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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458956 secs Initial system volume: 47241.6387145441 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47241.639 47241.639 3192.3646 3192.3646 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08774 278.08774 47843.007 47843.007 799.75397 799.75397 Loop time of 44.3835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054579 | 0.054579 | 0.054579 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30499 | 0.30499 | 0.30499 | 0.0 | 0.69 Other | | 0.04215 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08774 278.08774 47843.007 47843.007 799.75397 799.75397 2000 -13879.014 -13879.014 -14017.851 -14017.851 268.59091 268.59091 47864.623 47864.623 -844.98669 -844.98669 Loop time of 49.0182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.616 hours/ns, 20.401 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.598 | 48.598 | 48.598 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3029 | 0.3029 | 0.3029 | 0.0 | 0.62 Other | | 0.02224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 381441 ave 381441 max 381441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381441 Ave neighs/atom = 95.3602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time ep : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13837.891 -13837.891 -13997.991 -13997.991 309.72379 309.72379 47926.637 47926.637 -97.689035 -97.689035 3000 -13828.205 -13828.205 -13987.907 -13987.907 308.95553 308.95553 47981.011 47981.011 -584.22379 -584.22379 Loop time of 45.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.551 hours/ns, 22.132 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.756 | 44.756 | 44.756 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09447 | 0.09447 | 0.09447 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26119 | 0.26119 | 0.26119 | 0.0 | 0.58 Other | | 0.07228 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380419 ave 380419 max 380419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380419 Ave neighs/atom = 95.1047 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.205 -13828.205 -13987.907 -13987.907 308.95553 308.95553 47981.011 47981.011 -584.22379 -584.22379 4000 -13837.764 -13837.764 -13996.185 -13996.185 306.47503 306.47503 47899.054 47899.054 950.74853 950.74853 Loop time of 47.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.292 hours/ns, 20.898 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.388 | 47.388 | 47.388 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055515 | 0.055515 | 0.055515 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 0.72 Other | | 0.06266 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379822 ave 379822 max 379822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379822 Ave neighs/atom = 94.9555 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) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.764 -13837.764 -13996.185 -13996.185 306.47503 306.47503 47899.054 47899.054 950.74853 950.74853 5000 -13828.451 -13828.451 -13989.337 -13989.337 311.2454 311.2454 47962.934 47962.934 -152.32275 -152.32275 Loop time of 45.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.703 hours/ns, 21.868 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.35 | 45.35 | 45.35 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074435 | 0.074435 | 0.074435 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28284 | 0.28284 | 0.28284 | 0.0 | 0.62 Other | | 0.0223 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380736 ave 380736 max 380736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380736 Ave neighs/atom = 95.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.546500721187, Press = 608.133670717757 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13828.451 -13828.451 -13989.337 -13989.337 311.2454 311.2454 47962.934 47962.934 -152.32275 -152.32275 6000 -13835.79 -13835.79 -13995.197 -13995.197 308.38425 308.38425 47955.071 47955.071 -659.46328 -659.46328 Loop time of 45.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.758 hours/ns, 21.773 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.523 | 45.523 | 45.523 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0549 | 0.0549 | 0.0549 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30702 | 0.30702 | 0.30702 | 0.0 | 0.67 Other | | 0.04248 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379977 ave 379977 max 379977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379977 Ave neighs/atom = 94.9942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055750708072, Press = -18.0951404401754 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13835.79 -13835.79 -13995.197 -13995.197 308.38425 308.38425 47955.071 47955.071 -659.46328 -659.46328 7000 -13831.31 -13831.31 -13995.353 -13995.353 317.35228 317.35228 47894.793 47894.793 1233.3406 1233.3406 Loop time of 45.211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.119 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.767 | 44.767 | 44.767 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074755 | 0.074755 | 0.074755 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 0.77 Other | | 0.02226 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380206 ave 380206 max 