LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.5168277961 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 = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.517 23483.517 2975.1832 2975.1832 1000 -8446.7035 -8446.7035 -8509.5405 -8509.5405 243.18602 243.18602 23731.146 23731.146 -2860.3152 -2860.3152 Loop time of 35.565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.429 ns/day, 9.879 hours/ns, 28.118 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 | 35.42 | 35.42 | 35.42 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026518 | 0.026518 | 0.026518 | 0.0 | 0.07 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.30 Other | | 0.0129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7035 -8446.7035 -8509.5405 -8509.5405 243.18602 243.18602 23731.146 23731.146 -2860.3152 -2860.3152 2000 -8446.6706 -8446.6706 -8510.7992 -8510.7992 248.18428 248.18428 23653.016 23653.016 2548.648 2548.648 Loop time of 36.4156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.115 hours/ns, 27.461 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.263 | 36.263 | 36.263 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 0.07 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.31 Other | | 0.01261 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.6706 -8446.6706 -8510.7992 -8510.7992 248.18428 248.18428 23653.016 23653.016 2548.648 2548.648 3000 -8447.9939 -8447.9939 -8513.5349 -8513.5349 253.65056 253.65056 23699.374 23699.374 -1079.482 -1079.482 Loop time of 35.7704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.936 hours/ns, 27.956 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.606 | 35.606 | 35.606 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 0.08 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.35 Other | | 0.01115 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.9939 -8447.9939 -8513.5349 -8513.5349 253.65056 253.65056 23699.374 23699.374 -1079.482 -1079.482 4000 -8445.4432 -8445.4432 -8510.5917 -8510.5917 252.1312 252.1312 23680.859 23680.859 705.92972 705.92972 Loop time of 35.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.494 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.951 | 34.951 | 34.951 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046902 | 0.046902 | 0.046902 | 0.0 | 0.13 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.085978 | 0.085978 | 0.085978 | 0.0 | 0.24 Other | | 0.01118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128016.0 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.4432 -8445.4432 -8510.5917 -8510.5917 252.1312 234.84782 23733.79 23733.79 1535.4215 1535.4215 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 Loop time of 36.4131 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.115 hours/ns, 27.463 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.269 | 36.269 | 36.269 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.07 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.29 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519343759034, Press = -163.30945040844 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 Loop time of 35.2745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.798 hours/ns, 28.349 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.125 | 35.125 | 35.125 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.07 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.32 Other | | 0.01119 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050.0 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.816616502712, Press = 17.2456324425563 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 Loop time of 36.1167 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.032 hours/ns, 27.688 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.908 | 35.908 | 35.908 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 0.07 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.42 Other | | 0.03133 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128064.0 ave 128064 max 128064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128064 Ave neighs/atom = 64.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353620474752, Press = 21.1891086669774 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 Loop time of 36.6585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.357 ns/day, 10.183 hours/ns, 27.279 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.53 | 36.53 | 36.53 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090349 | 0.090349 | 0.090349 | 0.0 | 0.25 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082.0 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.332853584671, Press = -19.8603997668285 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 Loop time of 34.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.695 hours/ns, 28.651 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.774 | 34.774 | 34.774 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090441 | 0.090441 | 0.090441 | 0.0 | 0.26 Other | | 0.01118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016632215246, Press = -14.6797947573361 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 Loop time of 35.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.414 ns/day, 9.941 hours/ns, 27.943 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.579 | 35.579 | 35.579 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 0.07 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.42 Other | | 0.03134 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002.0 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654318201828, Press = 9.766965281494 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 Loop time of 36.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.081 hours/ns, 27.555 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 0.07 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.33 Other | | 0.01134 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306984957734, Press = 3.16419737984609 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 Loop time of 36.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.086 hours/ns, 27.542 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.076 | 36.076 | 36.076 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046187 | 0.046187 | 0.046187 | 0.0 | 0.13 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.37 Other | | 0.05169 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056.0 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29291761014, Press = -1.20930082427052 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 Loop time of 35.