoms Performance: 195.162 ns/day, 0.123 hours/ns, 2258.820 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18721 | 0.18721 | 0.18721 | 0.0 | 42.29 Neigh | 0.077307 | 0.077307 | 0.077307 | 0.0 | 17.46 Comm | 0.0089245 | 0.0089245 | 0.0089245 | 0.0 | 2.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.15747 | 0.15747 | 0.15747 | 0.0 | 35.57 Other | | 0.01175 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 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: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 836 Ave neighs/atom = 0.209 Neighbor list builds = 44 Dangerous builds = 0 ERROR: System volume 84840081.2250649 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:01:10 0 1:10 01:10