380206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380206 Ave neighs/atom = 95.0515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450227320256, Press = 30.0130660250827 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13831.31 -13831.31 -13995.353 -13995.353 317.35228 317.35228 47894.793 47894.793 1233.3406 1233.3406 8000 -13832.566 -13832.566 -13993.221 -13993.221 310.79627 310.79627 47981.373 47981.373 -1147.6065 -1147.6065 Loop time of 41.671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.24 | 41.24 | 41.24 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083915 | 0.083915 | 0.083915 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28539 | 0.28539 | 0.28539 | 0.0 | 0.68 Other | | 0.06198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380723 ave 380723 max 380723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380723 Ave neighs/atom = 95.1808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.156523033612, Press = 13.140541386519 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13832.566 -13832.566 -13993.221 -13993.221 310.79627 310.79627 47981.373 47981.373 -1147.6065 -1147.6065 9000 -13838.112 -13838.112 -13999.018 -13999.018 311.28356 311.28356 47880.958 47880.958 1203.6489 1203.6489 Loop time of 41.986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.663 hours/ns, 23.817 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.579 | 41.579 | 41.579 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075151 | 0.075151 | 0.075151 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30979 | 0.30979 | 0.30979 | 0.0 | 0.74 Other | | 0.02213 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380070 ave 380070 max 380070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380070 Ave neighs/atom = 95.0175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257795585752, Press = 7.06992327002451 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13838.112 -13838.112 -13999.018 -13999.018 311.28356 311.28356 47880.958 47880.958 1203.6489 1203.6489 10000 -13829.795 -13829.795 -13992.681 -13992.681 315.1142 315.1142 47972.679 47972.679 -751.57911 -751.57911 Loop time of 44.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.319 hours/ns, 22.549 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094287 | 0.094287 | 0.094287 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24654 | 0.24654 | 0.24654 | 0.0 | 0.56 Other | | 0.02201 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380874 ave 380874 max 380874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380874 Ave neighs/atom = 95.2185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060714441063, Press = 13.4668025654533 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.795 -13829.795 -13992.681 -13992.681 315.1142 315.1142 47972.679 47972.679 -751.57911 -751.57911 11000 -13834.326 -13834.326 -13994.405 -13994.405 309.68273 309.68273 47919.737 47919.737 553.34183 553.34183 Loop time of 41.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.640 hours/ns, 23.863 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.538 | 41.538 | 41.538 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 0.49 Other | | 0.05745 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380095 ave 380095 max 380095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380095 Ave neighs/atom = 95.0238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.523370873043, Press = -2.21415664540481 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.326 -13834.326 -13994.405 -13994.405 309.68273 309.68273 47919.737 47919.737 553.34183 553.34183 12000 -13830.8 -13830.8 -13992.891 -13992.891 313.57716 313.57716 47925.113 47925.113 629.62949 629.62949 Loop time of 52.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.548 hours/ns, 19.094 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.829 | 51.829 | 51.829 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073511 | 0.073511 | 0.073511 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 0.74 Other | | 0.08222 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380526 ave 380526 max 380526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380526 Ave neighs/atom = 95.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413745138094, Press = 10.1173725486247 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13830.8 -13830.8 -13992.891 -13992.891 313.57716 313.57716 47925.113 47925.113 629.62949 629.62949 13000 -13838.676 -13838.676 -13996.618 -13996.618 305.55003 305.55003 47969.145 47969.145 -1170.7765 -1170.7765 Loop time of 51.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.419 hours/ns, 19.265 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.45 | 51.45 | 51.45 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083483 | 0.083483 | 0.083483 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35096 | 0.35096 | 0.35096 | 0.0 | 0.68 Other | | 0.02204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380440 ave 380440 max 380440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380440 Ave neighs/atom = 95.