LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.43201 5.43201 5.43201 Created orthogonal box = (0 0 0) to (54.3201 54.3201 54.3201) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.010778 secs Reading potential file ./SM_578912636995_000-files/b'SiC.tersoff.zbl' with DATE: 2009-04-15 Initial system volume: 160280.44554653 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36692.299 -36692.299 -37036.76 -37036.76 333.15 333.15 160280.45 160280.45 2295.5056 2295.5056 1000 -36317.04 -36317.04 -36662.713 -36662.713 334.32206 334.32206 161401.14 161401.14 -381.07962 -381.07962 Loop time of 62.5258 on 1 procs for 1000 steps with 8000 atoms Performance: 1.382 ns/day, 17.368 hours/ns, 15.993 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.611 | 61.611 | 61.611 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07177 | 0.07177 | 0.07177 | 0.0 | 0.11 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.73794 | 0.73794 | 0.73794 | 0.0 | 1.18 Other | | 0.1049 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36317.04 -36317.04 -36662.713 -36662.713 334.32206 334.32206 161401.14 161401.14 -381.07962 -381.07962 2000 -36352.275 -36352.275 -36694.418 -36694.418 330.9075 330.9075 161268.17 161268.17 190.39602 190.39602 Loop time of 63.2679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.509 | 62.509 | 62.509 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.60178 | 0.60178 | 0.60178 | 0.0 | 0.95 Other | | 0.09491 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neineighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36517.187 -36517.187 -36777.115 -36777.115 251.39262 251.39262 160956.49 160956.49 644.40426 644.40426 3000 -36505.344 -36505.344 -36770.516 -36770.516 256.46425 256.46425 161121.37 161121.37 -508.12124 -508.12124 Loop time of 63.1279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.536 hours/ns, 15.841 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.34 | 62.34 | 62.34 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.16 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.60181 | 0.60181 | 0.60181 | 0.0 | 0.95 Other | | 0.08353 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36505.344 -36505.344 -36770.516 -36770.516 256.46425 256.46425 161121.37 161121.37 -508.12124 -508.12124 4000 -36509.963 -36509.963 -36767.963 -36767.963 249.52798 249.52798 161052.53 161052.53 -29.646607 -29.646607 Loop time of 63.3135 on 1 procs for 1000 steps with 8000 atoms Performance: 1.365 ns/day, 17.587 hours/ns, 15.794 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.611 | 62.611 | 62.611 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.56543 | 0.56543 | 0.56543 | 0.0 | 0.89 Other | | 0.0747 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36509.963 -36509.963 -36767.963 -36767.963 249.52798 249.52798 161052.53 161052.53 -29.646607 -29.646607 5000 -36510.951 -36510.951 -36779.283 -36779.283 259.52041 259.52041 161056.66 161056.66 32.460259 32.460259 Loop time of 63.1697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.368 ns/day, 17.547 hours/ns, 15.830 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.553 | 62.553 | 62.553 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062521 | 0.062521 | 0.062521 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52004 | 0.52004 | 0.52004 | 0.0 | 0.82 Other | | 0.03398 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.876112095963, Press = -208.198287471246 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36510.951 -36510.951 -36779.283 -36779.283 259.52041 259.52041 161056.66 161056.66 32.460259 32.460259 6000 -36506.275 -36506.275 -36768.507 -36768.507 253.62191 253.62191 161054.63 161054.63 5.0566525 5.0566525 Loop time of 63.3349 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.61 | 62.61 | 62.61 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093908 | 0.093908 | 0.093908 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.58599 | 0.58599 | 0.58599 | 0.0 | 0.93 Other | | 0.04466 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.737391945293, Press = 13.1549702091209 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36506.275 -36506.275 -36768.507 -36768.507 253.62191 253.62191 161054.63 161054.63 5.0566525 5.0566525 7000 -36513.413 -36513.413 -36777.026 -36777.026 254.95607 254.95607 161092.57 161092.57 -321.32772 -321.32772 Loop time of 63.3679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.363 ns/day, 17.602 hours/ns, 15.781 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.536 | 62.536 | 62.536 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.56718 | 0.56718 | 0.56718 | 0.0 | 0.90 Other | | 0.1101 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 e 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045296571998, Press = 12.5208861592139 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36430.359 -36430.359 -36726.309 -36726.309 286.23129 286.23129 161127 161127 149.12303 149.12303 8000 -36422.14 -36422.14 -36716.106 -36716.106 284.31272 284.31272 161155.38 161155.38 143.95465 143.95465 Loop time of 62.6105 on 1 procs for 1000 steps with 8000 atoms Performance: 1.380 ns/day, 17.392 hours/ns, 15.972 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.641 | 61.641 | 61.641 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062962 | 0.062962 | 0.062962 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.83076 | 0.83076 | 0.83076 | 0.0 | 1.33 Other | | 0.07568 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09941251373, Press = 7.08879301633306 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36422.14 -36422.14 -36716.106 -36716.106 284.31272 284.31272 161155.38 161155.38 143.95465 143.95465 9000 -36430.313 -36430.313 -36718.135 -36718.135 278.37084 278.37084 161133.12 161133.12 170.21746 170.21746 Loop time of 62.9568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.286 | 62.286 | 62.286 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084396 | 0.084396 | 0.084396 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53082 | 0.53082 | 0.53082 | 0.0 | 0.84 Other | | 0.05596 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053439226844, Press = 2.73327382941214 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36430.313 -36430.313 -36718.135 -36718.135 278.37084 278.37084 161133.12 161133.12 170.21746 170.21746 10000 -36423.765 -36423.765 -36734.142 -36681.897 330.95926 330.95926 161255.58 161255.58 292.78682 292.78682 Loop time of 61.7067 on 1 procs for 1000 steps with 8000 atoms Performance: 1.400 ns/day, 17.141 hours/ns, 16.206 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.9 | 60.9 | 60.9 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 0.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.67414 | 0.67414 | 0.67414 | 0.0 | 1.09 Other | | 0.07501 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129344934457, Press = 0.864107888067518 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36339.701 -36339.701 -36681.897 -36681.897 330.95926 330.95926 161255.58 161255.58 292.78682 292.78682 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16493 334.16493 161302.67 161302.67 66.047443 66.047443 Loop time of 58.9274 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.369 hours/ns, 16.970 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.173 | 58.173 | 58.173 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.59788 | 0.59788 | 0.59788 | 0.0 | 1.01 Other | | 0.05483 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175558391337, Press = -5.21737547800394 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16493 334.16493 161302.67 161302.67 66.047443 66.047443 12000 -36340.386 -36340.386 -36688.31 -36688.31 336.49866 336.49866 161388.21 161388.21 -530.21247 -530.21247 Loop time of 57.7614 on 1 procs for 1000 steps with 8000 atoms Performance: 1.496 ns/day, 16.045 hours/ns, 17.313 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.08 | 57.08 | 57.08 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083905 | 0.083905 | 0.083905 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.56173 | 0.56173 | 0.56173 | 0.0 | 0.97 Other | | 0.03601 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411227244767, Press = -0.285881258505854 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36340.386 -36340.386 -36688.31 -36688.31 336.49866 336.49866 161388.21 161388.21 -530.21247 -530.21247 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70865 328.70865 161113.62 161113.62 1172.9429 1172.9429 Loop time of 54.4692 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.786 | 53.786 | 53.786 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60315 | 0.60315 | 0.60315 | 0.0 | 1.11 Other | | 0.03563 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335690179941, Press = 1.39325157878541 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70865 328.70865 161113.62 161113.62 1172.9429 1172.9429 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95668 332.95668 161328.26 161328.26 -104.70187 -104.70187 Loop time of 56.228 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.619 hours/ns, 17.785 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.605 | 55.605 | 55.605 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06399 | 0.06399 | 0.06399 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48194 | 0.48194 | 0.48194 | 0.0 | 0.86 Other | | 0.07682 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384657978711, Press = -4.80346495324815 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_m_T_metal Volume v_V_metal Press v_P_metal 14000 -36516.353 -36516.353 -36780.068 -36780.068 255.05576 255.05576 161119.15 161119.15 -399.67925 -399.67925 15000 -36507.708 -36507.708 -36772.51 -36772.51 256.1066 256.1066 161014.33 