LAMMPS (31 Mar 2017) # LAMMPS Script for Generation units lj atom_style bond # ---------------------------------- ## READ_DATA # ---------------------------------- read_data ./Rigid_test.data orthogonal box = (-11 -11 -11) to (11 11 11) 2 by 2 by 4 MPI processor grid reading atoms ... 4800 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors # ---------------------------------- ## Variables # ---------------------------------- variable vseed equal 895258 variable ts equal 0.01 variable steps_gen equal 5000000 variable Temp equal 1500000 variable T equal ${Temp}/1000000.0 variable T equal 1500000/1000000.0 # ---------------------------------- ## PAIR INTERACTION # ---------------------------------- pair_style lj/cut 2.5 pair_coeff 1 1 1.000000 1.000000 pair_coeff 1 2 1.500000 0.800000 pair_coeff 2 2 0.500000 0.880000 # ---------------------------------- ## PAIR Modify # ---------------------------------- pair_modify shift yes # ---------------------------------- ## Group IDs (Note the Atom types) # ---------------------------------- group rigidbodies molecule <> 1 1200 4800 atoms in group rigidbodies group rigidA molecule <> 1 960 3840 atoms in group rigidA group rigidB molecule <> 961 1200 960 atoms in group rigidB neigh_modify delay 1 every 1 check yes exclude molecule/intra rigidbodies # ---------------------------------- ## DUMP # ---------------------------------- dump 1 all xyz 1000 ./trajectory_Rigid_test_T${Temp}.xyz dump 1 all xyz 1000 ./trajectory_Rigid_test_T1500000.xyz dump_modify 1 append yes # ---------------------------------- ## Computes # ---------------------------------- compute 1 all com # ---------------------------------- ## THERMO_STYLE # ---------------------------------- thermo_style custom step temp press pe ke etotal ebond eangle epair lx ly lz vol density c_1[1] c_1[2] c_1[3] # ---------------------------------- ## RUN_STYLE # ---------------------------------- run_style verlet # ---------------------------------- ## VELOCITY # ---------------------------------- velocity all create ${T} ${vseed} mom yes rot yes dist gaussian velocity all create 1.5 ${vseed} mom yes rot yes dist gaussian velocity all create 1.5 895258 mom yes rot yes dist gaussian run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.678 | 4.828 | 5.066 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density c_1[1] c_1[2] c_1[3] 0 1.5 -0.52969177 -1.942835 2.2495312 0.30669622 0 0 -1.942835 22 22 22 10648 0.45078888 0.26471453 0.078914023 -0.18379331 Loop time of 4.18574e-05 on 16 procs for 0 steps with 4800 atoms 0.0% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.186e-05 | | |100.00 Nlocal: 300 ave 393 max 216 min Histogram: 1 1 4 1 2 0 4 1 1 1 Nghost: 983.938 ave 1126 max 838 min Histogram: 4 3 1 0 0 0 0 1 2 5 Neighs: 6656.5 ave 10406 max 3225 min Histogram: 1 2 1 3 1 2 2 3 0 1 Total # of neighbors = 106504 Ave neighs/atom = 22.1883 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 velocity all scale ${T} velocity all scale 1.5 # ---------------------------------- ## PRE-RUN # ---------------------------------- fix 1 