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 = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000403881 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 171873.927712051 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.8661 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7273.508 -7273.508 -7425.0405 -7425.0405 293.15 293.15 171873.93 171873.93 941.70514 941.70514 1000 -7107.3014 -7107.3014 -7260.7954 -7260.7954 296.94456 296.94456 175784.56 175784.56 -270.50842 -270.50842 Loop time of 123.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.367 hours/ns, 8.083 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.35 | 122.35 | 122.35 | 0.0 | 98.89 Neigh | 0.86206 | 0.86206 | 0.86206 | 0.0 | 0.70 Comm | 0.22485 | 0.22485 | 0.22485 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24131 | 0.24131 | 0.24131 | 0.0 | 0.20 Other | | 0.04336 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54582e+06 ave 2.54582e+06 max 2.54582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545822 Ave neighs/atom = 636.456 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7107.3014 -7107.3014 -7260.7954 -7260.7954 296.94456 296.94456 175784.56 175784.56 -270.50842 -270.50842 2000 -7126.7011 -7126.7011 -7273.4956 -7273.4956 283.98396 283.98396 175202.29 175202.29 10.893955 10.893955 Loop time of 129.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.034 hours/ns, 7.709 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.02 | 128.02 | 128.02 | 0.0 | 98.68 Neigh | 1.044 | 1.044 | 1.044 | 0.0 | 0.80 Comm | 0.2969 | 0.2969 | 0.2969 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.25 Other | | 0.04363 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55591e+06 ave 2.55591e+06 max 2.55591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555908 Ave neighs/atom = 638.977 Neighbor list builds = 7 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7126.7011 -7126.7011 -7273.4956 -7273.4956 283.98396 283.98396 175202.29 175202.29 10.893955 10.893955 3000 -7109.9528 -7109.9528 -7264.8819 -7264.8819 299.72095 299.72095 175382.8 175382.8 38.903637 38.903637 Loop time of 149.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.403 hours/ns, 6.709 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.3 | 147.3 | 147.3 | 0.0 | 98.83 Neigh | 1.1036 | 1.1036 | 1.1036 | 0.0 | 0.74 Comm | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39328 | 0.39328 | 0.39328 | 0.0 | 0.26 Other | | 0.04319 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55117e+06 ave 2.55117e+06 max 2.55117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551166 Ave neighs/atom = 637.792 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7109.9528 -7109.9528 -7264.8819 -7264.8819 299.72095 299.72095 175382.8 175382.8 38.903637 38.903637 4000 -7121.4946 -7121.4946 -7271.9258 -7271.9258 291.01949 291.01949 175285.99 175285.99 -13.775231 -13.775231 Loop time of 141.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.172 hours/ns, 7.091 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.24 | 139.24 | 139.24 | 0.0 | 98.74 Neigh | 1.1346 | 1.1346 | 1.1346 | 0.0 | 0.80 Comm | 0.28633 | 0.28633 | 0.28633 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29482 | 0.29482 | 0.29482 | 0.0 | 0.21 Other | | 0.06356 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55377e+06 ave 2.55377e+06 max 2.55377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553774 Ave neighs/atom = 638.443 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7121.4946 -7121.4946 -7271.9258 -7271.9258 291.01949 291.01949 175285.99 175285.99 -13.775231 -13.775231 5000 -7116.4652 -7116.4652 -7264.6158 -7264.6158 286.60726 286.60726 175306.73 175306.73 56.968791 56.968791 Loop time of 135.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.506 hours/ns, 7.406 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.24 | 133.24 | 133.24 | 0.0 | 98.68 Neigh | 1.1428 | 1.1428 | 1.1428 | 0.0 | 0.85 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36336 | 0.36336 | 0.36336 | 0.0 | 0.27 Other | | 0.06327 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55362e+06 ave 2.55362e+06 max 2.55362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553616 Ave neighs/atom = 638.404 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 291.163697327826, Press = 23.4191890750186 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7116.4652 -7116.4652 -7264.6158 -7264.6158 286.60726 286.60726 175306.73 175306.73 56.968791 56.968791 6000 -7117.6332 -7117.6332 -7267.6153 -7267.6153 290.15055 290.15055 175325.81 175325.81 10.25441 10.25441 Loop time of 130.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.189 hours/ns, 7.676 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.59 | 128.59 | 128.59 | 0.0 | 98.70 Neigh | 1.126 | 1.126 | 1.126 | 0.0 | 0.86 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39811 | 0.39811 | 0.39811 | 0.0 | 0.31 Other | | 0.04284 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55153e+06 ave 2.55153e+06 max 2.55153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551526 Ave neighs/atom = 637.881 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.835015319839, Press = -3.34788624666192 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7117.6332 -7117.6332 -7267.6153 -7267.6153 290.15055 290.15055 175325.81 175325.81 10.25441 10.25441 7000 -7115.3477 -7115.3477 -7267.2768 -7267.2768 293.91722 293.91722 175409.31 175409.31 -54.599928 -54.599928 Loop time of 135.