LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000775099 secs Initial system volume: 75482.4456404676 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 56.240762 56.240762 -105.63002 -105.63002 313.15 313.15 75482.446 75482.446 2290.559 2290.559 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 Loop time of 219.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.880 hours/ns, 4.563 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.04 | 214.04 | 214.04 | 0.0 | 97.66 Neigh | 4.4672 | 4.4672 | 4.4672 | 0.0 | 2.04 Comm | 0.24631 | 0.24631 | 0.24631 | 0.0 | 0.11 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.34671 | 0.34671 | 0.34671 | 0.0 | 0.16 Other | | 0.06969 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17469 ave 17469 max 17469 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: 3.52229e+06 ave 3.52229e+06 max 3.52229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3522292 Ave neighs/atom = 880.573 Neighbor list builds = 19 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 142.48333 142.48333 -20.604048 -20.604048 315.50359 315.50359 111794.35 111794.35 4622.2358 4622.2358 2000 141.07066 141.07066 -21.142587 -21.142587 313.81252 313.81252 152011.46 152011.46 2311.4324 2311.4324 Loop time of 144.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.190 hours/ns, 6.912 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.48 | 140.48 | 140.48 | 0.0 | 97.09 Neigh | 3.5128 | 3.5128 | 3.5128 | 0.0 | 2.43 Comm | 0.251 | 0.251 | 0.251 | 0.0 | 0.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.3907 | 0.3907 | 0.3907 | 0.0 | 0.27 Other | | 0.05008 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14963 ave 14963 max 14963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5892e+06 ave 2.5892e+06 max 2.5892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589202 Ave neighs/atom = 647.301 Neihbor list builds = 22 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 154.12248 154.12248 -20.996346 -20.996346 338.77925 338.77925 152094.54 152094.54 2401.6094 2401.6094 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 Loop time of 103.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.818 hours/ns, 9.639 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.57 | 100.57 | 100.57 | 0.0 | 96.94 Neigh | 2.5266 | 2.5266 | 2.5266 | 0.0 | 2.44 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.33849 | 0.33849 | 0.33849 | 0.0 | 0.33 Other | | 0.06868 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.01678e+06 ave 2.01678e+06 max 2.01678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016778 Ave neighs/atom = 504.195 Neighbor list builds = 20 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 154.92534 154.92534 -18.139935 -18.139935 334.80651 334.80651 195582.5 195582.5 1533.1597 1533.1597 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 Loop time of 117.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.523 hours/ns, 8.541 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.39 | 113.39 | 113.39 | 0.0 | 96.85 Neigh | 3.0637 | 3.0637 | 3.0637 | 0.0 | 2.62 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39969 | 0.39969 | 0.39969 | 0.0 | 0.34 Other | | 0.03248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11795 ave 11795 max 11795 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: 1.60589e+06 ave 1.60589e+06 max 1.60589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1605886 Ave neighs/atom = 401.471 Neighbor list builds = 20 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) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 156.80859 156.80859 -15.183782 -15.183782 332.73091 332.73091 244600.72 244600.72 1078.7708 1078.7708 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 Loop time of 82.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.910 hours/ns, 12.125 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.553 | 79.553 | 79.553 | 0.0 | 96.46 Neigh | 2.3207 | 2.3207 | 2.3207 | 0.0 | 2.81 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39961 | 0.39961 | 0.39961 | 0.0 | 0.48 Other | | 0.04393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10553 ave 10553 max 10553 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: 1.2974e+06 ave 1.2974e+06 max 1.2974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297404 Ave neighs/atom = 324.351 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 334.402001549554, Press = 838.082081611836 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 160.95161 160.95161 -11.824605 -11.824605 334.24731 334.24731 300908.28 300908.28 835.38068 835.38068 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 Loop time of 52.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.036 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.441 | 50.441 | 50.441 | 0.0 | 96.02 Neigh | 1.6304 | 1.6304 | 1.6304 | 0.0 | 3.10 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28721 | 0.28721 | 0.28721 | 0.0 | 0.55 Other | | 0.04469 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9589 ave 9589 max 9589 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: 1.06361e+06 ave 1.06361e+06 max 1.06361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1063610 Ave neighs/atom = 265.902 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.396846675108, Press = 733.588161561179 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 162.84962 162.84962 -9.9181626 -9.9181626 334.23099 334.23099 366467.62 366467.62 642.13656 642.13656 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 Loop time of 56.