LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0104351 secs Initial system volume: 47437.9281874599 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.928 47437.928 3877.4655 3877.4655 1000 -13801.777 -13801.777 -13975.919 -13975.919 336.88929 336.88929 48240.487 48240.487 1112.4629 1112.4629 Loop time of 148.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.135 hours/ns, 6.753 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.71 | 147.71 | 147.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059064 | 0.059064 | 0.059064 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 0.20 Other | | 0.02015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13801.777 -13801.777 -13975.919 -13975.919 336.88929 336.88929 48240.487 48240.487 1112.4629 1112.4629 2000 -13817.65 -13817.65 -13985.355 -13985.355 324.43629 324.43629 48246.749 48246.749 -325.4353 -325.4353 Loop time of 151.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.971 hours/ns, 6.618 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 | 150.68 | 150.68 | 150.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09965 | 0.09965 | 0.09965 | 0.0 | 0.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27698 | 0.27698 | 0.27698 | 0.0 | 0.18 Other | | 0.04007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154869 ave 154869 max 154869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309738 ave 309738 max 309738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309738 Ave neighs/atom = 77.4345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13817.65 -13817.65 -13985.355 -13985.355 324.43629 324.43629 48246.749 48246.749 -325.4353 -325.4353 3000 -13807.06 -13807.06 -13981.443 -13981.443 337.35522 337.35522 48276.706 48276.706 -371.28104 -371.28104 Loop time of 152.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.332 hours/ns, 6.562 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.94 | 151.94 | 151.94 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093808 | 0.093808 | 0.093808 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30685 | 0.30685 | 0.30685 | 0.0 | 0.20 Other | | 0.05987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154985 ave 154985 max 154985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309970 ave 309970 max 309970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309970 Ave neighs/atom = 77.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.06 -13807.06 -13981.443 -13981.443 337.35522 337.35522 48276.706 48276.706 -371.28104 -371.28104 4000 -13817.013 -13817.013 -13986.339 -13986.339 327.57201 327.57201 48236.614 48236.614 -73.427143 -73.427143 Loop time of 151.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.105 hours/ns, 6.597 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.18 | 151.18 | 151.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082188 | 0.082188 | 0.082188 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29597 | 0.29597 | 0.29597 | 0.0 | 0.20 Other | | 0.01988 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154883 ave 154883 max 154883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309766 ave 309766 max 309766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309766 Ave neighs/atom = 77.4415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13817.013 -13817.013 -13986.339 -13986.339 327.57201 327.57201 48236.614 48236.614 -73.427143 -73.427143 5000 -13808.894 -13808.894 -13982.478 -13982.478 335.80959 335.80959 48214.553 48214.553 1008.6304 1008.6304 Loop time of 152.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.228 hours/ns, 6.578 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.59 | 151.59 | 151.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097115 | 0.097115 | 0.097115 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31646 | 0.31646 | 0.31646 | 0.0 | 0.21 Other | | 0.02024 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154955 ave 154955 max 154955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309910 ave 309910 max 309910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309910 Ave neighs/atom = 77.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 340.557174073237, Press = 195.497016410824 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13808.894 -13808.894 -13982.478 -13982.478 335.80959 335.80959 48214.553 48214.553 1008.6304 1008.6304 6000 -13813.382 -13813.382 -13986.606 -13986.606 335.11368 335.11368 48243.677 48243.677 -221.30147 -221.30147 Loop time of 151.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.212 hours/ns, 6.581 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 | 151.43 | 151.43 | 151.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089775 | 0.089775 | 0.089775 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42157 | 0.42157 | 0.42157 | 0.0 | 0.28 Other | | 0.02 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154918 ave 154918 max 154918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309836 ave 309836 max 309836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309836 Ave neighs/atom = 77.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074669274524, Press = 31.821122870357 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13813.382 -13813.382 -13986.606 -13986.606 335.11368 335.11368 48243.677 48243.677 -221.30147 -221.30147 7000 -13812.361 -13812.361 -13985.417 -13985.417 334.78764 334.78764 48330.076 48330.076 -2543.7821 -2543.7821 Loop time of 148.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.317 hours/ns, 6.723 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.25 | 148.25 | 148.25 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39175 | 0.39175 | 0.39175 | 0.0 | 0.26 Other | | 0.02004 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155007 ave 155007 max 155007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310014 ave 310014 max 310014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310014 Ave neighs/atom = 77.