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131429802087, Press = 0.73515957588478 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13838.676 -13838.676 -13996.618 -13996.618 305.55003 305.55003 47969.145 47969.145 -1170.7765 -1170.7765 14000 -13831.246 -13831.246 -13994.767 -13994.767 316.3431 316.3431 47911.301 47911.301 807.27968 807.27968 Loop time of 50.5001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.028 hours/ns, 19.802 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.06 | 50.06 | 50.06 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093284 | 0.093284 | 0.093284 | 0.0 | 0.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.30495 | 0.30495 | 0.30495 | 0.0 | 0.60 Other | | 0.04176 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380080 ave 380080 max 380080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380080 Ave neighs/atom = 95.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037189864719, Press = 3.14790438427972 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.246 -13831.246 -13994.767 -13994.767 316.3431 316.3431 47911.301 47911.301 807.27968 807.27968 15000 -13827.946 -13827.946 -13993.388 -13993.388 320.05997 320.05997 47973.161 47973.161 -818.5933 -818.5933 Loop time of 48.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.510 hours/ns, 20.562 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 | 48.252 | 48.252 | 48.252 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 0.51 Other | | 0.02215 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380700 ave 380700 max 380700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380700 Ave neighs/atom = 95.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031489185298, Press = 6.19289754402273 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13827.946 -13827.946 -13993.388 -13993.388 320.05997 320.05997 47973.161 47973.161 -818.5933 -818.5933 16000 -13834.385 -13834.385 -13995.836 -13995.836 312.3374 312.3374 47937.411 47937.411 -95.991954 -95.991954 Loop time of 50.2272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.952 hours/ns, 19.910 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.625 | 49.625 | 49.625 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094812 | 0.094812 | 0.094812 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46537 | 0.46537 | 0.46537 | 0.0 | 0.93 Other | | 0.04196 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380005 ave 380005 max 380005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380005 Ave neighs/atom = 95.0012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10038824006, Press = -1.49607776820881 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13834.385 -13834.385 -13995.836 -13995.836 312.3374 312.3374 47937.411 47937.411 -95.991954 -95.991954 17000 -13829.902 -13829.902 -13993.863 -13993.863 317.19505 317.19505 47886.092 47886.092 1676.7301 1676.7301 Loop time of 50.4189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.005 hours/ns, 19.834 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.98 | 49.98 | 49.98 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093214 | 0.093214 | 0.093214 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 0.60 Other | | 0.0416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380330 ave 380330 max 380330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380330 Ave neighs/atom = 95.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070894492097, Press = 6.51194271780243 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13829.902 -13829.902 -13993.863 -13993.863 317.19505 317.19505 47886.092 47886.092 1676.7301 1676.7301 18000 -13836.111 -13836.111 -13993.023 -13993.023 303.55653 303.55653 48006.349 48006.349 -1930.6755 -1930.6755 Loop time of 51.9532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.248 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.467 | 51.467 | 51.467 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29072 | 0.29072 | 0.29072 | 0.0 | 0.56 Other | | 0.06167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380795 ave 380795 max 380795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380795 Ave neighs/atom = 95.1988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164864068175, Press = 2.13545127137294 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13836.111 -13836.111 -13993.023 -13993.023 303.55653 303.55653 48006.349 48006.349 -1930.6755 -1930.6755 19000 -13830.201 -13830.201 -13997.015 -13997.015 322.71397 322.71397 47919.588 47919.588 427.45416 427.45416 Loop time of 51.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.344 hours/ns, 19.366 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 | 51.178 | 51.178 | 51.178 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073401 | 0.073401 | 0.073401 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34517 | 0.34517 | 0.34517 | 0.0 | 0.67 Other | | 0.04178 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379709 ave 379709 max 379709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379709 Ave neighs/atom = 94.9273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.248272569269, Press = 1.63268169333589 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13830.201 -13830.201 -13997.015 -13997.015 322.71397 322.71397 47919.588 47919.588 427.45416 427.45416 20000 -13834.697 -13834.697 -13996.526 -13996.526 313.06843 313.06843 47946.879 47946.879 -430.47821 -430.47821 Loop time of 48.