LAMMPS (19 Mar 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 = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000540972 secs Initial system volume: 120523.513164844 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7895.3767 -7895.3767 -8067.5857 -8067.5857 333.15 333.15 120523.51 120523.51 1526.1691 1526.1691 1000 -7700.6616 -7700.6616 -7873.4258 -7873.4258 334.22411 334.22411 122887.53 122887.53 -130.37129 -130.37129 Loop time of 17.8549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.007 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 | 17.64 | 17.64 | 17.64 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047655 | 0.047655 | 0.047655 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.84 Other | | 0.01807 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7700.6616 -7700.6616 -7873.4258 -7873.4258 334.22411 334.22411 122887.53 122887.53 -130.37129 -130.37129 2000 -7730.5488 -7730.5488 -7896.2097 -7896.2097 320.48211 320.48211 122656.72 122656.72 -205.89946 -205.89946 Loop time of 17.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 5.077 ns/day, 4.727 hours/ns, 58.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 98.66 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.15 Comm | 0.046157 | 0.046157 | 0.046157 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13869 | 0.13869 | 0.13869 | 0.0 | 0.81 Other | | 0.01665 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222 ave 8222 max 8222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940364 ave 940364 max 940364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940364 Ave neighs/atom = 235.091 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7813.5238 -7813.5238 -7938.3716 -7938.3716 241.52658 241.52658 122105.22 122105.22 -101.23658 -101.23658 3000 -7798.686 -7798.686 -7932.8552 -7932.8552 259.55943 259.55943 122220.6 122220.6 -211.9287 -211.9287 Loop time of 16.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 5.211 ns/day, 4.605 hours/ns, 60.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.381 | 16.381 | 16.381 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044539 | 0.044539 | 0.044539 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.83 Other | | 0.01619 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944280 ave 944280 max 944280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944280 Ave neighs/atom = 236.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7798.686 -7798.686 -7932.8552 -7932.8552 259.55943 259.55943 122220.6 122220.6 -211.9287 -211.9287 4000 -7803.8399 -7803.8399 -7933.5621 -7933.5621 250.95641 250.95641 122181.89 122181.89 -132.50722 -132.50722 Loop time of 16.1185 on 1 procs for 1000 steps with 4000 atoms Performance: 5.360 ns/day, 4.477 hours/ns, 62.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.84 Other | | 0.01575 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8209 ave 8209 max 8209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943006 ave 943006 max 943006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943006 Ave neighs/atom = 235.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7803.8399 -7803.8399 -7933.5621 -7933.5621 250.95641 250.95641 122181.89 122181.89 -132.50722 -132.50722 5000 -7801.2457 -7801.2457 -7934.4965 -7934.4965 257.78275 257.78275 122130.55 122130.55 41.0884 41.0884 Loop time of 16.5531 on 1 procs for 1000 steps with 4000 atoms Performance: 5.220 ns/day, 4.598 hours/ns, 60.412 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 | 16.354 | 16.354 | 16.354 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04437 | 0.04437 | 0.04437 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13856 | 0.13856 | 0.13856 | 0.0 | 0.84 Other | | 0.0164 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943290 ave 943290 max 943290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943290 Ave neighs/atom = 235.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.627854983416, Press = 76.1301032615018 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7801.2457 -7801.2457 -7934.4965 -7934.4965 257.78275 257.78275 122130.55 122130.55 41.0884 41.0884 6000 -7805.6978 -7805.6978 -7934.2116 -7934.2116 248.61863 248.61863 122075.97 122075.97 175.22739 175.22739 Loop time of 16.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.491 | 16.491 | 16.491 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.85 Other | | 0.01639 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944040 ave 944040 max 944040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944040 Ave neighs/atom = 236.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90548330033, Press = 12.8702937048217 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7805.6978 -7805.6978 -7934.2116 -7934.2116 248.61863 248.61863 122075.97 122075.97 175.22739 175.22739 7000 -7806.5301 -7806.5301 -7934.4793 -7934.4793 247.52635 247.52635 122247.16 122247.16 -426.76251 -426.76251 Loop time of 15.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 5.400 ns/day, 4.444 hours/ns, 62.