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448153012166, Press = 11.239324451169 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13812.361 -13812.361 -13985.417 -13985.417 334.78764 334.78764 48330.076 48330.076 -2543.7821 -2543.7821 8000 -13807.285 -13807.285 -13980.429 -13980.429 334.95866 334.95866 48315.981 48315.981 -1499.6182 -1499.6182 Loop time of 148.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.279 hours/ns, 6.729 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.11 | 148.11 | 148.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059517 | 0.059517 | 0.059517 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41182 | 0.41182 | 0.41182 | 0.0 | 0.28 Other | | 0.02 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154966 ave 154966 max 154966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309932 ave 309932 max 309932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309932 Ave neighs/atom = 77.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300999981226, Press = -20.2805719474243 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13807.285 -13807.285 -13980.429 -13980.429 334.95866 334.95866 48315.981 48315.981 -1499.6182 -1499.6182 9000 -13811.3 -13811.3 -13985.743 -13985.743 337.47087 337.47087 48239.561 48239.561 77.861419 77.861419 Loop time of 149.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.589 hours/ns, 6.679 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 | 149.24 | 149.24 | 149.24 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32219 | 0.32219 | 0.32219 | 0.0 | 0.22 Other | | 0.04011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154890 ave 154890 max 154890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309780 ave 309780 max 309780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309780 Ave neighs/atom = 77.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408118034128, Press = -4.40988336593164 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.3 -13811.3 -13985.743 -13985.743 337.47087 337.47087 48239.561 48239.561 77.861419 77.861419 10000 -13812.009 -13812.009 -13984.573 -13984.573 333.83649 333.83649 48211.865 48211.865 1054.9521 1054.9521 Loop time of 152.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.360 hours/ns, 6.557 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.93 | 151.93 | 151.93 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099734 | 0.099734 | 0.099734 | 0.0 | 0.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42325 | 0.42325 | 0.42325 | 0.0 | 0.28 Other | | 0.04015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154972 ave 154972 max 154972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309944 ave 309944 max 309944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309944 Ave neighs/atom = 77.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458285032282, Press = 4.44800349348813 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13812.009 -13812.009 -13984.573 -13984.573 333.83649 333.83649 48211.865 48211.865 1054.9521 1054.9521 11000 -13817.604 -13817.604 -13986.432 -13986.432 326.60884 326.60884 48239.002 48239.002 -186.75568 -186.75568 Loop time of 152.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.420 hours/ns, 6.548 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.2 | 152.2 | 152.2 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33877 | 0.33877 | 0.33877 | 0.0 | 0.22 Other | | 0.06029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155055 ave 155055 max 155055 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310110 ave 310110 max 310110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310110 Ave neighs/atom = 77.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033286898387, Press = 6.21433514884811 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13817.604 -13817.604 -13986.432 -13986.432 326.60884 326.60884 48239.002 48239.002 -186.75568 -186.75568 12000 -13813.936 -13813.936 -13984.087 -13984.087 329.16785 329.16785 48281.225 48281.225 -1034.3267 -1034.3267 Loop time of 153.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.563 ns/day, 42.633 hours/ns, 6.516 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.99 | 152.99 | 152.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35167 | 0.35167 | 0.35167 | 0.0 | 0.23 Other | | 0.01993 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155014 ave 155014 max 155014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310028 ave 310028 max 310028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310028 Ave neighs/atom = 77.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971281515049, Press = 0.732863328436999 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13813.936 -13813.936 -13984.087 -13984.087 329.16785 329.16785 48281.225 48281.225 -1034.3267 -1034.3267 13000 -13811.965 -13811.965 -13983.713 -13983.713 332.25796 332.25796 48268.613 48268.613 -501.87002 -501.87002 Loop time of 150.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.786 hours/ns, 6.648 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 | 149.85 | 149.85 | 149.85 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099739 | 0.099739 | 0.099739 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40127 | 0.40127 | 0.40127 | 0.0 | 0.27 Other | | 0.08001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154935 ave 154935 max 154935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309870 ave 309870 max 309870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309870 Ave neighs/atom = 77.4675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856149500498, Press = -3.83535981023134 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13811.965 -13811.965 -13983.713 -13983.713 332.25796 332.25796 48268.613 48268.613 -501.87002 -501.87002 14000 -13818.934 -13818.934 -13988.889 -13988.889 328.78899 328.78899 48172.857 48172.857 1420.5428 1420.5428 Loop time of 151.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.010 hours/ns, 6.612 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.79 | 150.79 | 150.