161014.33 357.67848 357.67848 Loop time of 56.6929 on 1 procs for 1000 steps with 8000 atoms Performance: 1.524 ns/day, 15.748 hours/ns, 17.639 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.81 | 55.81 | 55.81 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16469 | 0.16469 | 0.16469 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66212 | 0.66212 | 0.66212 | 0.0 | 1.17 Other | | 0.05618 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149117141624, Press = -0.553015446035957 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36507.708 -36507.708 -36772.51 -36772.51 256.1066 256.1066 161014.33 161014.33 357.67848 357.67848 16000 -36508.465 -36508.465 -36768.52 -36768.52 251.5152 251.5152 161054.17 161054.17 18.1173 18.1173 Loop time of 59.8384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.444 ns/day, 16.622 hours/ns, 16.712 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.166 | 59.166 | 59.166 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064365 | 0.064365 | 0.064365 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55263 | 0.55263 | 0.55263 | 0.0 | 0.92 Other | | 0.05562 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089652405038, Press = -0.606115298557528 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36508.465 -36508.465 -36768.52 -36768.52 251.5152 251.5152 161054.17 161054.17 18.1173 18.1173 17000 -36510.632 -36510.632 -36771.671 -36771.671 252.46771 252.46771 161091.96 161091.96 -284.86399 -284.86399 Loop time of 53.3694 on 1 procs for 1000 steps with 8000 atoms Performance: 1.619 ns/day, 14.825 hours/ns, 18.737 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.637 | 52.637 | 52.637 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085606 | 0.085606 | 0.085606 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6103 | 0.6103 | 0.6103 | 0.0 | 1.14 Other | | 0.0367 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202857082881, Press = -0.244219133364786 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36510.632 -36510.632 -36771.671 -36771.671 252.46771 252.46771 161091.96 161091.96 -284.86399 -284.86399 18000 -36504.199 -36504.199 -36764.521 -36764.521 251.77426 251.77426 161026.83 161026.83 158.1853 158.1853 Loop time of 51.572 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.326 hours/ns, 19.390 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.945 | 50.945 | 50.945 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066008 | 0.066008 | 0.066008 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.52432 | 0.52432 | 0.52432 | 0.0 | 1.02 Other | | 0.03711 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.227336985302, Press = -0.622670480419668 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36504.199 -36504.199 -36764.521 -36764.521 251.77426 251.77426 161026.83 161026.83 158.1853 158.1853 19000 -36512.146 -36512.146 -36775.538 -36775.538 254.7433 254.7433 161098.96 161098.96 -181.68014 -181.68014 Loop time of 48.4174 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.449 hours/ns, 20.654 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.804 | 47.804 | 47.804 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046237 | 0.046237 | 0.046237 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48873 | 0.48873 | 0.48873 | 0.0 | 1.01 Other | | 0.07797 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.234664380386, Press = 0.454719942368586 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36512.146 -36512.146 -36775.538 -36775.538 254.7433 254.7433 161098.96 161098.96 -181.68014 -181.68014 20000 -36513.686 -36513.686 -36777.67 -36777.67 255.31549 255.31549 160988.19 160988.19 330.70927 330.70927 Loop time of 54.1321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.037 hours/ns, 18.473 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.428 | 53.428 | 53.428 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085142 | 0.085142 | 0.085142 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52256 | 0.52256 | 0.52256 | 0.0 | 0.97 Other | | 0.09672 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218592270386, Press = -1.43419760290794 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36513.686 -36513.686 -36777.67 -36777.67 255.31549 255.31549 160988.19 160988.19 330.70927 330.70927 21000 -36508.016 -36508.016 -36767.177 -36767.177 250.65102 250.65102 161130.76 161130.76 -454.33319 -454.33319 Loop time of 50.0744 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.970 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.403 | 49.403 | 49.403 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066577 | 0.066577 | 0.066577 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56745 | 0.56745 | 0.56745 | 0.0 | 1.13 Other | | 0.03742 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.126929155611, Press = 0.545800444602114 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36508.016 -36508.016 -36767.177 -36767.177 250.65102 250.65102 161130.76 161130.76 -454.33319 -454.33319 22000 -36515.184 -36515.184 -36772.634 -36772.634 248.99628 248.99628 161007.44 161007.44 361.82411 361.82411 Loop time of 46.4121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.862 ns/day, 12.892 hours/ns, 21.546 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMng breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.094 | 50.094 | 50.094 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076326 | 0.076326 | 0.076326 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48537 | 0.48537 | 0.48537 | 0.0 | 0.96 Other | | 0.03675 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154328199549, Press = 0.829364339933241 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36422.988 -36422.988 -36722.614 -36722.614 289.78742 289.78742 161147.88 161147.88 164.49062 164.49062 23000 -36418.1 -36418.1 -36722.303 -36722.303 294.21303 294.21303 161129.24 161129.24 343.64987 343.64987 Loop time of 46.7085 on 1 procs for 1000 steps with 8000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.2 | 46.2 | 46.2 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086313 | 0.086313 | 0.086313 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 0.82 Other | | 0.03795 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149442197939, Press = 0.680544751572016 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.1 -36418.1 -36722.303 -36722.303 294.21303 294.21303 161129.24 161129.24 343.64987 343.64987 24000 -36427.207 -36427.207 -36725.779 -36725.779 288.76737 288.76737 161135.88 161135.88 130.14046 130.14046 Loop time of 44.394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.946 ns/day, 12.332 hours/ns, 22.526 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.781 | 43.781 | 43.781 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066617 | 0.066617 | 0.066617 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48807 | 0.48807 | 0.48807 | 0.0 | 1.10 Other | | 0.05821 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207955338663, Press = 0.445062448929967 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36427.207 -36427.207 -36725.779 -36725.779 288.76737 288.76737 161135.88 161135.88 130.14046 130.14046 25000 -36424.887 -36424.887 -36725.332 -36725.332 290.5789 290.5789 161108.83 161108.83 335.49096 335.49096 Loop time of 42.9845 on 1 procs for 1000 steps with 8000 atoms Performance: 2.010 ns/day, 11.940 hours/ns, 23.264 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.388 | 42.388 | 42.388 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06706 | 0.06706 | 0.06706 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.47173 | 0.47173 | 0.47173 | 0.0 | 1.10 Other | | 0.05758 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241814383473, Press = 0.386326154944578 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36424.887 -36424.887 -36725.332 -36725.332 290.5789 290.5789 161108.83 161108.83 335.49096 335.49096 26000 -36427.902 -36427.902 -36727.17 -36727.17 289.44019 289.44019 161143.02 161143.02 243.7284 243.7284 Loop time of 45.6891 on 1 procs for 1000 steps with 8000 atoms Performance: 1.891 ns/day, 12.691 hours/ns, 21.887 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.031 | 45.031 | 45.031 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087492 | 0.087492 | 0.087492 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5123 | 0.5123 | 0.5123 | 0.0 | 1.12 Other | | 0.0587 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187388184016, Press = 0.677580711610045 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36427.902 -36427.902 -36727.17 -36727.17 289.44019 289.44019 161143.02 161143.02 243.7284 243.7284 27000 -36425.023 -36425.023 -36732.882 -36732.882 297.74945 297.74945 161133.27 161133.27 265.04961 265.04961 Loop time of 46.4531 on 1 procs for 1000 steps with 8000 atoms Performance: 1.860 ns/day, 12.904 hours/ns, 21.527 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.919 | 45.919 | 45.919 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067461 | 0.067461 | 0.067461 | 0.0 | 0.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.4087 | 0.4087 | 0.4087 | 0.0 | 0.88 Other | | 0.05773 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170463773268, Press = 1.08143613540222 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36425.023 -36425.023 -36732.882 -36732.882 297.74945 297.74945 161133.27 161133.27 265.04961 265.04961 28000 -36429.44 -36429.44 -36731.457 -36731.457 292.09938 292.09938 161163.13 161163.13 104.43719 104.43719 Loop time of 45.3132 on 1 procs for 1000 steps with 8000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.761 | 44.761 | 44.761 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44651 | 0.44651 | 0.44651 | 0.0 | 0.99 Other | | 0.05844 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.117815075138, Press = 1.44405973418735 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36429.44 -36429.44 -36731.457 -36731.457 292.09938 292.09938 161163.13 161163.13 104.43719 104.43719 29000 -36425.963 -36425.963 -36728.446 -36728.446 292.55085 292.55085 161204.14 161204.14 -84.571606 -84.571606 Loop time of 44.9424 on 1 procs for 1000 steps with 8000 atoms Performance: 1.922 ns/day, 12.484 hours/ns, 22.251 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.324 | 44.324 | 44.324 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067542 | 0.067542 | 0.067542 | 0.0 | 0.