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.689 hours/ns, 7.370 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 98.47 Neigh | 1.3951 | 1.3951 | 1.3951 | 0.0 | 1.03 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33938 | 0.33938 | 0.33938 | 0.0 | 0.25 Other | | 0.0931 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55297e+06 ave 2.55297e+06 max 2.55297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552972 Ave neighs/atom = 638.243 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.110940489994, Press = 1.54014867663818 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7115.3477 -7115.3477 -7267.2768 -7267.2768 293.91722 293.91722 175409.31 175409.31 -54.599928 -54.599928 8000 -7116.8144 -7116.8144 -7270.0153 -7270.0153 296.37738 296.37738 175117.04 175117.04 186.0013 186.0013 Loop time of 133.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.124 hours/ns, 7.482 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.59 | 131.59 | 131.59 | 0.0 | 98.46 Neigh | 1.4356 | 1.4356 | 1.4356 | 0.0 | 1.07 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41848 | 0.41848 | 0.41848 | 0.0 | 0.31 Other | | 0.023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55347e+06 ave 2.55347e+06 max 2.55347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553468 Ave neighs/atom = 638.367 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.624376027516, Press = 0.125080853585597 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7116.8144 -7116.8144 -7270.0153 -7270.0153 296.37738 296.37738 175117.04 175117.04 186.0013 186.0013 9000 -7118.157 -7118.157 -7268.0762 -7268.0762 290.02899 290.02899 175551.47 175551.47 -205.32235 -205.32235 Loop time of 132.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.855 hours/ns, 7.537 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.73 | 130.73 | 130.73 | 0.0 | 98.53 Neigh | 1.182 | 1.182 | 1.182 | 0.0 | 0.89 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53141 | 0.53141 | 0.53141 | 0.0 | 0.40 Other | | 0.08301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54914e+06 ave 2.54914e+06 max 2.54914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549144 Ave neighs/atom = 637.286 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.652117814656, Press = -3.05714627596203 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7118.157 -7118.157 -7268.0762 -7268.0762 290.02899 290.02899 175551.47 175551.47 -205.32235 -205.32235 10000 -7120.9575 -7120.9575 -7273.0368 -7273.0368 294.20769 294.20769 175353.73 175353.73 -92.478855 -92.478855 Loop time of 128.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.784 hours/ns, 7.763 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.08 | 127.08 | 127.08 | 0.0 | 98.65 Neigh | 1.1318 | 1.1318 | 1.1318 | 0.0 | 0.88 Comm | 0.20725 | 0.20725 | 0.20725 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35691 | 0.35691 | 0.35691 | 0.0 | 0.28 Other | | 0.04295 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55355e+06 ave 2.55355e+06 max 2.55355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553552 Ave neighs/atom = 638.388 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.520864876766, Press = 2.67793120496447 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7120.9575 -7120.9575 -7273.0368 -7273.0368 294.20769 294.20769 175353.73 175353.73 -92.478855 -92.478855 11000 -7114.7673 -7114.7673 -7265.2331 -7265.2331 291.08625 291.08625 175133.01 175133.01 238.22197 238.22197 Loop time of 130.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.206 hours/ns, 7.672 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.22 | 128.22 | 128.22 | 0.0 | 98.37 Neigh | 1.4356 | 1.4356 | 1.4356 | 0.0 | 1.10 Comm | 0.26742 | 0.26742 | 0.26742 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3982 | 0.3982 | 0.3982 | 0.0 | 0.31 Other | | 0.02288 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55476e+06 ave 2.55476e+06 max 2.55476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554760 Ave neighs/atom = 638.69 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.140422932166, Press = -0.596526525831009 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7114.7673 -7114.7673 -7265.2331 -7265.2331 291.08625 291.08625 175133.01 175133.01 238.22197 238.22197 12000 -7113.4471 -7113.4471 -7264.7918 -7264.7918 292.78654 292.78654 175479.09 175479.09 -73.230998 -73.230998 Loop time of 129.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.844 hours/ns, 7.750 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.21 | 127.21 | 127.21 | 0.0 | 98.58 Neigh | 1.2313 | 1.2313 | 1.2313 | 0.0 | 0.95 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38756 | 0.38756 | 0.38756 | 0.0 | 0.30 Other | | 0.08314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5522e+06 ave 2.5522e+06 max 2.5522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552202 Ave neighs/atom = 638.051 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.117241210143, Press = -0.397505907162815 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7113.4471 -7113.4471 -7264.7918 -7264.7918 292.78654 292.78654 175479.09 175479.09 -73.230998 -73.230998 13000 -7118.9972 -7118.9972 -7269.5453 -7269.5453 291.24543 291.24543 175268.08 175268.08 32.662575 32.662575 Loop time of 114.