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.719 hours/ns, 17.672 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.219 | 54.219 | 54.219 | 0.0 | 95.81 Neigh | 1.7461 | 1.7461 | 1.7461 | 0.0 | 3.09 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.45275 | 0.45275 | 0.45275 | 0.0 | 0.80 Other | | 0.03056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8918 ave 8918 max 8918 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: 880756 ave 880756 max 880756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880756 Ave neighs/atom = 220.189 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.189808863839, Press = 652.297270166785 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 162.88457 162.88457 -8.1479799 -8.1479799 330.87407 330.87407 442824.95 442824.95 509.80909 509.80909 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 Loop time of 39.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.022 hours/ns, 25.203 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.889 | 37.889 | 37.889 | 0.0 | 95.49 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 3.26 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33737 | 0.33737 | 0.33737 | 0.0 | 0.85 Other | | 0.04519 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 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: 737616 ave 737616 max 737616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737616 Ave neighs/atom = 184.404 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.047264799765, Press = 588.142655048754 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 165.72996 165.72996 -7.569735 -7.569735 335.26 335.26 532791.14 532791.14 400.94499 400.94499 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 Loop time of 30.798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.555 hours/ns, 32.470 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 95.32 Neigh | 0.97699 | 0.97699 | 0.97699 | 0.0 | 3.17 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 1.05 Other | | 0.02784 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 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: 615846 ave 615846 max 615846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615846 Ave neighs/atom = 153.962 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 333.149228026394, Press = 534.295253490058 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 166.45435 166.45435 -5.5784035 -5.5784035 332.80902 332.80902 638562.82 638562.82 333.35486 333.35486 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 Loop time of 24.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.307 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.933 | 22.933 | 22.933 | 0.0 | 94.73 Neigh | 0.82104 | 0.82104 | 0.82104 | 0.0 | 3.39 Comm | 0.097368 | 0.097368 | 0.097368 | 0.0 | 0.40 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31801 | 0.31801 | 0.31801 | 0.0 | 1.31 Other | | 0.03916 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6936 ave 6936 max 6936 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: 512884 ave 512884 max 512884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512884 Ave neighs/atom = 128.221 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.072512205025, Press = 487.356295660725 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 167.38036 167.38036 -4.848686 -4.848686 333.18876 333.18876 761287.02 761287.02 267.80933 267.80933 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 Loop time of 22.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 93.97 Neigh | 0.78217 | 0.78217 | 0.78217 | 0.0 | 3.50 Comm | 0.11467 | 0.11467 | 0.11467 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40887 | 0.40887 | 0.40887 | 0.0 | 1.83 Other | | 0.04027 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6420 ave 6420 max 6420 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: 433322 ave 433322 max 433322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433322 Ave neighs/atom = 108.331 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.016281971274, Press = 447.339219266905 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 168.28632 168.28632 -4.5317074 -4.5317074 334.32819 334.32819 905515.8 905515.8 221.63927 221.63927 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 Loop time of 22.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.153 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 94.36 Neigh | 0.68574 | 0.68574 | 0.68574 | 0.0 | 3.03 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.45823 | 0.45823 | 0.45823 | 0.0 | 2.02 Other | | 0.02493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 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: 364110 ave 364110 max 364110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364110 Ave neighs/atom = 91.0275 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 333.069717377408, Press = 412.896609724613 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 169.21091 169.21091 -3.3320293 -3.3320293 333.79601 333.79601 1075304.3 1075304.3 187.0701 187.0701 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 Loop time of 14.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.989 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 92.75 Neigh | 0.64897 | 0.64897 | 0.64897 | 0.0 | 4.41 Comm | 0.064802 | 0.064802 | 0.064802 | 0.0 | 0.44 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32694 | 0.32694 | 0.32694 | 0.0 | 2.22 Other | | 0.0255 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5479 ave 5479 max 5479 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: 306994 ave 306994 max 306994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306994 Ave neighs/atom = 76.7485 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.038658752075, Press = 382.580681308051 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 171.24731 171.24731 -3.1126738 -3.1126738 337.3112 337.3112 1273448.6 1273448.6 154.84327 154.84327 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 Loop time of 14.