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4723 | 0.4723 | 0.4723 | 0.0 | 1.05 Other | | 0.07813 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109827121936, Press = 1.04396525666812 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36425.963 -36425.963 -36728.446 -36728.446 292.55085 292.55085 161204.14 161204.14 -84.571606 -84.571606 30000 -36432.904 -36432.904 -36735.076 -36735.076 292.24994 292.24994 161236.98 161236.98 -370.68059 -370.68059 Loop time of 45.4931 on 1 procs for 1000 steps with 8000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.901 | 44.901 | 44.901 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046623 | 0.046623 | 0.046623 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48701 | 0.48701 | 0.48701 | 0.0 | 1.07 Other | | 0.05794 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053570360609, Press = 0.797754801035256 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36432.904 -36432.904 -36735.076 -36735.076 292.24994 292.24994 161236.98 161236.98 -370.68059 -370.68059 31000 -36426.039 -36426.039 -36727.845 -36727.845 291.89508 291.89508 161222.04 161222.04 -252.29832 -252.29832 Loop time of 44.1311 on 1 procs for 1000 steps with 8000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.660 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.56 | 43.56 | 43.56 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42648 | 0.42648 | 0.42648 | 0.0 | 0.97 Other | | 0.03766 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.043392932561, Press = 0.472407156502272 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36426.039 -36426.039 -36727.845 -36727.845 291.89508 291.89508 161222.04 161222.04 -252.29832 -252.29832 32000 -36429.025 -36429.025 -36730.941 -36730.941 292.00151 292.00151 161250.24 161250.24 -364.789 -364.789 Loop time of 43.0422 on 1 procs for 1000 steps with 8000 atoms Performance: 2.007 ns/day, 11.956 hours/ns, 23.233 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.55 | 42.55 | 42.55 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36704 | 0.36704 | 0.36704 | 0.0 | 0.85 Other | | 0.05817 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01525076708, Press = 0.437259651244149 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36429.025 -36429.025 -36730.941 -36730.941 292.00151 292.00151 161250.24 161250.24 -364.789 -364.789 33000 -36428.035 -36428.035 -36734.407 -36734.407 296.31134 296.31134 161274.78 161274.78 -605.00424 -605.00424 Loop time of 51.295 on 1 procs for 1000 steps with 8000 atoms Performance: 1.684 ns/day, 14.249 hours/ns, 19.495 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.575 | 50.575 | 50.575 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5458 | 0.5458 | 0.5458 | 0.0 | 1.06 Other | | 0.06775 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005511480954, Press = 0.268793217100869 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36428.035 -36428.035 -36734.407 -36734.407 296.31134 296.31134 161274.78 161274.78 -605.00424 -605.00424 34000 -36425.573 -36425.573 -36725.829 -36725.829 290.39674 290.39674 161314.72 161314.72 -867.91994 -867.91994 Loop time of 51.5716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.325 hours/ns, 19.390 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.884 | 50.884 | 50.884 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085877 | 0.085877 | 0.085877 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54455 | 0.54455 | 0.54455 | 0.0 | 1.06 Other | | 0.05719 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95550819884, Press = 0.234076519006909 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36425.573 -36425.573 -36725.829 -36725.829 290.39674 290.39674 161314.72 161314.72 -867.91994 -867.91994 35000 -36425.058 -36425.058 -36728.192 -36728.192 293.17968 293.17968 161297.83 161297.83 -827.41166 -827.41166 Loop time of 51.1339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.204 hours/ns, 19.557 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.495 | 50.495 | 50.495 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50202 | 0.50202 | 0.50202 | 0.0 | 0.98 Other | | 0.09159 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 161178.945155216 LAMMPS calculation completed