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.801 | 15.801 | 15.801 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.87 Other | | 0.01581 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 FullNghs: 943724 ave 943724 max 943724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943724 Ave neighs/atom = 235.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510424522719, Press = 0.665297744803106 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7763.2098 -7763.2098 -7913.0763 -7913.0763 289.92673 289.92673 122383.3 122383.3 23.123791 23.123791 8000 -7760.7703 -7760.7703 -7914.2415 -7914.2415 296.90038 296.90038 122325.06 122325.06 224.51616 224.51616 Loop time of 16.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 5.256 ns/day, 4.566 hours/ns, 60.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14031 | 0.14031 | 0.14031 | 0.0 | 0.85 Other | | 0.01576 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941774 ave 941774 max 941774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941774 Ave neighs/atom = 235.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271253405514, Press = -3.45798611928608 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7760.7703 -7760.7703 -7914.2415 -7914.2415 296.90038 296.90038 122325.06 122325.06 224.51616 224.51616 9000 -7765.8618 -7765.8618 -7914.7207 -7914.7207 287.97773 287.97773 122565.61 122565.61 -653.81984 -653.81984 Loop time of 15.3615 on 1 procs for 1000 steps with 4000 atoms Performance: 5.624 ns/day, 4.267 hours/ns, 65.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041469 | 0.041469 | 0.041469 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.87 Other | | 0.01446 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942306 ave 942306 max 942306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942306 Ave neighs/atom = 235.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090487661149, Press = -2.78879965096393 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7765.8618 -7765.8618 -7914.7207 -7914.7207 287.97773 287.97773 122565.61 122565.61 -653.81984 -653.81984 10000 -7756.1346 -7756.1346 -7907.1309 -7907.1309 292.11262 292.11262 122576.11 122576.11 -416.901 -416.901 Loop time of 16.073 on 1 procs for 1000 steps with 4000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.877 | 15.877 | 15.877 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.86 Other | | 0.01525 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940160 ave 940160 max 940160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940160 Ave neighs/atom = 235.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136079396092, Press = 1.76287387839693 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7756.1346 -7756.1346 -7907.1309 -7907.1309 292.11262 292.11262 122576.11 122576.11 -416.901 -416.901 11000 -7760.902 -7760.902 -7911.5024 -7911.5024 291.34677 291.34677 122468.31 122468.31 -184.38002 -184.38002 Loop time of 15.3383 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.261 hours/ns, 65.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.149 | 15.149 | 15.149 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04107 | 0.04107 | 0.04107 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.87 Other | | 0.0142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940168 ave 940168 max 940168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940168 Ave neighs/atom = 235.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.162157698232, Press = 2.04561613162214 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7760.902 -7760.902 -7911.5024 -7911.5024 291.34677 291.34677 122468.31 122468.31 -184.38002 -184.38002 12000 -7758.955 -7758.955 -7909.7477 -7909.7477 291.71856 291.71856 122431.96 122431.96 -0.057350501 -0.057350501 Loop time of 15.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.855 | 14.855 | 14.855 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.88 Other | | 0.01417 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941024 ave 941024 max 941024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941024 Ave neighs/atom = 235.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058431488217, Press = 1.85206774450145 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7758.955 -7758.955 -7909.7477 -7909.7477 291.71856 291.71856 122431.96 122431.96 -0.057350501 -0.057350501 13000 -7757.4168 -7757.4168 -7913.5228 -7913.5228 301.99756 301.99756 122369.92 122369.92 140.67289 140.67289 Loop time of 15.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.660 ns/day, 4.241 hours/ns, 65.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.88 Other | | 0.01433 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941380 ave 941380 max 941380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941380 Ave neighs/atom = 235.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268667104183, Press = 0.507547350170301 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7757.4168 -7757.4168 -7913.5228 -7913.5228 301.99756 301.99756 122369.92 122369.92 140.67289 140.67289 14000 -7762.0131 -7762.0131 -7914.7702 -7914.7702 295.519 295.519 122369.21 122369.21 52.398786 52.398786 Loop time of 14.9933 on 1 procs for 1000 steps with 4000 atoms Performance: 5.763 ns/day, 4.165 hours/ns, 66.