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.074 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.823 | 13.823 | 13.823 | 0.0 | 92.72 Neigh | 0.56644 | 0.56644 | 0.56644 | 0.0 | 3.80 Comm | 0.058279 | 0.058279 | 0.058279 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40137 | 0.40137 | 0.40137 | 0.0 | 2.69 Other | | 0.05962 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083 ave 5083 max 5083 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: 258726 ave 258726 max 258726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258726 Ave neighs/atom = 64.6815 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.948148226422, Press = 355.953257611705 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 166.23154 166.23154 -2.5021017 -2.5021017 326.42667 326.42667 1506005 1506005 126.48682 126.48682 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 Loop time of 10.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.355 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 91.79 Neigh | 0.4604 | 0.4604 | 0.4604 | 0.0 | 4.21 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34745 | 0.34745 | 0.34745 | 0.0 | 3.17 Other | | 0.02392 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 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: 220198 ave 220198 max 220198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220198 Ave neighs/atom = 55.0495 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.064501944205, Press = 332.409582375823 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 170.98751 170.98751 -2.1926082 -2.1926082 335.02868 335.02868 1779612.4 1779612.4 108.68478 108.68478 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 Loop time of 15.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.559 ns/day, 4.318 hours/ns, 64.335 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 91.41 Neigh | 0.74249 | 0.74249 | 0.74249 | 0.0 | 4.78 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44369 | 0.44369 | 0.44369 | 0.0 | 2.85 Other | | 0.024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4363 ave 4363 max 4363 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: 185922 ave 185922 max 185922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185922 Ave neighs/atom = 46.4805 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.171513420821, Press = 311.394641747407 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 171.96868 171.96868 -1.8118498 -1.8118498 336.19022 336.19022 2100010.3 2100010.3 92.071538 92.071538 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 Loop time of 7.90346 on 1 procs for 1000 steps with 4000 atoms Performance: 10.932 ns/day, 2.195 hours/ns, 126.527 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0888 | 7.0888 | 7.0888 | 0.0 | 89.69 Neigh | 0.36849 | 0.36849 | 0.36849 | 0.0 | 4.66 Comm | 0.075629 | 0.075629 | 0.075629 | 0.0 | 0.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 4.22 Other | | 0.03696 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 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: 156998 ave 156998 max 156998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156998 Ave neighs/atom = 39.2495 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.081560185294, Press = 292.533795890044 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 164.72708 164.72708 -1.7544 -1.7544 322.06972 322.06972 2474623.4 2474623.4 73.137489 73.137489 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 Loop time of 7.12344 on 1 procs for 1000 steps with 4000 atoms Performance: 12.129 ns/day, 1.979 hours/ns, 140.382 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3923 | 6.3923 | 6.3923 | 0.0 | 89.74 Neigh | 0.35845 | 0.35845 | 0.35845 | 0.0 | 5.03 Comm | 0.049637 | 0.049637 | 0.049637 | 0.0 | 0.70 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29961 | 0.29961 | 0.29961 | 0.0 | 4.21 Other | | 0.02337 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 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: 133458 ave 133458 max 133458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133458 Ave neighs/atom = 33.3645 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 332.957228913308, Press = 275.549031935788 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.0136 169.0136 -1.3766431 -1.3766431 329.63149 329.63149 2911630.2 2911630.2 63.94054 63.94054 19000 170.58478 170.58478 -1.1057347 -1.1057347 332.14694 332.14694 3425993.9 3425993.9 54.824684 54.824684 Loop time of 6.14861 on 1 procs for 1000 steps with 4000 atoms Performance: 14.052 ns/day, 1.708 hours/ns, 162.638 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3247 | 5.3247 | 5.3247 | 0.0 | 86.60 Neigh | 0.40619 | 0.40619 | 0.40619 | 0.0 | 6.61 Comm | 0.043237 | 0.043237 | 0.043237 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33896 | 0.33896 | 0.33896 | 0.0 | 5.51 Other | | 0.03554 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3539 ave 3539 max 3539 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: 113498 ave 113498 max 113498 min Histogram: 1 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 29.173 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.524265280994, Press = 213.864646854585 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 140.51336 140.51336 -1.1731781 -1.1731781 274.10222 274.10222 3361154.4 3361154.4 46.137618 46.137618 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 Loop time of 6.65341 on 1 procs for 1000 steps with 4000 atoms Performance: 12.986 ns/day, 1.848 hours/ns, 150.299 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7508 | 5.7508 | 5.7508 | 0.0 | 86.43 Neigh | 0.38313 | 0.38313 | 0.38313 | 0.0 | 5.76 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.43043 | 0.43043 | 0.43043 | 0.0 | 6.47 Other | | 0.02305 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3466 ave 3466 max 3466 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: 99490 ave 99490 max 99490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99490 Ave neighs/atom = 24.8725 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.582916296292, Press = 202.49262851772 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.18394 142.18394 -0.97446399 -0.97446399 276.94964 276.94964 3952444.5 3952444.5 39.663539 39.663539 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 Loop time of 5.30261 on 1 procs for 1000 steps with 4000 atoms Performance: 16.294 ns/day, 1.473 hours/ns, 188.586 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5969 | 4.5969 | 4.5969 | 0.0 | 86.69 Neigh | 0.27377 | 0.27377 | 0.27377 | 0.0 | 5.16 Comm | 0.053266 | 0.053266 | 0.053266 | 0.0 | 1.