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.425 hours/ns, 20.691 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.84 | 47.84 | 47.84 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3351 | 0.3351 | 0.3351 | 0.0 | 0.69 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380634 ave 380634 max 380634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380634 Ave neighs/atom = 95.1585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308033660098, Press = 2.64397709433198 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13834.697 -13834.697 -13996.526 -13996.526 313.06843 313.06843 47946.879 47946.879 -430.47821 -430.47821 21000 -13833.12 -13833.12 -13995.004 -13995.004 313.17619 313.17619 47922.679 47922.679 463.19187 463.19187 Loop time of 52.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.651 hours/ns, 18.960 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.246 | 52.246 | 52.246 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30106 | 0.30106 | 0.30106 | 0.0 | 0.57 Other | | 0.06199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380506 ave 380506 max 380506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380506 Ave neighs/atom = 95.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28539893539, Press = 1.01342358242452 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.12 -13833.12 -13995.004 -13995.004 313.17619 313.17619 47922.679 47922.679 463.19187 463.19187 22000 -13833.53 -13833.53 -13993.445 -13993.445 309.36479 309.36479 47946.885 47946.885 -143.81823 -143.81823 Loop time of 45.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.774 hours/ns, 21.745 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.526 | 45.526 | 45.526 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3057 | 0.3057 | 0.3057 | 0.0 | 0.66 Other | | 0.04183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380570 ave 380570 max 380570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380570 Ave neighs/atom = 95.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178927710026, Press = 3.61195496601747 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.53 -13833.53 -13993.445 -13993.445 309.36479 309.36479 47946.885 47946.885 -143.81823 -143.81823 23000 -13834.927 -13834.927 -13996.625 -13996.625 312.8159 312.8159 47947 47947 -468.258 -468.258 Loop time of 42.8074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.891 hours/ns, 23.360 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.478 | 42.478 | 42.478 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073297 | 0.073297 | 0.073297 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22345 | 0.22345 | 0.22345 | 0.0 | 0.52 Other | | 0.03276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380403 ave 380403 max 380403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380403 Ave neighs/atom = 95.1008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150661349443, Press = -1.92274509171181 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13834.927 -13834.927 -13996.625 -13996.625 312.8159 312.8159 47947 47947 -468.258 -468.258 24000 -13828.543 -13828.543 -13992.663 -13992.663 317.50099 317.50099 47875.979 47875.979 2082.1556 2082.1556 Loop time of 45.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.055 | 45.055 | 45.055 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073085 | 0.073085 | 0.073085 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30354 | 0.30354 | 0.30354 | 0.0 | 0.67 Other | | 0.06176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380334 ave 380334 max 380334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380334 Ave neighs/atom = 95.0835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153986446797, Press = 3.98829663268697 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.543 -13828.543 -13992.663 -13992.663 317.50099 317.50099 47875.979 47875.979 2082.1556 2082.1556 25000 -13830.254 -13830.254 -13993.202 -13993.202 315.23368 315.23368 48001.934 48001.934 -1690.5929 -1690.5929 Loop time of 38.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.812 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.437 | 38.437 | 38.437 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.60 Other | | 0.02145 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380753 ave 380753 max 380753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380753 Ave neighs/atom = 95.1882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218570275526, Press = 1.91274308062721 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13830.254 -13830.254 -13993.202 -13993.202 315.23368 315.23368 48001.934 48001.934 -1690.5929 -1690.5929 26000 -13831.93 -13831.93 -13993.533 -13993.533 312.63184 312.63184 47929.767 47929.767 375.53541 375.53541 Loop time of 33.