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040472 | 0.040472 | 0.040472 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.88 Other | | 0.01391 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217 ave 8217 max 8217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942042 ave 942042 max 942042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942042 Ave neighs/atom = 235.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395578366002, Press = -0.131839161781355 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7762.0131 -7762.0131 -7914.7702 -7914.7702 295.519 295.519 122369.21 122369.21 52.398786 52.398786 15000 -7758.8874 -7758.8874 -7912.301 -7912.301 296.78904 296.78904 122586.03 122586.03 -586.6781 -586.6781 Loop time of 14.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039518 | 0.039518 | 0.039518 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.89 Other | | 0.01348 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8218 ave 8218 max 8218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941688 ave 941688 max 941688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941688 Ave neighs/atom = 235.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371440262675, Press = -0.717737615578169 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7758.8874 -7758.8874 -7912.301 -7912.301 296.78904 296.78904 122586.03 122586.03 -586.6781 -586.6781 16000 -7766.4657 -7766.4657 -7915.2801 -7915.2801 287.89159 287.89159 122491.23 122491.23 -406.58283 -406.58283 Loop time of 14.3937 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.89 Other | | 0.0133 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 235.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304498340905, Press = 1.1528674932047 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7766.4657 -7766.4657 -7915.2801 -7915.2801 287.89159 287.89159 122491.23 122491.23 -406.58283 -406.58283 17000 -7761.3951 -7761.3951 -7909.9543 -7909.9543 287.39788 287.39788 122418.88 122418.88 14.100163 14.100163 Loop time of 14.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 6.046 ns/day, 3.970 hours/ns, 69.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1277 | 0.1277 | 0.1277 | 0.0 | 0.89 Other | | 0.01306 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940810 ave 940810 max 940810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940810 Ave neighs/atom = 235.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187058611779, Press = 1.79961354058164 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7761.3951 -7761.3951 -7909.9543 -7909.9543 287.39788 287.39788 122418.88 122418.88 14.100163 14.100163 18000 -7757.7862 -7757.7862 -7911.1297 -7911.1297 296.65333 296.65333 122451.9 122451.9 -90.589357 -90.589357 Loop time of 14.5372 on 1 procs for 1000 steps with 4000 atoms Performance: 5.943 ns/day, 4.038 hours/ns, 68.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039674 | 0.039674 | 0.039674 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.89 Other | | 0.01348 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8214 ave 8214 max 8214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941502 ave 941502 max 941502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941502 Ave neighs/atom = 235.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235038636799, Press = 1.42176062355739 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7757.7862 -7757.7862 -7911.1297 -7911.1297 296.65333 296.65333 122451.9 122451.9 -90.589357 -90.589357 19000 -7763.6035 -7763.6035 -7913.8602 -7913.8602 290.68178 290.68178 122304.11 122304.11 291.4282 291.4282 Loop time of 14.3852 on 1 procs for 1000 steps with 4000 atoms Performance: 6.006 ns/day, 3.996 hours/ns, 69.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.202 | 14.202 | 14.202 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039691 | 0.039691 | 0.039691 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.90 Other | | 0.01363 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941248 ave 941248 max 941248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941248 Ave neighs/atom = 235.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308029582659, Press = 2.45323954392185 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7763.6035 -7763.6035 -7913.8602 -7913.8602 290.68178 290.68178 122304.11 122304.11 291.4282 291.4282 20000 -7764.7547 -7764.7547 -7915.0678 -7915.0678 290.79095 290.79095 122219.74 122219.74 540.93748 540.93748 Loop time of 14.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.235 | 14.235 | 14.235 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039898 | 0.039898 | 0.039898 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.90 Other | | 0.01374 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220 ave 8220 max 8220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942562 ave 942562 max 942562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942562 Ave neighs/atom = 235.