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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6291336593 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.629 47175.629 3899.0453 3899.0453 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04653 494.04653 Loop time of 54.9469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.263 hours/ns, 18.199 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.574 | 54.574 | 54.574 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060077 | 0.060077 | 0.060077 | 0.0 | 0.11 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.29108 | 0.29108 | 0.29108 | 0.0 | 0.53 Other | | 0.02132 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04653 494.04653 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8348 -1046.8348 Loop time of 55.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 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 | 55.676 | 55.676 | 55.676 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.07 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.2217 | 0.2217 | 0.2217 | 0.0 | 0.40 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310486.0 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.621500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8348 -1046.8348 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45546 -350.45546 Loop time of 55.3554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 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 | 55.071 | 55.071 | 55.071 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060174 | 0.060174 | 0.060174 | 0.0 | 0.11 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.33 Other | | 0.03981 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310694.0 ave 310694 max 310694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310694 Ave neighs/atom = 77.673500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45546 -350.45546 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.5443 -376.5443 Loop time of 55.4226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.395 hours/ns, 18.043 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 | 55.151 | 55.151 | 55.151 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049276 | 0.049276 | 0.049276 | 0.0 | 0.09 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.37 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.5443 -376.5443 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363813 -56.363813 Loop time of 55.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.446 hours/ns, 17.984 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 | 55.287 | 55.287 | 55.287 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060444 | 0.060444 | 0.060444 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23771 | 0.23771 | 0.23771 | 0.0 | 0.43 Other | | 0.02056 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700724107049, Press = 165.824947233132 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363813 -56.363813 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39654 -763.39654 Loop time of 54.6333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.176 hours/ns, 18.304 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.243 | 54.243 | 54.243 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080148 | 0.080148 | 0.080148 | 0.0 | 0.15 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.27015 | 0.27015 | 0.27015 | 0.0 | 0.49 Other | | 0.03979 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310772.0 ave 310772 max 310772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310772 Ave neighs/atom = 77.693000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478340083, Press = 3.0530688345199 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39654 -763.39654 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81489 -231.81489 Loop time of 55.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.535 hours/ns, 17.881 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 | 55.616 | 55.616 | 55.616 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.25136 | 0.25136 | 0.25136 | 0.0 | 0.45 Other | | 0.01946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310722.0 ave 310722 max 310722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310722 Ave neighs/atom = 77.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306609912, Press = -26.4790337834507 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81489 -231.81489 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 Loop time of 55.353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.066 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 | 55.033 | 55.033 | 55.033 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070489 | 0.070489 | 0.070489 | 0.0 | 0.13 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.42 Other | | 0.01963 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310806.0 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049725882, Press = -18.5966627811361 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9855 2704.9855 Loop time of 53.7734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.597 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 | 53.517 | 53.517 | 53.517 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040221 | 0.040221 | 0.040221 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19699 | 0.19699 | 0.19699 | 0.0 | 0.37 Other | | 0.01941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 mimin 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: 311002.0 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743707703263, Press = 11.5909773843937 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3201 1019.3201 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849135 94.849135 Loop time of 55.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.65 | 55.65 | 55.65 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059687 | 0.059687 | 0.059687 | 0.0 | 0.11 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.30 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911949299371, Press = -0.976276158113855 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849135 94.849135 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 Loop time of 55.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.476 hours/ns, 17.949 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 | 55.434 | 55.434 | 55.434 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056745 | 0.056745 | 0.056745 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.20432 | 0.20432 | 0.20432 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311178.0 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.794500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236906215761, Press = 3.67587798116061 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 Loop time of 52.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 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 | 52.247 | 52.247 | 52.247 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 0.08 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.39 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311196.0 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033790824672, Press = -0.69737398517898 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5353 -1362.5353 Loop time of 55.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.952 | 54.952 | 54.952 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070583 | 0.070583 | 0.070583 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.31 Other | | 0.0398 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311288.0 ave 311288 max 311288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311288 Ave neighs/atom = 77.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981484763371, Press = 0.912919170326073 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5353 -1362.5353 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06698 290.06698 47874.391 47874.391 1695.6811 1695.6811 Loop time of 55.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.436 hours/ns, 17.996 timesteps/s 81.6use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.045 | 55.045 | 55.045 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060429 | 0.060429 | 0.060429 | 0.0 | 0.11 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.23758 | 0.23758 | 0.23758 | 0.0 | 0.43 Other | | 0.02819 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88307744946, Press = -5.27135823245404 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78804 331.78804 47990.606 47990.606 1019.5793 1019.5793 15000 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 Loop time of 56.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.792 hours/ns, 17.590 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 | 56.538 | 56.538 | 56.538 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060867 | 0.060867 | 0.060867 | 0.0 | 0.11 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.21291 | 0.21291 | 0.21291 | 0.0 | 0.37 Other | | 0.03967 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310684.0 ave 310684 max 310684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310684 Ave neighs/atom = 77.