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.368 hours/ns, 29.652 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.361 | 33.361 | 33.361 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22119 | 0.22119 | 0.22119 | 0.0 | 0.66 Other | | 0.04124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379782 ave 379782 max 379782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379782 Ave neighs/atom = 94.9455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.219219284937, Press = 0.490962318824152 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13831.93 -13831.93 -13993.533 -13993.533 312.63184 312.63184 47929.767 47929.767 375.53541 375.53541 27000 -13834.305 -13834.305 -13998.646 -13998.646 317.92921 317.92921 47924.525 47924.525 88.318946 88.318946 Loop time of 34.6915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.637 hours/ns, 28.826 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.348 | 34.348 | 34.348 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071308 | 0.071308 | 0.071308 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25129 | 0.25129 | 0.25129 | 0.0 | 0.72 Other | | 0.02104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380371 ave 380371 max 380371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380371 Ave neighs/atom = 95.0927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239661243112, Press = 2.74749484117284 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.305 -13834.305 -13998.646 -13998.646 317.92921 317.92921 47924.525 47924.525 88.318946 88.318946 28000 -13832.374 -13832.374 -13992.279 -13992.279 309.34719 309.34719 47984.655 47984.655 -1132.8592 -1132.8592 Loop time of 33.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.364 hours/ns, 29.664 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.417 | 33.417 | 33.417 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070959 | 0.070959 | 0.070959 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18187 | 0.18187 | 0.18187 | 0.0 | 0.54 Other | | 0.04141 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380563 ave 380563 max 380563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380563 Ave neighs/atom = 95.1407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207645414896, Press = 0.474829877288011 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13832.374 -13832.374 -13992.279 -13992.279 309.34719 309.34719 47984.655 47984.655 -1132.8592 -1132.8592 29000 -13834.112 -13834.112 -13997.057 -13997.057 315.22823 315.22823 47845.822 47845.822 2498.5517 2498.5517 Loop time of 34.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.34 | 34.34 | 34.34 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 0.53 Other | | 0.04147 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379827 ave 379827 max 379827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379827 Ave neighs/atom = 94.9567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192617373766, Press = 1.31651279520697 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13834.112 -13834.112 -13997.057 -13997.057 315.22823 315.22823 47845.822 47845.822 2498.5517 2498.5517 30000 -13828.133 -13828.133 -13990.337 -13990.337 313.7944 313.7944 48004.963 48004.963 -1428.0948 -1428.0948 Loop time of 33.0237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.281 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.763 | 32.763 | 32.763 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056307 | 0.056307 | 0.056307 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 0.55 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 381194 ave 381194 max 381194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381194 Ave neighs/atom = 95.2985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.223161705124, Press = 3.05625671666525 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13828.133 -13828.133 -13990.337 -13990.337 313.7944 313.7944 48004.963 48004.963 -1428.0948 -1428.0948 31000 -13835.411 -13835.411 -13997.185 -13997.185 312.96189 312.96189 47928.634 47928.634 -38.615618 -38.615618 Loop time of 39.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.088 hours/ns, 25.052 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051208 | 0.051208 | 0.051208 | 0.0 | 0.13 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26101 | 0.26101 | 0.26101 | 0.0 | 0.65 Other | | 0.04146 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379704 ave 379704 max 379704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379704 Ave neighs/atom = 94.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.244576252842, Press = 0.485681145507409 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13835.411 -13835.411 -13997.185 -13997.185 312.96189 312.96189 47928.634 47928.634 -38.615618 -38.615618 32000 -13829.56 -13829.56 -13995.169 -13995.169 320.38267 320.38267 47924.429 47924.429 395.19255 395.19255 Loop time of 37.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.571 | 37.571 | 37.571 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071015 | 0.071015 | 0.071015 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20202 | 0.20202 | 0.20202 | 0.0 | 0.53 Other | | 0.02139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380494 ave 380494 max 380494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380494 Ave neighs/atom = 95.