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34315 | 0.34315 | 0.34315 | 0.0 | 6.47 Other | | 0.03544 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 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: 84534 ave 84534 max 84534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84534 Ave neighs/atom = 21.1335 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.647369527586, Press = 192.14577016392 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 139.56255 139.56255 -1.0311986 -1.0311986 271.98813 271.98813 4647421.6 4647421.6 32.734699 32.734699 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 Loop time of 3.99139 on 1 procs for 1000 steps with 4000 atoms Performance: 21.647 ns/day, 1.109 hours/ns, 250.539 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3432 | 3.3432 | 3.3432 | 0.0 | 83.76 Neigh | 0.29565 | 0.29565 | 0.29565 | 0.0 | 7.41 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.2916 | 0.2916 | 0.2916 | 0.0 | 7.31 Other | | 0.02191 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 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: 71692 ave 71692 max 71692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71692 Ave neighs/atom = 17.923 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.551474757042, Press = 182.674630165332 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 138.10964 138.10964 -0.91862882 -0.91862882 268.95961 268.95961 5454483.9 5454483.9 27.428541 27.428541 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 Loop time of 4.59891 on 1 procs for 1000 steps with 4000 atoms Performance: 18.787 ns/day, 1.277 hours/ns, 217.443 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8635 | 3.8635 | 3.8635 | 0.0 | 84.01 Neigh | 0.33894 | 0.33894 | 0.33894 | 0.0 | 7.37 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 0.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.33795 | 0.33795 | 0.33795 | 0.0 | 7.35 Other | | 0.02204 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 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: 60702 ave 60702 max 60702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60702 Ave neighs/atom = 15.1755 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.53329844389, Press = 174.001500669742 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 140.66672 140.66672 -0.75570441 -0.75570441 273.59126 273.59126 6399728.4 6399728.4 23.738976 23.738976 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 Loop time of 5.16599 on 1 procs for 1000 steps with 4000 atoms Performance: 16.725 ns/day, 1.435 hours/ns, 193.574 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2376 | 4.2376 | 4.2376 | 0.0 | 82.03 Neigh | 0.2961 | 0.2961 | 0.2961 | 0.0 | 5.73 Comm | 0.047996 | 0.047996 | 0.047996 | 0.0 | 0.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.52662 | 0.52662 | 0.52662 | 0.0 | 10.19 Other | | 0.0576 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 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: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 13.0365 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.541238237296, Press = 166.041358923004 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.79959 140.79959 -0.63404336 -0.63404336 273.61295 273.61295 7509479.3 7509479.3 20.301418 20.301418 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 Loop time of 2.85038 on 1 procs for 1000 steps with 4000 atoms Performance: 30.312 ns/day, 0.792 hours/ns, 350.830 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 80.81 Neigh | 0.17713 | 0.17713 | 0.17713 | 0.0 | 6.21 Comm | 0.032621 | 0.032621 | 0.032621 | 0.0 | 1.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31582 | 0.31582 | 0.31582 | 0.0 | 11.08 Other | | 0.02144 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 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: 44686 ave 44686 max 44686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44686 Ave neighs/atom = 11.1715 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.572437749572, Press = 158.711211774736 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.2 | 26.2 | 26.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 142.02283 142.02283 -0.53355742 -0.53355742 275.785 275.785 8807872.2 8807872.2 17.445568 17.445568 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 Loop time of 2.441 on 1 procs for 1000 steps with 4000 atoms Performance: 35.395 ns/day, 0.678 hours/ns, 409.667 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 80.62 Neigh | 0.15196 | 0.15196 | 0.15196 | 0.0 | 6.23 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 1.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26575 | 0.26575 | 0.26575 | 0.0 | 10.89 Other | | 0.02326 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2317 ave 2317 max 2317 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: 38082 ave 38082 max 38082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38082 Ave neighs/atom = 9.5205 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.627885707063, Press = 151.945398371848 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.67865 141.67865 -0.51389738 -0.51389738 275.08113 275.08113 10327170 10327170 14.694001 14.694001 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 Loop time of 2.24112 on 1 procs for 1000 steps with 4000 atoms Performance: 38.552 ns/day, 0.623 hours/ns, 446.205 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 79.31 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 6.74 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 1.