all rigid/npt molecule temp ${T} ${T} 1 iso 0.1 0.1 10 fix 1 all rigid/npt molecule temp 1.5 ${T} 1 iso 0.1 0.1 10 fix 1 all rigid/npt molecule temp 1.5 1.5 1 iso 0.1 0.1 10 1200 rigid bodies with 4800 atoms timestep 0.005 thermo 1000 run 10000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 6.078 | 6.316 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density c_1[1] c_1[2] c_1[3] 0 1.4957206 0.18804345 -1.942835 1.121323 -0.821512 0 0 -1.942835 22 22 22 10648 0.45078888 0.26471453 0.078914023 -0.18379331 1000 1.6190216 -0.054336715 -2.5260538 1.2137603 -1.3122935 0 0 -2.5260538 21.791109 21.791109 21.791109 10347.561 0.46387742 0.26220106 0.078164731 -0.18204818 2000 1.5317719 -0.064330475 -2.8089724 1.1483502 -1.6606222 0 0 -2.8089724 21.300548 21.300548 21.300548 9664.3431 0.49667111 0.25629839 0.076405089 -0.17794992 3000 1.4658559 -0.072998543 -2.9837249 1.0989339 -1.884791 0 0 -2.9837249 20.691555 20.691555 20.691555 8858.8921 0.54182847 0.2489707 0.074220631 -0.17286225 4000 1.5235552 -0.068758569 -3.1071325 1.1421903 -1.9649422 0 0 -3.1071325 20.03634 20.03634 20.03634 8043.6873 0.59674125 0.24108684 0.071870373 -0.16738842 5000 1.5110367 -0.04778227 -3.1901996 1.1328053 -2.0573943 0 0 -3.1901996 19.376481 19.376481 19.376481 7274.8613 0.65980639 0.2331471 0.069503457 -0.1618758 6000 1.5164942 0.058803871 -3.36638 1.1368968 -2.2294832 0 0 -3.36638 18.758174 18.758174 18.758174 6600.4213 0.72722631 0.22570733 0.067285588 -0.15671031 7000 1.5306384 0.072754544 -3.5157699 1.1475005 -2.3682694 0 0 -3.5157699 18.231938 18.231938 18.231938 6060.3613 0.79203199 0.21937541 0.065397981 -0.15231401 8000 1.5149984 0.32853732 -3.6637273 1.1357753 -2.5279519 0 0 -3.6637273 17.860156 17.860156 17.860156 5697.125 0.84253022 0.21490195 0.064064398 -0.14920805 9000 1.5062392 0.24714161 -3.775582 1.1292087 -2.6463733 0 0 -3.775582 17.699972 17.699972 17.699972 5545.2065 0.86561249 0.21297453 0.063489817 -0.14786984 10000 1.4830056 0.21265381 -3.7295343 1.1117907 -2.6177436 0 0 -3.7295343 17.745731 17.745731 17.745731 5588.3257 0.85893347 0.21352514 0.063653957 -0.14825212 Loop time of 21.0854 on 16 procs for 10000 steps with 4800 atoms Performance: 204881.350 tau/day, 474.262 timesteps/s 68.9% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.9875 | 2.662 | 33.0 | 9.43 Bond | 0.00077701 | 0.00090945 | 0.0011046 | 0.0 | 0.00 Neigh | 0.85895 | 1.2598 | 1.622 | 23.6 | 5.97 Comm | 2.4552 | 3.2959 | 4.4385 | 36.4 | 15.63 Output | 0.019105 | 0.019135 | 0.019231 | 0.0 | 0.09 Modify | 13.663 | 13.87 | 14.198 | 4.5 | 65.78 Other | | 0.6519 | | | 3.09 Nlocal: 300 ave 327 max 274 min Histogram: 1 1 1 2 2 4 2 1 0 2 Nghost: 1486.19 ave 1525 max 1444 min Histogram: 2 0 1 4 1 2 1 0 4 1 Neighs: 11315.4 ave 12952 max 9765 min Histogram: 2 1 0 3 4 3 0 0 1 2 Total # of neighbors = 181046 Ave neighs/atom = 37.7179 Ave special neighs/atom = 0 Neighbor list builds = 1352 Dangerous builds = 0 fix 1 all rigid/npt molecule temp ${T} ${T} 1 iso 0.1 0 10 fix 1 all rigid/npt molecule temp 1.5 ${T} 1 iso 0.1 0 10 fix 1 all rigid/npt molecule temp 1.5 1.5 1 