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.86 | 112.86 | 112.86 | 0.0 | 98.67 Neigh | 1.006 | 1.006 | 1.006 | 0.0 | 0.88 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32877 | 0.32877 | 0.32877 | 0.0 | 0.29 Other | | 0.04319 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55484e+06 ave 2.55484e+06 max 2.55484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554836 Ave neighs/atom = 638.709 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.179787529995, Press = 0.390756686548074 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7118.9972 -7118.9972 -7269.5453 -7269.5453 291.24543 291.24543 175268.08 175268.08 32.662575 32.662575 14000 -7116.7659 -7116.7659 -7265.1269 -7265.1269 287.01438 287.01438 175304.07 175304.07 54.24156 54.24156 Loop time of 109.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.02 | 108.02 | 108.02 | 0.0 | 98.68 Neigh | 0.92716 | 0.92716 | 0.92716 | 0.0 | 0.85 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.31 Other | | 0.02321 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55178e+06 ave 2.55178e+06 max 2.55178e+06 min Histogra1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553848 Ave neighs/atom = 638.462 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.845103097465, Press = 0.4532097545962 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7097.8783 -7097.8783 -7257.2201 -7257.2201 308.25748 308.25748 175618.04 175618.04 -43.879663 -43.879663 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 Loop time of 105.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.196 hours/ns, 9.514 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 98.40 Neigh | 1.1689 | 1.1689 | 1.1689 | 0.0 | 1.11 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31892 | 0.31892 | 0.31892 | 0.0 | 0.30 Other | | 0.02336 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55084e+06 ave 2.55084e+06 max 2.55084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550836 Ave neighs/atom = 637.709 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.664298036493, Press = -1.43774227795611 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 Loop time of 88.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.505 hours/ns, 11.336 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.99 | 86.99 | 86.99 | 0.0 | 98.61 Neigh | 0.81646 | 0.81646 | 0.81646 | 0.0 | 0.93 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22144 | 0.22144 | 0.22144 | 0.0 | 0.25 Other | | 0.0433 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549286 Ave neighs/atom = 637.322 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.816510573353, Press = -0.0609053642050885 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 Loop time of 80.071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.242 hours/ns, 12.489 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.726 | 78.726 | 78.726 | 0.0 | 98.32 Neigh | 0.99464 | 0.99464 | 0.99464 | 0.0 | 1.24 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.15 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.21053 | 0.21053 | 0.21053 | 0.0 | 0.26 Other | | 0.02326 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55394e+06 ave 2.55394e+06 max 2.55394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553940 Ave neighs/atom = 638.485 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.851133424944, Press = -1.42114500651526 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 Loop time of 82.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.011 hours/ns, 12.071 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.474 | 81.474 | 81.474 | 0.0 | 98.35 Neigh | 0.85937 | 0.85937 | 0.85937 | 0.0 | 1.04 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33781 | 0.33781 | 0.33781 | 0.0 | 0.41 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55647e+06 ave 2.55647e+06 max 2.55647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556466 Ave neighs/atom = 639.116 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.89072491697, Press = 0.570635107527207 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 Loop time of 75.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.941 hours/ns, 13.265 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.413 | 74.413 | 74.413 | 0.0 | 98.71 Neigh | 0.6881 | 0.6881 | 0.6881 | 0.0 | 0.91 Comm | 0.086186 | 0.086186 | 0.086186 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.24 Other | | 0.02299 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55216e+06 ave 2.55216e+06 max 2.55216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552164 Ave neighs/atom = 638.041 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.913914390641, Press = -0.829532837284825 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 Loop time of 66.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.443 hours/ns, 15.061 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.461 | 65.461 | 65.461 | 0.0 | 98.59 Neigh | 0.60604 | 0.60604 | 0.60604 | 0.0 | 0.91 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.27 Other | | 0.02313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54817e+06 ave 2.54817e+06 max 2.54817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548168 Ave neighs/atom = 637.042 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.929941845077, Press = -0.384613658329369 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 Loop time of 64.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.959 hours/ns, 15.468 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.73 | 63.73 | 63.73 | 0.0 | 98.57 Neigh | 0.61368 | 0.61368 | 0.61368 | 0.0 | 0.95 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.28 Other | | 0.02326 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55324e+06 ave 2.55324e+06 max 2.55324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553240 Ave neighs/atom = 638.31 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.86149981317, Press = -0.318692522009302 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 Loop time of 86.