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26107 | 0.26107 | 0.26107 | 0.0 | 11.65 Other | | 0.02111 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 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: 32174 ave 32174 max 32174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32174 Ave neighs/atom = 8.0435 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.643589360524, Press = 145.684143985153 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 142.49493 142.49493 -0.30582772 -0.30582772 276.25775 276.25775 12101898 12101898 12.678385 12.678385 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 Loop time of 2.66304 on 1 procs for 1000 steps with 4000 atoms Performance: 32.444 ns/day, 0.740 hours/ns, 375.510 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9766 | 1.9766 | 1.9766 | 0.0 | 74.22 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 7.48 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 1.08 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41218 | 0.41218 | 0.41218 | 0.0 | 15.48 Other | | 0.04635 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 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: 27534 ave 27534 max 27534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27534 Ave neighs/atom = 6.8835 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 272.667424353333, Press = 139.878545418159 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 139.84151 139.84151 -0.31129839 -0.31129839 271.13511 271.13511 14178069 14178069 10.598052 10.598052 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 Loop time of 1.87892 on 1 procs for 1000 steps with 4000 atoms Performance: 45.984 ns/day, 0.522 hours/ns, 532.220 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 74.98 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 6.41 Comm | 0.04021 | 0.04021 | 0.04021 | 0.0 | 2.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 15.40 Other | | 0.01998 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1962 ave 1962 max 1962 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: 23414 ave 23414 max 23414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23414 Ave neighs/atom = 5.8535 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 272.682783286568, Press = 134.484437835106 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.35743 141.35743 -0.22781729 -0.22781729 273.90627 273.90627 16603620 16603620 9.1528537 9.1528537 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 Loop time of 1.81914 on 1 procs for 1000 steps with 4000 atoms Performance: 47.495 ns/day, 0.505 hours/ns, 549.711 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 74.97 Neigh | 0.12992 | 0.12992 | 0.12992 | 0.0 | 7.14 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 1.48 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27847 | 0.27847 | 0.27847 | 0.0 | 15.31 Other | | 0.02003 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1858 ave 1858 max 1858 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: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 4.992 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 272.711054212247, Press = 129.462704429352 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 142.39805 142.39805 -0.30402126 -0.30402126 276.06683 276.06683 19440411 19440411 7.8208762 7.8208762 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 Loop time of 1.68863 on 1 procs for 1000 steps with 4000 atoms Performance: 51.166 ns/day, 0.469 hours/ns, 592.197 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 71.19 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 6.96 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 1.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 16.33 Other | | 0.06707 | | | 3.97 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: 17130 ave 17130 max 17130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17130 Ave neighs/atom = 4.2825 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 272.741534801563, Press = 124.777923905357 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.89694 139.89694 -0.23225964 -0.23225964 271.08944 271.08944 22750251 22750251 6.581882 6.581882 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 Loop time of 1.43059 on 1 procs for 1000 steps with 4000 atoms Performance: 60.395 ns/day, 0.397 hours/ns, 699.014 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 71.89 Neigh | 0.10872 | 0.10872 | 0.10872 | 0.0 | 7.60 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 1.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24936 | 0.24936 | 0.24936 | 0.0 | 17.43 Other | | 0.01934 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1637 ave 1637 max 1637 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: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 3.656 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 272.757770582122, Press = 120.400478241598 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.73149 141.73149 -0.13407298 -0.13407298 274.44856 274.44856 26616767 26616767 5.7157654 5.7157654 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 Loop time of 1.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 66.293 ns/day, 0.362 hours/ns, 767.281 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 | 0.90644 | 0.90644 | 0.90644 | 0.0 | 69.55 Neigh | 0.10404 | 0.10404 | 0.10404 | 0.0 | 7.98 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 1.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 19.17 Other | | 0.01904 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 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: 12436 ave 12436 max 12436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12436 Ave neighs/atom = 3.109 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.766643891279, Press = 116.302642481694 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.36 | 26.36 | 26.