iso 0.1 0 10 1200 rigid bodies with 4800 atoms timestep 0.005 thermo 1000 run 10000 Per MPI rank memory allocation (min/avg/max) = 5.946 | 6.151 | 6.327 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density c_1[1] c_1[2] c_1[3] 10000 1.4830056 0.91125276 -3.7295343 1.1117907 -2.6177436 0 0 -3.7295343 17.745731 17.745731 17.745731 5588.3257 0.85893347 0.21352514 0.063653957 -0.14825212 11000 1.4317335 -0.022825516 -3.6416175 1.0733527 -2.5682648 0 0 -3.6416175 17.830163 17.830163 17.830163 5668.4714 0.84678913 0.21454106 0.063956814 -0.14895749 12000 1.5029262 0.17222872 -3.5486823 1.126725 -2.4219573 0 0 -3.5486823 17.957123 17.957123 17.957123 5790.4228 0.82895502 0.2160687 0.064412219 -0.15001814 13000 1.5326332 -0.0045852491 -3.518751 1.148996 -2.369755 0 0 -3.518751 18.050022 18.050022 18.050022 5880.7566 0.8162215 0.21718651 0.064745448 -0.15079424 14000 1.5183731 0.097209591 -3.5008713 1.1383053 -2.362566 0 0 -3.5008713 18.053806 18.053806 18.053806 5884.4562 0.81570834 0.21723204 0.064759022 -0.15082585 15000 1.5411831 0.15504007 -3.5419307 1.1554057 -2.386525 0 0 -3.5419307 17.993094 17.993094 17.993094 5825.2904 0.82399326 0.21650153 0.064541249 -0.15031865 16000 1.5085097 0.22596001 -3.5661043 1.1309108 -2.4351935 0 0 -3.5661043 17.963217 17.963217 17.963217 5796.3196 0.82811168 0.21614202 0.064434077 -0.15006905 17000 1.4630692 -0.022720588 -3.5830356 1.0968447 -2.4861909 0 0 -3.5830356 17.979524 17.979524 17.979524 5812.1196 0.8258605 0.21633824 0.06449257 -0.15020528 18000 1.4833026 0.071687453 -3.5645155 1.1120134 -2.4525022 0 0 -3.5645155 17.992362 17.992362 17.992362 5824.5789 0.82409391 0.21649271 0.064538621 -0.15031253 19000 1.5013717 0.014410942 -3.5190542 1.1255596 -2.3934946 0 0 -3.5190542 18.028947 18.028947 18.028947 5860.1819 0.8190872 0.21693292 0.064669852 -0.15061817 20000 1.5170481 0.080680525 -3.4958396 1.137312 -2.3585276 0 0 -3.4958396 18.06804 18.06804 18.06804 5898.3849 0.8137821 0.2174033 0.064810077 -0.15094476 Loop time of 20.7329 on 16 procs for 10000 steps with 4800 atoms Performance: 208364.117 tau/day, 482.324 timesteps/s 69.6% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9799 | 2.2344 | 2.4526 | 8.1 | 10.78 Bond | 0.00079012 | 0.00093099 | 0.0012057 | 0.0 | 0.00 Neigh | 1.2758 | 1.4278 | 1.5368 | 5.5 | 6.89 Comm | 2.4493 | 2.7305 | 3.0057 | 9.4 | 13.17 Output | 0.01943 | 0.019459 | 0.019536 | 0.0 | 0.09 Modify | 13.585 | 13.733 | 13.927 | 2.8 | 66.24 Other | | 0.587 | | | 2.83 Nlocal: 300 ave 325 max 276 min Histogram: 1 1 0 4 3 2 3 0 1 1 Nghost: 1455.06 ave 1518 max 1400 min Histogram: 1 3 1 1 3 2 2 0 1 2 Neighs: 10701.9 ave 12385 max 9162 min Histogram: 1 1 2 2 3 1 3 2 0 1 Total # of neighbors = 171231 Ave neighs/atom = 35.6731 Ave special neighs/atom = 0 Neighbor list builds = 1319 Dangerous builds = 0 fix 1 all rigid/npt molecule temp ${T} ${T} 1 iso 0 0 10 fix 1 all rigid/npt molecule temp 1.5 ${T} 1 iso 0 0 10 fix 1 all rigid/npt molecule temp 1.5 1.5 1 iso 0 0 10 1200 rigid bodies with 4800 atoms timestep ${ts} timestep 0.01 thermo 1000 run 10000 Per MPI rank memory allocation (min/avg/max) = 5.946 | 6.152 | 6.33 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density c_1[1] c_1[2] c_1[3] 20000 1.5170481 0.5574196 -3.4958396 1.137312 -2.3585276 0 0 -3.4958396 18.06804 18.06804 18.06804 5898.3849 0.8137821 0.2174033 0.064810077 -0.15094476 21000 1.4834069 0.055525075 -3.5728676 1.1120916 -2.460776 0 0 -3.5728676 17.939507 17.939507 17.939507 5773.3983 0.83139942 0.21585674 0.064349031 -0.14987097 22000 1.4546835 -0.047204958 -3.5797321 1.090558 -2.489174 0 0 -3.5797321 17.9624 17.9624 17.9624 5795.5295 0.82822459 0.2161322 0.064431149 -0.15006223 23000 1.5123131 -0.024201569 -3.5605455 1.1337622 -2.4267833 0 0 -3.5605455 17.986425 17.986425 17.986425 5818.8148 0.82491025 0.21642127 0.064517324 -0.15026293 24000 1.4715109 -0.12308568 -3.5888584 1.1031733 -2.485685 0 0 -3.5888584 17.973333 17.973333 17.973333 5806.1183 0.82671413 0.21626375 0.064470365 -0.15015356 25000 1.4791975 0.036818094 -3.5607397 1.1089359 -2.4518038 0 0 -3.5607397 17.958551 17.958551 17.958551 5791.8041 0.82875732 0.21608588 0.06441734 -0.15003007 26000 1.5075702 0.030766324 -3.5069327 1.1302065 -2.3767262 0 0 -3.5069327 18.068252 18.068252 18.068252 5898.5929 0.8137534 0.21740586 0.064810839 -0.15094654 27000 1.5073627 -0.0072227245 -3.520501 1.130051 -2.3904501 0 0 -3.520501 18.04851 18.04851 18.04851 5879.2788 0.81642667 0.21716831 0.064740024 -0.15078161 28000 1.4911118 0.069379982 -3.5597733 1.1178679 -2.4419054 0 0 -3.5597733 17.977448 17.977448 17.977448 5810.1066 0.82614663 0.21631326 0.064485124 -0.15018794 29000 1.4791052 0.0047539759 -3.5702701 1.1088667 -2.4614034 0 0 -3.5702701 18.03048 18.03048 18.03048 5861.6767 0.81887833 0.21695137 0.06467535 -0.15063098 30000 1.4612826 0.025149856 -3.5070287 1.0955053 -2.4115234 0 0 -3.5070287 18.038324 18.038324 18.038324 5869.3298 0.81781057 0.21704574 0.064703485 -0.15069651 Loop time of 22.5273 on 16 procs for 10000 steps with 4800 atoms Performance: 383533.811 tau/day, 443.905 timesteps/s 70.4% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1108 | 2.2585 | 2.3676 | 4.7 | 10.03 Bond | 0.00077486 | 0.00089405 | 0.0010595 | 0.0 | 0.00 Neigh | 2.568 | 2.7164 | 2.8619 | 5.0 | 12.06 Comm | 2.8754 | 3.1089 | 3.4124 | 8.7 | 13.80 Output | 0.018913 | 0.018953 | 0.019044 | 0.0 | 0.08 Modify | 13.73 | 13.794 | 13.869 | 1.2 | 61.23 Other | | 0.63 | | | 2.80 Nlocal: 300 ave 321 max 278 min Histogram: 1 2 1 1 2 1 4 3 0 1 Nghost: 1449.56 ave 1493 max 1405 min Histogram: 1 1 1 2 2 2 4 2 0 1 Neighs: 10761.1 ave 12031 max 9706 min Histogram: 3 0 2 1 3 2 3 0 1 1 Total # of neighbors = 172178 Ave neighs/atom = 35.8704 Ave special neighs/atom = 0 Neighbor list builds = 2507 Dangerous builds = 0 # ---------------------------------- ## Saving Frequency # ---------------------------------- variable ts_save equal floor(${steps_gen}*0.02) variable ts_save equal floor(5000000*0.02) dump_modify 1 every ${ts_save} dump_modify 1 every 100000 reset_timestep 0 # ---------------------------------- ## FULL RUN # ---------------------------------- timestep ${ts} timestep 0.01 #thermo ${ts_save} thermo 