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079575 | 0.079575 | 0.079575 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32297 | 0.32297 | 0.32297 | 0.0 | 0.21 Other | | 0.04007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155021 ave 155021 max 155021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310042 ave 310042 max 310042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310042 Ave neighs/atom = 77.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634614440912, Press = -3.63036365379437 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13818.934 -13818.934 -13988.889 -13988.889 328.78899 328.78899 48172.857 48172.857 1420.5428 1420.5428 15000 -13812.477 -13812.477 -13983.817 -13983.817 331.4687 331.4687 48180.94 48180.94 1852.6495 1852.6495 Loop time of 162.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.254 hours/ns, 6.138 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.42 | 162.42 | 162.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09617 | 0.09617 | 0.09617 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36305 | 0.36305 | 0.36305 | 0.0 | 0.22 Other | | 0.03981 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155106 ave 155106 max 155106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.589305374195, Press = 4.63789906052124 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13812.477 -13812.477 -13983.817 -13983.817 331.4687 331.4687 48180.94 48180.94 1852.6495 1852.6495 16000 -13810.508 -13810.508 -13984.954 -13984.954 337.47836 337.47836 48256.594 48256.594 -341.44163 -341.44163 Loop time of 172.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.502 ns/day, 47.848 hours/ns, 5.805 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.84 | 171.84 | 171.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079514 | 0.079514 | 0.079514 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27818 | 0.27818 | 0.27818 | 0.0 | 0.16 Other | | 0.05992 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154990 ave 154990 max 154990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309980 ave 309980 max 309980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309980 Ave neighs/atom = 77.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674792513071, Press = 3.74721559798716 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13810.508 -13810.508 -13984.954 -13984.954 337.47836 337.47836 48256.594 48256.594 -341.44163 -341.44163 17000 -13810.815 -13810.815 -13985.818 -13985.818 338.55501 338.55501 48255.253 48255.253 -492.46442 -492.46442 Loop time of 171.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.741 hours/ns, 5.818 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.35 | 171.35 | 171.35 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3671 | 0.3671 | 0.3671 | 0.0 | 0.21 Other | | 0.04007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154984 ave 154984 max 154984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309968 ave 309968 max 309968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309968 Ave neighs/atom = 77.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744644263307, Press = 1.01909996215433 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13810.815 -13810.815 -13985.818 -13985.818 338.55501 338.55501 48255.253 48255.253 -492.46442 -492.46442 18000 -13808.216 -13808.216 -13980.178 -13980.178 332.67306 332.67306 48243.51 48243.51 471.9189 471.9189 Loop time of 174.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.408 hours/ns, 5.738 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.58 | 173.58 | 173.58 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48098 | 0.48098 | 0.48098 | 0.0 | 0.28 Other | | 0.01975 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154926 ave 154926 max 154926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309852 ave 309852 max 309852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309852 Ave neighs/atom = 77.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810494551567, Press = -0.381128716262012 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13808.216 -13808.216 -13980.178 -13980.178 332.67306 332.67306 48243.51 48243.51 471.9189 471.9189 19000 -13814.691 -13814.691 -13986.897 -13986.897 333.14341 333.14341 48193.097 48193.097 1063.2594 1063.2594 Loop time of 172.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 48.008 hours/ns, 5.786 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.34 | 172.34 | 172.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099839 | 0.099839 | 0.099839 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 0.22 Other | | 0.01983 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154894 ave 154894 max 154894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309788 ave 309788 max 309788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309788 Ave neighs/atom = 77.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815780264068, Press = 0.737687995537032 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13814.691 -13814.691 -13986.897 -13986.897 333.14341 333.14341 48193.097 48193.097 1063.2594 1063.2594 20000 -13814.512 -13814.512 -13987.543 -13987.543 334.73857 334.73857 48209.765 48209.765 628.43705 628.43705 Loop time of 171.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.641 hours/ns, 5.831 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.92 | 170.92 | 170.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41076 | 0.41076 | 0.41076 | 0.0 | 0.24 Other | | 0.06004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154951 ave 154951 max 154951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309902 ave 309902 max 309902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309902 Ave neighs/atom = 77.4755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879074221595, Press = 4.56639085122626 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13814.512 -13814.512 -13987.543 -13987.543 334.73857 334.73857 48209.765 48209.765 628.43705 628.43705 21000 -13806.487 -13806.487 -13981.986 -13981.986 339.51498 339.51498 48324.502 48324.502 -1916.2899 -1916.2899 Loop time of 164.