LAMMPS (23 Jun 2017) using 1 OpenMP thread(s) per MPI task units lj atom_style ellipsoid boundary p p f read_data Data_wall orthogonal box = (0 0 0) to (60 60 60) 1 by 2 by 2 MPI processor grid reading atoms ... 1 atoms 1 ellipsoids reading velocities ... 1 velocities #------------------------------------# pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# timestep 0.0002 #------------------------------------# compute temp all temp/asphere thermo_modify temp temp fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10 #^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^# thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1] WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) fix NVE all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# thermo 500 #dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk run 40000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.3 ghost atom cutoff = 1.3 binsize = 0.65, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair resquared, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.128 | 5.41 | 5.753 Mbytes Step Temp Press TotEng f_EES_substrate f_EES_substrate[1] 0 0 0.00054301475 0 0 0 500 0 0.00054301501 0 -0.002011167 -0.00089853601 1000 0 0.0005430153 0 -0.0021039425 -0.00095953758 1500 0 0.00054301561 0 -0.0022030914 -0.0010262478 2000 0 0.00054301593 0 -0.002309218 -0.0010993652 2500 0 0.00054301628 0 -0.0024230015 -0.0011796956 3000 0 0.00054301666 0 -0.0025452078 -0.0012681725 3500 0 0.00054301707 0 -0.0026767034 -0.0013658817 4000 0 0.00054301751 0 -0.0028184722 -0.0014740918 4500 0 0.00054301798 0 -0.0029716352 -0.0015942917 5000 0 0.00054301849 0 -0.0031374752 -0.0017282378 5500 0 0.00054301905 0 -0.0033174662 -0.0018780129 6000 0 0.00054301965 0 -0.0035133093 -0.0020461007 6500 0 0.00054302031 0 -0.0037269778 -0.0022354811 7000 0 0.00054302103 0 -0.0039607721 -0.0024497521 7500 0 0.00054302182 0 -0.0042173892 -0.0026932881 8000 0 0.0005430227 0 -0.0045000102 -0.0029714471 8500 0 0.00054302366 0 -0.0048124114 -0.003290844 9000 0 0.00054302473 0 -0.0051591071 -0.0036597154 9500 0 0.00054302592 0 -0.0055455349 -0.0040884113 10000 0 0.00054302726 0 -0.0059782985 -0.0045900652 10500 0 0.00054302876 0 -0.0064654891 -0.0051815166 11000 0 0.00054303046 0 -0.0070171161 -0.0058845936 11500 0 0.0005430324 0 -0.0076456899 -0.0067279075 12000 0 0.00054303463 0 -0.0083670175 -0.0077493697 12500 0 0.00054303721 0 -0.0092012967 -0.0089996821 13000 0 0.00054304021 0 -0.010174616 -0.010546991 13500 0 0.00054304375 0 -0.011320967 -0.012482357 14000 0 0.00054304796 0 -0.012684757 -0.01492338 14500 0 0.00054305301 0 -0.014323176 -0.01800425 15000 0 0.00054305913 0 -0.016305242 -0.021804766 15500 0 0.0005430665 0 -0.018693849 -0.026019991 16000 0 0.00054307501 0 -0.021450982 -0.028460977 16500 0 0.0005430828 0 -0.023974925 -0.017549988 17000 0 0.00054307849 0 -0.022577692 0.07296284 17500 0 0.00054298744 0 0.0069237358 0.72962844 18000 0 0.00054212125 0 0.28756839 7.5171061 18500 0 0.00052809177 0 4.8331004 159.56814 19000 0 0.00019717774 0 112.04947 5692.3379 19500 0 0.00051978321 0 7.5250598 262.38764 20000 0 0.00054179603 0 0.39293697 10.289153 20500 0 0.00054296932 0 0.01279406 0.89377639 21000 0 0.00054308425 0 -0.02444466 0.081890707 21500 0 0.0005430907 0 -0.026532401 -0.021386086 22000 0 0.00054308271 0 -0.023944983 -0.032642459 22500 0 0.00054307381 0 -0.02106205 -0.029524272 23000 0 0.00054306612 0 -0.018569361 -0.024753431 23500 0 0.00054305976 0 -0.01650866 -0.020566675 24000 0 0.00054305452 0 -0.014811253 -0.017216347 24500 0 0.00054305017 0 -0.013402896 -0.014581066 25000 0 0.00054304653 0 -0.012222687 -0.01250069 25500 0 0.00054304345 0 -0.011223677 -0.0108418 26000 0 0.00054304081 0 -0.010370111 -0.0095034766 26500 0 0.00054303854 0 -0.0096346546 -0.0084112161 27000 0 0.00054303657 0 -0.0089962072 -0.0075100751 27500 0 0.00054303485 0 -0.0084382935 -0.0067592209 28000 0 0.00054303334 0 -0.0079478992 -0.0061279726 28500 0 0.000543032 0 -0.0075146283 -0.0055930001 29000 0 0.00054303081 0 -0.0071300893 -0.0051363504 29500 0 0.00054302976 0 -0.0067874426 -0.00474405 30000 0 0.00054302881 0 -0.0064810641 -0.0044051051 30500 0 0.00054302796 0 -0.0062062911 -0.0041107799 31000 0 0.0005430272 0 -0.0059592289 -0.0038540677 31500 0 0.00054302651 0 -0.0057366023 -0.0036293011 32000 0 0.00054302589 0 -0.0055356393 -0.0034318592 32500 0 0.00054302533 0 -0.0053539804 -0.0032579475 33000 0 0.00054302482 0 -0.0051896066 -0.0031044289 33500 0 0.00054302436 0 -0.0050407818 -0.0029686945 34000 0 0.00054302395 0 -0.0049060063 -0.002848562 34500 0 0.00054302357 0 -0.0047839795 -0.002742197 35000 0 0.00054302323 0 -0.0046735688 -0.0026480503 35500 0 0.00054302292 0 -0.0045737849 -0.0025648085 36000 0 0.00054302264 0 -0.0044837605 -0.0024913535 36500 0 0.00054302239 0 -0.0044027327 -0.0024267309 37000 0 0.00054302217 0 -0.0043300292 -0.0023701236 37500 0 0.00054302197 0 -0.0042650554 -0.0023208304 38000 0 0.00054302179 0 -0.0042072838 -0.0022782486 38500 0 0.00054302163 0 -0.0041562461 -0.0022418592 39000 0 0.0005430215 0 -0.0041115244 -0.0022112152 39500 0 0.00054302138 0 -0.0040727453 -0.0021859312 40000 0 0.00054302127 0 -0.0040395743 -0.0021656748 Loop time of 0.216115 on 4 procs for 40000 steps with 1 atoms Performance: 3198303.409 tau/day, 185087.003 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020442 | 0.0047204 | 0.012008 | 6.1 | 2.18 Neigh | 0.0069654 | 0.0072649 | 0.0074701 | 0.2 | 3.36 Comm | 0.024762 | 0.039833 | 0.056166 | 7.4 | 18.43 Output | 0.0020285 | 0.0023268 | 0.0026891 | 0.5 | 1.08 Modify | 0.0081856 | 0.013537 | 0.029052 | 7.7 | 6.26 Other | | 0.1484 | | | 68.68 Nlocal: 0.25 ave 1 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 0.25 ave 1 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 33 Dangerous builds = 0 Total wall time: 0:00:00