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945206956993, Press = -1.07053275539931 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 16000 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 Loop time of 56.1333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.593 hours/ns, 17.815 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 | 55.886 | 55.886 | 55.886 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040363 | 0.040363 | 0.040363 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18725 | 0.18725 | 0.18725 | 0.0 | 0.33 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310806.0 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16526410682, Press = 3.03345625158441 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 17000 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 Loop time of 53.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.935 hours/ns, 18.600 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 | 53.516 | 53.516 | 53.516 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040327 | 0.040327 | 0.040327 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.35 Other | | 0.01957 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310824.0 ave 310824 max 310824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310824 Ave neighs/atom = 77.706000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218410101407, Press = 3.24691544761158 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 18000 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 Loop time of 56.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.761 | 55.761 | 55.761 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19652 | 0.19652 | 0.19652 | 0.0 | 0.35 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310752.0 ave 310752 max 310752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310752 Ave neighs/atom = 77.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202326009244, Press = 1.97632229296577 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 19000 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.696 -774.696 Loop time of 55.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.281 hours/ns, 18.178 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 | 54.757 | 54.757 | 54.757 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060134 | 0.060134 | 0.060134 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17432 | 0.17432 | 0.17432 | 0.0 | 0.32 Other | | 0.01966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310830.0 ave 310830 max 310830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310830 Ave neighs/atom = 77.707500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168402638642, Press = -0.629113856477998 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.696 -774.696 20000 -13815.564 -13815.564 -13989.022 -13989.022 335.56678 335.56678 48038.854 48038.854 -458.82856 -458.82856 Loop time of 55.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.549 hours/ns, 17.864 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.749 | 55.749 | 55.749 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.30 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091425338083, Press = -1.42789355682763 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13815.564 -13815.564 -13989.022 -13989.022 335.56678 335.56678 48038.854 48038.854 -458.82856 -458.82856 21000 -13813.601 -13813.601 -13985.955 -13985.955 333.43137 333. 306.3888 47950.168 47950.168 681.15636 681.15636 Loop time of 54.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.030 hours/ns, 18.481 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.85 | 53.85 | 53.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 0.08 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.19837 | 0.19837 | 0.19837 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310912.0 ave 310912 max 310912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310912 Ave neighs/atom = 77.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.285139546881, Press = -2.87897676833428 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.468 -13839.468 -13997.844 -13997.844 306.3888 306.3888 47950.168 47950.168 681.15636 681.15636 22000 -13833.58 -13833.58 -14000.917 -14000.917 323.72546 323.72546 47940.965 47940.965 815.84241 815.84241 Loop time of 54.4384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.122 hours/ns, 18.369 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.163 | 54.163 | 54.163 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.36 Other | | 0.03767 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310990.0 ave 310990 max 310990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310990 Ave neighs/atom = 77.747500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19558224868, Press = 0.582564454552958 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.58 -13833.58 -14000.917 -14000.917 323.72546 323.72546 47940.965 47940.965 815.84241 815.84241 23000 -13839.075 -13839.075 -13999.646 -13999.646 310.63472 310.63472 48008.742 48008.742 -1184.4011 -1184.4011 Loop time of 51.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.474 | 51.474 | 51.474 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.08 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.33 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311262.0 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.815500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406525279573, Press = -1.37762090654116 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13859.403 -13859.403 -14008.312 -14008.312 288.07523 288.07523 47940.854 47940.854 -508.46784 -508.46784 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 Loop time of 47.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.028 | 47.028 | 47.028 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040017 | 0.040017 | 0.040017 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 0.36 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311190.0 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.797500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398548350556, Press = 1.41543001353414 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 Loop time of 44.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.278 hours/ns, 22.624 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 | 43.977 | 43.977 | 43.977 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.09 Output | 7.35e-05 | 7.35e-05 | 7.35e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.37 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311200.0 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.800000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39414143801, Press = -0.262862480826238 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 Loop time of 44.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.392 hours/ns, 22.416 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 | 44.386 | 44.386 | 44.386 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.37 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311254.0 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.813500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362976440141, Press = 1.39231276412953 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 Loop time of 44.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.281 hours/ns, 22.618 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 | 43.99 | 43.99 | 43.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.37 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311218.0 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.804500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354750099362, Press = -1.33934352791022 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 Loop time of 44.5862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.385 hours/ns, 22.428 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 | 44.362 | 44.362 | 44.362 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 0.09 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.37 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277723680062, Press = 3.33860466555725 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 Loop time of 44.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.581 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 | 44.06 | 44.06 | 44.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.38 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311260.0 ave 311260 max 311260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311260 Ave neighs/atom = 77.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274301112594, Press = -2.2457204100601 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 Loop time of 44.2333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 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 | 44.007 | 44.007 | 44.007 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.09 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.38 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311056.0 ave 311056 max 311056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311056 Ave neighs/atom = 77.