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.742 hours/ns, 6.073 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.22 | 164.22 | 164.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039347 | 0.039347 | 0.039347 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37406 | 0.37406 | 0.37406 | 0.0 | 0.23 Other | | 0.03997 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155006 ave 155006 max 155006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310012 ave 310012 max 310012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310012 Ave neighs/atom = 77.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992727163235, Press = 1.45152108407124 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13806.487 -13806.487 -13981.986 -13981.986 339.51498 339.51498 48324.502 48324.502 -1916.2899 -1916.2899 22000 -13815.721 -13815.721 -13987.485 -13987.485 332.28984 332.28984 48296.653 48296.653 -1787.1293 -1787.1293 Loop time of 167.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.608 hours/ns, 5.960 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.3 | 167.3 | 167.3 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059167 | 0.059167 | 0.059167 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37381 | 0.37381 | 0.37381 | 0.0 | 0.22 Other | | 0.04989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154851 ave 154851 max 154851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309702 ave 309702 max 309702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309702 Ave neighs/atom = 77.4255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069278311097, Press = -3.18224375785126 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13815.721 -13815.721 -13987.485 -13987.485 332.28984 332.28984 48296.653 48296.653 -1787.1293 -1787.1293 23000 -13812.596 -13812.596 -13987.431 -13987.431 338.2294 338.2294 48202.334 48202.334 876.59791 876.59791 Loop time of 164.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.689 hours/ns, 6.080 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.92 | 163.92 | 163.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39103 | 0.39103 | 0.39103 | 0.0 | 0.24 Other | | 0.0198 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154953 ave 154953 max 154953 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309906 ave 309906 max 309906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309906 Ave neighs/atom = 77.4765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036434444402, Press = -2.18012566865818 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13812.596 -13812.596 -13987.431 -13987.431 338.2294 338.2294 48202.334 48202.334 876.59791 876.59791 24000 -13814.917 -13814.917 -13985.39 -13985.39 329.79241 329.79241 48202.415 48202.415 1087.9053 1087.9053 Loop time of 165.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.894 hours/ns, 6.053 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.66 | 164.66 | 164.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069235 | 0.069235 | 0.069235 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45167 | 0.45167 | 0.45167 | 0.0 | 0.27 Other | | 0.0398 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155028 ave 155028 max 155028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310056 ave 310056 max 310056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310056 Ave neighs/atom = 77.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028271451701, Press = 0.508853435204827 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13814.917 -13814.917 -13985.39 -13985.39 329.79241 329.79241 48202.415 48202.415 1087.9053 1087.9053 25000 -13817 -13817 -13987.975 -13987.975 330.76396 330.76396 48210.641 48210.641 553.42432 553.42432 Loop time of 164.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.714 hours/ns, 6.076 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.98 | 163.98 | 163.98 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079437 | 0.079437 | 0.079437 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45164 | 0.45164 | 0.45164 | 0.0 | 0.27 Other | | 0.06003 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155025 ave 155025 max 155025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310050 ave 310050 max 310050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310050 Ave neighs/atom = 77.5125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027060118962, Press = 0.552535677576702 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13817 -13817 -13987.975 -13987.975 330.76396 330.76396 48210.641 48210.641 553.42432 553.42432 26000 -13811.259 -13811.259 -13982.983 -13982.983 332.21172 332.21172 48259.936 48259.936 -339.0497 -339.0497 Loop time of 163.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.534 hours/ns, 6.100 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 | 163.43 | 163.43 | 163.43 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069587 | 0.069587 | 0.069587 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38149 | 0.38149 | 0.38149 | 0.0 | 0.23 Other | | 0.04009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155007 ave 155007 max 155007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310014 ave 310014 max 310014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310014 Ave neighs/atom = 77.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938936776717, Press = 1.40052277261525 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13811.259 -13811.259 -13982.983 -13982.983 332.21172 332.21172 48259.936 48259.936 -339.0497 -339.0497 27000 -13816.031 -13816.031 -13987.858 -13987.858 332.40954 332.40954 48327.178 48327.178 -2886.2944 -2886.2944 Loop time of 163.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.529 hours/ns, 6.101 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 | 163.42 | 163.42 | 163.