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 142.49577 142.49577 -0.17582219 -0.17582219 276.00786 276.00786 31131563 31131563 4.8967577 4.8967577 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 Loop time of 1.23772 on 1 procs for 1000 steps with 4000 atoms Performance: 69.806 ns/day, 0.344 hours/ns, 807.939 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 | 0.84967 | 0.84967 | 0.84967 | 0.0 | 68.65 Neigh | 0.096689 | 0.096689 | 0.096689 | 0.0 | 7.81 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 1.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 20.18 Other | | 0.01888 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1412 ave 1412 max 1412 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: 10726 ave 10726 max 10726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10726 Ave neighs/atom = 2.6815 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.772722815197, Press = 112.460147060936 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.4 | 26.4 | 26.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.70539 140.70539 -0.15328804 -0.15328804 272.50066 272.50066 36401955 36401955 4.1318897 4.1318897 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 Loop time of 1.20086 on 1 procs for 1000 steps with 4000 atoms Performance: 71.949 ns/day, 0.334 hours/ns, 832.739 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 | 0.81241 | 0.81241 | 0.81241 | 0.0 | 67.65 Neigh | 0.09877 | 0.09877 | 0.09877 | 0.0 | 8.22 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 1.80 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24922 | 0.24922 | 0.24922 | 0.0 | 20.75 Other | | 0.01884 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 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: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9010 Ave neighs/atom = 2.2525 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.797623014804, Press = 108.851814022232 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.93084 139.93084 -0.11627945 -0.11627945 270.93065 270.93065 42567112 42567112 3.5160138 3.5160138 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 Loop time of 1.16443 on 1 procs for 1000 steps with 4000 atoms Performance: 74.200 ns/day, 0.323 hours/ns, 858.792 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77416 | 0.77416 | 0.77416 | 0.0 | 66.48 Neigh | 0.098587 | 0.098587 | 0.098587 | 0.0 | 8.47 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 1.83 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25178 | 0.25178 | 0.25178 | 0.0 | 21.62 Other | | 0.0185 | | | 1.59 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: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 1.9155 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 272.749477875671, Press = 105.456719322332 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.49 | 26.49 | 26.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.63483 139.63483 -0.12359143 -0.12359143 270.37215 270.37215 49714266 49714266 2.9998454 2.9998454 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 Loop time of 1.03879 on 1 procs for 1000 steps with 4000 atoms Performance: 83.174 ns/day, 0.289 hours/ns, 962.662 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 | 0.66028 | 0.66028 | 0.66028 | 0.0 | 63.56 Neigh | 0.09398 | 0.09398 | 0.09398 | 0.0 | 9.05 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 1.92 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24692 | 0.24692 | 0.24692 | 0.0 | 23.77 Other | | 0.0176 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 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: 6532 ave 6532 max 6532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6532 Ave neighs/atom = 1.633 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 272.736306210286, Press = 102.258773682696 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 141.11743 141.11743 -0.031471398 -0.031471398 273.06212 273.06212 58070791 58070791 2.604332 2.604332 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 Loop time of 1.02442 on 1 procs for 1000 steps with 4000 atoms Performance: 84.341 ns/day, 0.285 hours/ns, 976.163 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 | 0.63828 | 0.63828 | 0.63828 | 0.0 | 62.31 Neigh | 0.097325 | 0.097325 | 0.097325 | 0.0 | 9.50 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 1.99 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 24.45 Other | | 0.0179 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1167 ave 1167 max 1167 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: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5616 Ave neighs/atom = 1.404 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 272.746432929228, Press = 99.2420881714309 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.90583 140.90583 -0.084583241 -0.084583241 272.75552 272.75552 67845292 67845292 2.2187602 2.2187602 39000 142.78568 142.78568 -0.073047578 -0.073047578 276.3699 276.3699 79238091 79238091 1.9261809 1.9261809 Loop time of 0.980044 on 1 procs for 1000 steps with 4000 atoms Performance: 88.159 ns/day, 0.272 hours/ns, 1020.362 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 | 0.59233 | 0.59233 | 0.59233 | 0.0 | 60.44 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 10.43 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 1.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.24816 | 0.24816 | 0.24816 | 0.0 | 25.32 Other | | 0.01782 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 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: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4880 Ave neighs/atom = 1.22 Neighbor list builds = 44 Dangerous builds = 0 ERROR: System volume 79238090.6793292 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:17:22 0:17:19