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.213737962022, Press = 1.78375036574133 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13829.56 -13829.56 -13995.169 -13995.169 320.38267 320.38267 47924.429 47924.429 395.19255 395.19255 33000 -13835.894 -13835.894 -13996.903 -13996.903 311.48307 311.48307 47972.94 47972.94 -1277.3097 -1277.3097 Loop time of 36.2964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.082 hours/ns, 27.551 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.886 | 35.886 | 35.886 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091347 | 0.091347 | 0.091347 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29727 | 0.29727 | 0.29727 | 0.0 | 0.82 Other | | 0.02149 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380365 ave 380365 max 380365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380365 Ave neighs/atom = 95.0913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.225781243663, Press = 1.66801640813618 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13835.894 -13835.894 -13996.903 -13996.903 311.48307 311.48307 47972.94 47972.94 -1277.3097 -1277.3097 34000 -13827.956 -13827.956 -13990.504 -13990.504 314.4594 314.4594 47927.578 47927.578 788.81264 788.81264 Loop time of 37.178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.898 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.883 | 36.883 | 36.883 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051368 | 0.051368 | 0.051368 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22237 | 0.22237 | 0.22237 | 0.0 | 0.60 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380240 ave 380240 max 380240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380240 Ave neighs/atom = 95.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.226764448476, Press = -1.03176428463335 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13827.956 -13827.956 -13990.504 -13990.504 314.4594 314.4594 47927.578 47927.578 788.81264 788.81264 35000 -13836.245 -13836.245 -13994.226 -13994.226 305.62558 305.62558 47891.457 47891.457 1321.6961 1321.6961 Loop time of 38.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.603 hours/ns, 26.199 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.812 | 37.812 | 37.812 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071851 | 0.071851 | 0.071851 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24403 | 0.24403 | 0.24403 | 0.0 | 0.64 Other | | 0.04204 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380414 ave 380414 max 380414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380414 Ave neighs/atom = 95.1035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284594485465, Press = 3.62002636084928 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13836.245 -13836.245 -13994.226 -13994.226 305.62558 305.62558 47891.457 47891.457 1321.6961 1321.6961 36000 -13833.162 -13833.162 -13993.494 -13993.494 310.17352 310.17352 47962.892 47962.892 -582.125 -582.125 Loop time of 34.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.759 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.456 | 34.456 | 34.456 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.52 Other | | 0.0213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380748 ave 380748 max 380748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380748 Ave neighs/atom = 95.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.290995509822, Press = 0.572568319936072 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.162 -13833.162 -13993.494 -13993.494 310.17352 310.17352 47962.892 47962.892 -582.125 -582.125 37000 -13833.906 -13833.906 -13993.922 -13993.922 309.56333 309.56333 47898.076 47898.076 1304.4327 1304.4327 Loop time of 38.503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.972 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.168 | 38.168 | 38.168 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051365 | 0.051365 | 0.051365 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.262 | 0.262 | 0.262 | 0.0 | 0.68 Other | | 0.02117 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380108 ave 380108 max 380108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380108 Ave neighs/atom = 95.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254055101001, Press = 0.330255721697064 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13833.906 -13833.906 -13993.922 -13993.922 309.56333 309.56333 47898.076 47898.076 1304.4327 1304.4327 38000 -13828.173 -13828.173 -13991.96 -13991.96 316.8578 316.8578 47949.978 47949.978 -26.755322 -26.755322 Loop time of 39.648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.222 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.332 | 39.332 | 39.332 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071819 | 0.071819 | 0.071819 | 0.0 | 0.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22313 | 0.22313 | 0.22313 | 0.0 | 0.56 Other | | 0.02149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380792 ave 380792 max 380792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380792 Ave neighs/atom = 95.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288800145492, Press = 2.7988727314569 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13828.173 -13828.173 -13991.96 -13991.96 316.8578 316.8578 47949.978 47949.978 -26.755322 -26.755322 39000 -13831.549 -13831.549 -13995.091 -13995.091 316.38154 316.38154 47985.369 47985.369 -1354.6052 -1354.6052 Loop time of 40.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.975 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.722 | 39.722 | 39.722 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050931 | 0.050931 | 0.050931 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24464 | 0.24464 | 0.24464 | 0.0 | 0.61 Other | | 0.0213 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380255 ave 380255 max 380255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380255 Ave neighs/atom = 95.0637 Neighbor list builds = 0 Dangerous builds = 0 47939.7967191953 LAMMPS calculation completed