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.27293768552, Press = 2.02693926314856 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 Loop time of 43.8107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.170 hours/ns, 22.825 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 | 43.589 | 43.589 | 43.589 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 0.37 Other | | 0.01906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24183188077, Press = -0.903052461435723 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 Loop time of 44.055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 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 | 43.831 | 43.831 | 43.831 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.38 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311388.0 ave 311388 max 311388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311388 Ave neighs/atom = 77.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151380811232, Press = 1.45789137673728 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 Loop time of 44.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 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 | 44.169 | 44.169 | 44.169 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.801500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.118119369852, Press = -1.542173275499 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 Loop time of 44.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 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 | 44.199 | 44.199 | 44.199 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.37 Other | | 0.01994 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311216.0 ave 311216 max 311216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311216 Ave neighs/atom = 77.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.094608780047, Press = 3.28404109907731 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 Loop time of 44.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 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 | 44.063 | 44.063 | 44.063 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.37 Other | | 0.01914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110049627814, Press = -1.12903931040807 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 Loop time of 44.1855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 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 | 43.962 | 43.962 | 43.962 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.37 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311204.0 ave 311204 max 311204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311204 Ave neighs/atom = 77.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165450470837, Press = 1.65687027564967 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 Loop time of 44.4716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.353 hours/ns, 22.486 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 | 44.248 | 44.248 | 44.248 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.09 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.37 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311198.0 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196336289478, Press = -0.437759636765076 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 Loop time of 44.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.551 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 | 44.12 | 44.12 | 44.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039299 | 0.039299 | 0.039299 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.37 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202545470646, Press = 1.87040719581242 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 Loop time of 44.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.448 hours/ns, 22.314 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 | 44.589 | 44.589 | 44.589 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.37 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311222.0 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.19433699461, Press = -2.56635958289753 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 Loop time of 44.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 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 | 44.042 | 44.042 | 44.042 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.38 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.179198375833, Press = 2.15181992438822 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 Loop time of 43.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.198 hours/ns, 22.773 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 | 43.689 | 43.689 | 43.689 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039416 | 0.039416 | 0.039416 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.37 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311066.0 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.766500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204295478987, Press = -0.654133561797833 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 Loop time of 44.7431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.429 hours/ns, 22.350 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 | 44.518 | 44.518 | 44.518 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.37 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311270.0 ave 311270 max 311270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311270 Ave neighs/atom = 77.817500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228031819223, Press = 1.5417240206229 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 Loop time of 44.0441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 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 | 43.821 | 43.821 | 43.821 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.37 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311296.0 ave 311296 max 311296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311296 Ave neighs/atom = 77.824000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.203285398402, Press = -0.785028492579729 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 44000 -13858.213876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 Loop time of 43.9931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.731 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 | 43.768 | 43.768 | 43.768 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 0.09 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 0.38 Other | | 0.0192 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311412.0 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924788474287, Press = 1.4224604756329 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13876.645 -13876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 Loop time of 44.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 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 | 43.812 | 43.812 | 43.812 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.38 Other | | 0.01895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311410.0 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918938334982, Press = 0.167494387613728 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 Loop time of 42.4954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.804 hours/ns, 23.532 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 | 42.276 | 42.276 | 42.276 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038379 | 0.038379 | 0.038379 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.38 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311480.0 ave 311480 max 311480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311480 Ave neighs/atom = 77.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952550688488, Press = 0.797010479802606 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 Loop time of 42.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.729 hours/ns, 23.683 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 | 42.005 | 42.005 | 42.005 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037888 | 0.037888 | 0.037888 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.38 Other | | 0.01856 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311342.0 ave 311342 max 311342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311342 Ave neighs/atom = 77.835500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003300290323, Press = 1.33596228729451 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 Loop time of 41.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.028 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 | 41.401 | 41.401 | 41.401 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037469 | 0.037469 | 0.037469 | 0.0 | 0.09 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.39 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311400.0 ave 311400 max 311400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311400 Ave neighs/atom = 77.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99911591993, Press = 0.24898113449975 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 49000 -13879.216 -13879.216 -14017.152 -14017.152 266.8458 266.8458 47923.816 47923.816 -1314.466 -1314.466 Loop time of 42.2822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.745 hours/ns, 23.651 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 | 42.065 | 42.065 | 42.065 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.38 Other | | 0.01849 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311478.0 ave 311478 max 311478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311478 Ave neighs/atom = 77.869500 Neighbor list builds = 0 Dangerous builds = 0 47875.5598884813 LAMMPS calculation completed