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.924 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.642 | 35.642 | 35.642 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046335 | 0.046335 | 0.046335 | 0.0 | 0.13 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.31 Other | | 0.01131 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.706322054055, Press = -0.210169499789551 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72676 -407.72676 Loop time of 35.7968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.414 ns/day, 9.944 hours/ns, 27.935 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.663 | 35.663 | 35.663 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.096391 | 0.096391 | 0.096391 | 0.0 | 0.27 Other | | 0.01117 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.719095346816, Press = -2.11478988408582 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72676 -407.72676 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60422 -244.60422 Loop time of 34.9436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.707 hours/ns, 28.618 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.793 | 34.793 | 34.793 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 0.13 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092835 | 0.092835 | 0.092835 | 0.0 | 0.27 Other | | 0.01112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068.0 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967966655784, Press = 2.69845939147625 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60422 -244.60422 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5375 1372.5375 Loop time of 34.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.479 ns/day, 9.682 hours/ns, 28.689 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.654 | 34.654 | 34.654 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1638 | 0.1638 | 0.1638 | 0.0 | 0.47 Other | | 0.01117 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.940951705266, Press = 0.688345730699631 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5375 1372.5375 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21448 331.21448 23753.263 23753.263 -24.249187 -24.249187 Loop time of 38.4318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.020 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 | 38.28 | 38.28 | 38.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.29 Other | | 0.01418 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084.0 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667003094177, Press = -4.70421545642991 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21448 331.21448 23753.263 23753.263 -24.249187 -24.249187 18000 -8403.7803 -8403.7803 -8489.9309 -8489.9309 333.41164 333.41164 23790.507 23790.507 -2290.1453 -2290.1453 Loop time of 33.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.198 hours/ns, 30.200 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.964 | 32.964 | 32.964 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.33 Other | | 0.01121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098.0 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54788666671, Press = -2.1789207706055 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.7803 -8403.7803 -8489.9309 -8489.9309 333.41164 333.41164 23790.507 23790.507 -2290.1453 -2290.1453 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49863 339.49863 23752.447 23752.447 127.40782 127.40782 Loop time of 34.5069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.980 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.357 | 34.357 | 34.357 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 0.08 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.32 Other | | 0.01128 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470741309456, Press = 5.52282910361904 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49863 339.49863 23752.447 23752.447 127.40782 127.40782 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.15749 344.15749 23725.678 23725.678 2674.1131 2674.1131 Loop time of 34.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.959 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.383 | 34.383 | 34.383 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.32 Other | | 0.01136 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060.0 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.030000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597340169569, Press = -2.47459177850544 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.15749 344.15749 23725.678 23725.678 2674.1131 2674.1131 21000 -8405.7808 -8405.7808 -8491.4858 -8491.4858 331.68723 331.68723 2 23772.485 -2513.6018 -2513.6018 Loop time of 35.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.989 hours/ns, 27.807 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.826 | 35.826 | 35.826 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.07 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.097314 | 0.097314 | 0.097314 | 0.0 | 0.27 Other | | 0.01126 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109226889019, Press = 3.04612710047647 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8414.3955 -8414.3955 -8496.0349 -8496.0349 315.95285 315.95285 23772.485 23772.485 -2513.6018 -2513.6018 22000 -8411.163 -8411.163 -8494.618 -8494.618 322.97958 322.97958 23758.492 23758.492 -1139.955 -1139.955 Loop time of 36.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.814 | 36.814 | 36.814 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.07 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.33 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063782088282, Press = 4.21793909313337 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8411.163 -8411.163 -8494.618 -8494.618 322.97958 322.97958 23758.492 23758.492 -1139.955 -1139.955 23000 -8416.5475 -8416.5475 -8495.714 -8495.714 306.3828 306.3828 23734.315 23734.315 233.24679 233.24679 Loop time of 36.0077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.772 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.879 | 35.879 | 35.879 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026369 | 0.026369 .026617 | 0.026617 | 0.0 | 0.08 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.090325 | 0.090325 | 0.090325 | 0.0 | 0.26 Other | | 0.01123 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358775178523, Press = 0.363254468670166 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8404.055 -8404.055 -8490.2126 -8490.2126 333.43889 333.43889 23744.397 23744.397 779.79237 779.79237 24000 -8406.9182 -8406.9182 -8492.2909 -8492.2909 330.40096 330.40096 23752.591 23752.591 -143.85465 -143.85465 Loop time of 35.