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059433 | 0.059433 | 0.059433 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33905 | 0.33905 | 0.33905 | 0.0 | 0.21 Other | | 0.07999 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154885 ave 154885 max 154885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309770 ave 309770 max 309770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309770 Ave neighs/atom = 77.4425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902927885351, Press = 0.652296772057801 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13816.031 -13816.031 -13987.858 -13987.858 332.40954 332.40954 48327.178 48327.178 -2886.2944 -2886.2944 28000 -13808.873 -13808.873 -13986.58 -13986.58 343.78738 343.78738 48284.135 48284.135 -1373.9028 -1373.9028 Loop time of 164.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.686 hours/ns, 6.080 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.05 | 164.05 | 164.05 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089314 | 0.089314 | 0.089314 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 0.19 Other | | 0.01981 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154886 ave 154886 max 154886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309772 ave 309772 max 309772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309772 Ave neighs/atom = 77.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958070755423, Press = -2.69891694462272 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13808.873 -13808.873 -13986.58 -13986.58 343.78738 343.78738 48284.135 48284.135 -1373.9028 -1373.9028 29000 -13812.672 -13812.672 -13985.043 -13985.043 333.4647 333.4647 48206.188 48206.188 899.69173 899.69173 Loop time of 165.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.522 ns/day, 45.998 hours/ns, 6.039 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.12 | 165.12 | 165.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099147 | 0.099147 | 0.099147 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3114 | 0.3114 | 0.3114 | 0.0 | 0.19 Other | | 0.0596 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154955 ave 154955 max 154955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309910 ave 309910 max 309910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309910 Ave neighs/atom = 77.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991785956473, Press = -0.874356204319938 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13812.672 -13812.672 -13985.043 -13985.043 333.4647 333.4647 48206.188 48206.188 899.69173 899.69173 30000 -13811.696 -13811.696 -13983.834 -13983.834 333.01281 333.01281 48224.956 48224.956 552.46284 552.46284 Loop time of 165.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.864 hours/ns, 6.057 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.46 | 164.46 | 164.46 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099523 | 0.099523 | 0.099523 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45257 | 0.45257 | 0.45257 | 0.0 | 0.27 Other | | 0.1003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154952 ave 154952 max 154952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309904 ave 309904 max 309904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309904 Ave neighs/atom = 77.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.093640015202, Press = 0.534267074981042 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13811.696 -13811.696 -13983.834 -13983.834 333.01281 333.01281 48224.956 48224.956 552.46284 552.46284 31000 -13809.113 -13809.113 -13984.088 -13984.088 338.50053 338.50053 48247.428 48247.428 -56.742566 -56.742566 Loop time of 166.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.368 hours/ns, 5.991 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.4 | 166.4 | 166.4 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079361 | 0.079361 | 0.079361 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40075 | 0.40075 | 0.40075 | 0.0 | 0.24 Other | | 0.03965 | | | 0.02 Nlocal: l: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155430 ave 155430 max 155430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310860 ave 310860 max 310860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310860 Ave neighs/atom = 77.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88878840403, Press = -1.36332148701212 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13871.705 -13871.705 -14013.322 -14013.322 273.96631 273.96631 48161.346 48161.346 -1494.2367 -1494.2367 32000 -13877.411 -13877.411 -14015.509 -14015.509 267.15992 267.15992 48106.857 48106.857 -312.51089 -312.51089 Loop time of 181.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.356 hours/ns, 5.516 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.67 | 180.67 | 180.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080145 | 0.080145 | 0.080145 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49352 | 0.49352 | 0.49352 | 0.0 | 0.27 Other | | 0.03978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155388 ave 155388 max 155388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310776 ave 310776 max 310776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310776 Ave neighs/atom = 77.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95873720329, Press = 2.19443166730373 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13877.411 -13877.411 -14015.509 -14015.509 267.15992 267.15992 48106.857 48106.857 -312.51089 -312.51089 33000 -13871.199 -13871.199 -14015.661 -14015.661 279.47148 279.47148 48049.736 48049.736 1503.4526 1503.4526 Loop time of 180.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.031 hours/ns, 5.552 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.63 | 179.63 | 179.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039964 | 0.039964 | 0.039964 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40197 | 0.40197 | 0.40197 | 0.0 | 0.22 Other | | 0.04014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155437 ave 155437 max 155437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310874 ave 310874 max 310874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310874 Ave neighs/atom = 77.7185 Neighbor list builds = 0 Dangerous builds = 0 48095.5316705346 LAMMPS calculation completed