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.226272314172, Press = 0.765729258251856 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7764.7547 -7764.7547 -7915.0678 -7915.0678 290.79095 290.79095 122219.74 122219.74 540.93748 540.93748 21000 -7765.0252 -7765.0252 -7915.9265 -7915.9265 291.92879 291.92879 122247.29 122247.29 421.78998 421.78998 Loop time of 14.4917 on 1 procs for 1000 steps with 4000 atoms Performance: 5.962 ns/day, 4.025 hours/ns, 69.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.309 | 14.309 | 14.309 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039802 | 0.039802 | 0.039802 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.90 Other | | 0.01357 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943270 ave 943270 max 943270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943270 Ave neighs/atom = 235.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188659314456, Press = 0.239390864794685 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7765.0252 -7765.0252 -7915.9265 -7915.9265 291.92879 291.92879 122247.29 122247.29 421.78998 421.78998 22000 -7758.5247 -7758.5247 -7909.7073 -7909.7073 292.47302 292.47302 122395.28 122395.28 126.72362 126.72362 Loop time of 14.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.228 | 14.228 | 14.228 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.89 Other | | 0.01344 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8212 ave 8212 max 8212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942850 ave 942850 max 942850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942850 Ave neighs/atom = 235.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206610419936, Press = 0.777633769112232 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7758.5247 -7758.5247 -7909.7073 -7909.7073 292.47302 292.47302 122395.28 122395.28 126.72362 126.72362 23000 -7759.4089 -7759.4089 -7912.8173 -7912.8173 296.77907 296.77907 122268.63 122268.63 468.87748 468.87748 Loop time of 14.1688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.098 ns/day, 3.936 hours/ns, 70.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.99 | 13.99 | 13.99 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.90 Other | | 0.01309 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941626 ave 941626 max 941626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941626 Ave neighs/atom = 235.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223673684354, Press = 0.480591564005578 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7759.4089 -7759.4089 -7912.8173 -7912.8173 296.77907 296.77907 122268.63 122268.63 468.87748 468.87748 24000 -7757.9604 -7757.9604 -7911.3566 -7911.3566 296.75535 296.75535 122149.94 122149.94 924.09959 924.09959 Loop time of 14.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.669 | 14.669 | 14.669 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13116 | 0.13116 | 0.13116 | 0.0 | 0.88 Other | | 0.01378 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8212 ave 8212 max 8212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942734 ave 942734 max 942734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942734 Ave neighs/atom = 235.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.343398647342, Press = -0.614983386431432 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7757.9604 -7757.9604 -7911.3566 -7911.3566 296.75535 296.75535 122149.94 122149.94 924.09959 924.09959 25000 -7764.8247 -7764.8247 -7911.7879 -7911.7879 284.31026 284.31026 122376.43 122376.43 72.977751 72.977751 Loop time of 14.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.90 Other | | 0.01309 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943972 ave 943972 max 943972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943972 Ave neighs/atom = 235.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.290895230494, Press = -0.726279661803402 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7764.8247 -7764.8247 -7911.7879 -7911.7879 284.31026 284.31026 122376.43 122376.43 72.977751 72.977751 26000 -7762.0244 -7762.0244 -7913.4954 -7913.4954 293.03091 293.03091 122458.99 122458.99 -230.60919 -230.60919 Loop time of 14.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.13 | 14.13 | 14.13 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.90 Other | | 0.01324 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941710 ave 941710 max 941710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941710 Ave neighs/atom = 235.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252485851391, Press = 0.224973169058626 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7762.0244 -7762.0244 -7913.4954 -7913.4954 293.03091 293.03091 122458.99 122458.99 -230.60919 -230.60919 27000 -7761.7449 -7761.7449 -7910.0829 -7910.0829 286.96978 286.96978 122505.7 122505.7 -290.63534 -290.63534 Loop time of 14.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 6.069 ns/day, 3.955 hours/ns, 70.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.90 Other | | 0.01327 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941294 ave 941294 max 941294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941294 Ave neighs/atom = 235.323 Neighbor list builds = 0 Dangerous builds = 0 122410.782727343 LAMMPS calculation completed