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.094 hours/ns, 11.529 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.45 | 85.45 | 85.45 | 0.0 | 98.51 Neigh | 0.84009 | 0.84009 | 0.84009 | 0.0 | 0.97 Comm | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27527 | 0.27527 | 0.27527 | 0.0 | 0.32 Other | | 0.02312 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54717e+06 ave 2.54717e+06 max 2.54717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547172 Ave neighs/atom = 636.793 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.948756327149, Press = -0.516542345278877 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 Loop time of 89.8384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.955 hours/ns, 11.131 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.551 | 88.551 | 88.551 | 0.0 | 98.57 Neigh | 0.88279 | 0.88279 | 0.88279 | 0.0 | 0.98 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 0.17 Output | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.02 Modify | 0.2055 | 0.2055 | 0.2055 | 0.0 | 0.23 Other | | 0.02461 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55217e+06 ave 2.55217e+06 max 2.55217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552166 Ave neighs/atom = 638.042 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.923382840753, Press = 0.18750977161694 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 Loop time of 101.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.125 hours/ns, 9.876 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.577 | 99.577 | 99.577 | 0.0 | 98.35 Neigh | 1.2069 | 1.2069 | 1.2069 | 0.0 | 1.19 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27685 | 0.27685 | 0.27685 | 0.0 | 0.27 Other | | 0.02453 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54564e+06 ave 2.54564e+06 max 2.54564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545636 Ave neighs/atom = 636.409 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.928542617454, Press = -0.867867283623089 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 Loop time of 107.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.965 hours/ns, 9.270 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 98.45 Neigh | 1.1945 | 1.1945 | 1.1945 | 0.0 | 1.11 Comm | 0.17072 | 0.17072 | 0.17072 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 0.26 Other | | 0.02329 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55404e+06 ave 2.55404e+06 max 2.55404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554036 Ave neighs/atom = 638.509 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.907725579874, Press = 0.108515054462165 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 Loop time of 105.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.222 hours/ns, 9.506 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 98.47 Neigh | 1.142 | 1.142 | 1.142 | 0.0 | 1.09 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 0.25 Other | | 0.06322 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54752e+06 ave 2.54752e+06 max 2.54752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547516 Ave neighs/atom = 636.879 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.911635362501, Press = -0.705287943169501 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 Loop time of 108.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 98.43 Neigh | 1.2312 | 1.2312 | 1.2312 | 0.0 | 1.14 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31783 | 0.31783 | 0.31783 | 0.0 | 0.29 Other | | 0.02303 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55123e+06 ave 2.55123e+06 max 2.55123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551232 Ave neighs/atom = 637.808 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.945076580422, Press = 0.00688736409443569 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 Loop time of 104.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.935 hours/ns, 9.600 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.75 | 102.75 | 102.75 | 0.0 | 98.64 Neigh | 0.9513 | 0.9513 | 0.9513 | 0.0 | 0.91 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29157 | 0.29157 | 0.29157 | 0.0 | 0.28 Other | | 0.06331 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54919e+06 ave 2.54919e+06 max 2.54919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549186 Ave neighs/atom = 637.297 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.947070973347, Press = -0.39052115982459 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 29000 -7095.1154 -7095.1154 -7260.5477 -7260.5477 320.03999 320.03999 175611.42 175611.42 -44.114927 -44.114927 Loop time of 102.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.525 hours/ns, 9.738 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 98.45 Neigh | 1.1701 | 1.1701 | 1.1701 | 0.0 | 1.14 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2773 | 0.2773 | 0.2773 | 0.0 | 0.27 Other | | 0.0234 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55038e+06 ave 2.55038e+06 max 2.55038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550378 Ave neighs/atom = 637.595 Neighbor list builds = 8 Dangerous builds = 0 175579.286675277 LAMMPS calculation completed