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.105 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.433 | 35.433 | 35.433 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.31 Other | | 0.01125 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070.0 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270336488257, Press = -3.54334913313264 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8406.9182 -8406.9182 -8492.2909 -8492.2909 330.40096 330.40096 23752.591 23752.591 -143.85465 -143.85465 25000 -8401.2918 -8401.2918 -8488.8914 -8488.8914 339.0196 339.0196 23813.539 23813.539 -3841.8509 -3841.8509 Loop time of 36.3392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.378 ns/day, 10.094 hours/ns, 27.518 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.19 | 36.19 | 36.19 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.31 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078.0 ave 8018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04149408171, Press = -4.72919283347904 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8449.1457 -8449.1457 -8513.5104 -8513.5104 249.09784 249.09784 23689.761 23689.761 -368.31857 -368.31857 26000 -8444.8901 -8444.8901 -8511.6176 -8511.6176 258.24224 258.24224 23700.513 23700.513 -745.60705 -745.60705 Loop time of 32.269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.964 hours/ns, 30.989 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.12 | 32.12 | 32.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.34 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057539067842, Press = 1.34887315140494 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8444.8901 -8444.8901 -8511.6176 -8511.6176 258.24224 258.24224 23700.513 23700.513 -745.60705 -745.60705 27000 -8449.516 -8449.516 -8513.1038 -8513.1038 246.09151 246.09151 23675.072 23675.072 743.97176 743.97176 Loop time of 28.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.609 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.768 | 28.768 | 28.768 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.089741 | 0.089741 | 0.089741 | 0.0 | 0.31 Other | | 0.011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021409642475, Press = -1.42210669752153 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8449.516 -8449.516 -8513.1038 -8513.1038 246.09151 246.09151 23675.072 23675.072 743.97176 743.97176 28000 -8446.3145 -8446.3145 -8512.657 -8512.657 256.75208 256.75208 23704.809 23704.809 -1221.7359 -1221.7359 Loop time of 28.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.178 | 28.178 | 28.178 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088847 | 0.088847 | 0.088847 | 0.0 | 0.31 Other | | 0.01098 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981084987827, Press = -0.526982873250309 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8446.3145 -8446.3145 -8512.657 -8512.657 256.75208 256.75208 23704.809 23704.809 -1221.7359 -1221.7359 29000 -8447.0164 -8447.0164 -8512.8594 -8512.8594 254.81927 254.81927 23662.662 23662.662 1673.5809 1673.5809 Loop time of 27.3576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.599 hours/ns, 36.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.233 | 27.233 | 27.233 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087995 | 0.087995 | 0.087995 | 0.0 | 0.32 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062432945203, Press = 0.787231953345102 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8447.0164 -8447.0164 -8512.8594 -8512.8594 254.81927 254.81927 23662.662 23662.662 1673.5809 1673.5809 30000 -8443.9359 -8443.9359 -8511.1662 -8511.1662 260.18829 260.18829 23724.719 23724.719 -2310.3432 -2310.3432 Loop time of 27.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.565 hours/ns, 36.720 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.109 | 27.109 | 27.109 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.087258 | 0.087258 | 0.087258 | 0.0 | 0.32 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.099721726939, Press = -4.07025062130796 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8443.9359 -8443.9359 -8511.1662 -8511.1662 260.18829 260.18829 23724.719 23724.719 -2310.3432 -2310.3432 31000 -8448.1893 -8448.1893 -8513.9865 -8513.9865 254.6418 254.6418 23683.693 23683.693 33.187646 33.187646 Loop time of 27.6092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.669 hours/ns, 36.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.485 | 27.485 | 27.485 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 0.09 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08788 | 0.08788 | 0.08788 | 0.0 | 0.32 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178572592783, Press = 2.27699708828089 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8448.1893 -8448.1893 -8513.9865 -8513.9865 254.6418 254.6418 23683.693 23683.693 33.187646 33.187646 32000 -8444.1756 -8444.1756 -8510.9349 -8510.9349 258.36517 258.36517 23684.349 23684.349 485.57312 485.57312 Loop time of 27.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.447 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.313 | 27.313 | 27.313 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.09 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08773 | 0.08773 | 0.08773 | 0.0 | 0.32 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.237817003373, Press = -1.14524068224173 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8444.1756 -8444.1756 -8510.9349 -8510.9349 258.36517 258.36517 23684.349 23684.349 485.57312 485.57312 33000 -8447.0157 -8447.0157 -8512.5978 -8512.5978 253.80954 253.80954 23695.434 23695.434 -552.77244 -552.77244 Loop time of 27.4361 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.312 | 27.312 | 27.312 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.09 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.087518 | 0.087518 | 0.087518 | 0.0 | 0.32 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252712786104, Press = 0.223338340600344 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.0157 -8447.0157 -8512.5978 -8512.5978 253.80954 253.80954 23695.434 23695.434 -552.77244 -552.77244 34000 -8448.2841 -8448.2841 -8513.9868 -8513.9868 254.2762 254.2762 23672.537 23672.537 712.00058 712.00058 Loop time of 27.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.324 | 27.324 | 27.324 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.089013 | 0.089013 | 0.089013 | 0.0 | 0.32 Other | | 0.01084 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26586951057, Press = -0.960092258626603 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8448.2841 -8448.2841 -8513.9868 -8513.9868 254.2762 254.2762 23672.537 23672.537 712.00058 712.00058 35000 -8446.2264 -8446.2264 -8511.9306 -8511.9306 254.28202 254.28202 23717.748 23717.748 -2104.2747 -2104.2747 Loop time of 27.885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.862 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.76 | 27.76 | 27.76 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 0.09 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.08839 | 0.08839 | 0.08839 | 0.0 | 0.32 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 23687.6243004823 LAMMPS calculation completed