10000 run ${steps_gen} run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.957 | 6.24 | 6.338 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density c_1[1] c_1[2] c_1[3] 0 1.4612826 0.16936847 -3.5070287 1.0955053 -2.4115234 0 0 -3.5070287 18.038324 18.038324 18.038324 5869.3298 0.81781057 0.21704574 0.064703485 -0.15069651 10000 1.4723173 0.071859745 -3.5004515 1.1037779 -2.3966737 0 0 -3.5004515 18.054995 18.054995 18.054995 5885.6187 0.81554723 0.21724634 0.064763286 -0.15083579 20000 1.5193256 -0.24600079 -3.5668981 1.1390194 -2.4278787 0 0 -3.5668981 18.000523 18.000523 18.000523 5832.508 0.82297359 0.21659091 0.064567893 -0.15038071 30000 1.4791321 0.07630618 -3.5796976 1.1088869 -2.4708107 0 0 -3.5796976 17.972862 17.972862 17.972862 5805.6612 0.82677921 0.21625808 0.064468673 -0.15014962 40000 1.510027 -0.015712225 -3.5585391 1.1320483 -2.4264908 0 0 -3.5585391 17.969286 17.969286 17.969286 5802.1971 0.82727283 0.21621505 0.064455848 -0.15011975 50000 1.5266263 0.16056952 -3.5949775 1.1444927 -2.4504848 0 0 -3.5949775 17.911254 17.911254 17.911254 5746.1638 0.83533992 0.21551679 0.064247688 -0.14963494 60000 1.5300266 0.046994599 -3.4395481 1.1470419 -2.2925063 0 0 -3.4395481 18.096151 18.096151 18.096151 5925.959 0.80999547 0.21774155 0.064910913 -0.15117961 70000 1.4905799 0.19990692 -3.5268944 1.1174691 -2.4094253 0 0 -3.5268944 17.977832 17.977832 17.977832 5810.4788 0.82609371 0.21631788 0.064486501 -0.15019114 80000 1.5022193 0.015114492 -3.5497397 1.126195 -2.4235447 0 0 -3.5497397 17.990406 17.990406 17.990406 5822.6797 0.82436271 0.21646918 0.064531605 -0.15029619 90000 1.5115709 -0.087397728 -3.6180701 1.1332058 -2.4848643 0 0 -3.6180701 17.915351 17.915351 17.915351 5750.1079 0.83476695 0.21556609 0.064262384 -0.14966917 100000 1.5048798 -0.085211301 -3.6627334 1.1281896 -2.5345438 0 0 -3.6627334 17.865653 17.865653 17.865653 5702.3869 0.84175277 0.21496809 0.064084116 -0.14925398 110000 1.4846019 -0.18384395 -3.4772646 1.1129875 -2.364277 0 0 -3.4772646 18.14422 18.14422 18.14422 5973.3081 0.80357482 0.21831994 0.065083336 -0.15158119 120000 1.4424121 0.099251515 -3.5169866 1.0813583 -2.4356283 0 0 -3.5169866 18.019783 18.019783 18.019783 5851.2507 0.82033744 0.21682266 0.064636982 -0.15054162 130000 1.520092 0.16103843 -3.6176261 1.1395939 -2.4780321 0 0 -3.6176261 17.903278 17.903278 17.903278 5738.4909 0.83645685 0.21542082 0.064219078 -0.14956831 140000 1.5435875 0.01237541 -3.5547633 1.1572082 -2.397555 0 0 -3.5547633 17.997607 17.997607 17.997607 5829.6745 0.82337358 0.21655583 0.064557436 -0.15035635 150000 1.5237839 -0.16016503 -3.588779 1.1423617 -2.4464173 0 0 -3.588779 17.955031 17.955031 17.955031 5788.3991 0.82924482 0.21604353 0.064404714 -0.15000066 160000 1.4908745 0.08474104 -3.5415454 1.11769 -2.4238554 0 0 -3.5415454 18.008648 18.008648 18.008648 5840.4101 0.82186009 0.21668868 0.06459704 -0.15044859 170000 1.5196006 -0.18369165 -3.4995895 1.1392256 -2.3603639 0 0 -3.4995895 18.091952 18.091952 18.091952 5921.8345 0.81055963 0.21769103 0.06489585 -0.15114453 180000 1.4630776 0.043412622 -3.5622288 1.096851 -2.4653779 0 0 -3.5622288 17.986564 17.986564 17.986564 5818.9504 0.82489104 0.21642295 0.064517825 -0.1502641 190000 1.481999 0.078485569 -3.6180383 1.1110361 -2.5070022 0 0 -3.6180383 17.907509 17.907509 17.907509 5742.5594 0.83586423 0.21547172 0.064234252 -0.14960365 200000 1.478165 0.050315532 -3.5217528 1.1081618 -2.413591 0 0 -3.5217528 18.037733 18.037733 18.037733 5868.7539 0.81789083 0.21703865 0.064701369 -0.15069158 210000 1.455399 -0.03074819 -3.4657758 1.0910945 -2.3746814 0 0 -3.4657758 18.083502 18.083502 18.083502 5913.5415 0.81169635 0.21758936 0.064865542 -0.15107394 220000 1.4949303 0.17539722 -3.590135 1.1207306 -2.4694045 0 0 -3.590135 17.91425 17.91425 17.91425 5749.0473 0.83492095 0.21555283 0.064258433 -0.14965997 230000 1.4924 0.16602246 -3.5885849 1.1188336 -2.4697513 0 0 -3.5885849 17.922347 17.922347 17.922347 5756.846 0.8337899 0.21565025 0.064287476 -0.14972761 240000 1.5044965 0.046204287 -3.5967505 1.1279022 -2.4688483 0 0 -3.5967505 17.919943 17.919943 17.919943 5754.5304 0.83412541 0.21562134 0.064278855 -0.14970753 250000 1.4931424 0.12292503 -3.5156685 1.1193902 -2.3962783 0 0 -3.5156685 18.030659 18.030659 18.030659 5861.8511 0.81885396 0.21695352 0.064675992 -0.15063247 260000 1.4703025 -0.016186116 -3.5441642 1.1022674 -2.4418968 0 0 -3.5441642 17.988394 17.988394 17.988394 5820.7258 0.82463943 0.21644496 0.064524386 -0.15027938 270000 1.4837953 -0.070114409 -3.5823206 1.1123828 -2.4699378 0 0 -3.5823206 17.995012 17.995012 17.995012 5827.1534 0.82372982 0.2165246 0.064548128 -0.15033468 280000 1.4806517 0.21590553 -3.5483663 1.1100261 -2.4383402 0 0 -3.5483663 17.988305 17.988305 17.988305 5820.6398 0.82465162 0.2164439 0.064524069 -0.15027864 290000 1.4473954 -0.1511376 -3.5619639 1.0850943 -2.4768696 0 0 -3.5619639 18.009071 18.009071 18.009071 5840.8219 0.82180214 0.21669377 0.064598558 -0.15045213 300000 1.4875686 0.086992797 -3.5411836 1.1152116 -2.4259721 0 0 -3.5411836 17.982291 17.982291 17.982291 5814.8042 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0.80739704 322.95734 -7.5340944 106.67558 4790000 1.5015311 0.036088294 -3.5401359 1.1256791 -2.4144568 0 0 -3.5401359 17.989768 17.989768 17.989768 5822.0601 0.82445044 324.93541 -7.5811558 107.33188 4800000 1.4647026 -0.052621171 -3.5585706 1.0980692 -2.4605014 0 0 -3.5585706 17.992523 17.992523 17.992523 5824.7349 0.82407183 329.66742 -7.692563 108.89814 4810000 1.5333603 -0.0096911503 -3.5338546 1.1495411 -2.3843135 0 0 -3.5338546 18.032232 18.032232 18.032232 5863.3861 0.81863959 334.62946 -7.8092431 110.54009 4820000 1.5023695 -0.095763358 -3.5711891 1.1263076 -2.4448814 0 0 -3.5711891 17.985567 17.985567 17.985567 5817.9825 0.82502827 337.76559 -7.8832657 111.57873 4830000 1.4987725 -0.11738869 -3.515558 1.123611 -2.391947 0 0 -3.515558 18.081637 18.081637 18.081637 5911.7114 0.81194762 342.60165 -7.9967617 113.17828 4840000 1.47516 0.062782765 -3.5481842 1.105909 -2.4422752 0 0 -3.5481842 18.005469 18.005469 18.005469 5837.3178 0.82229548 343.94386 -8.0286594 113.62349 4850000 1.4848622 -0.034575139 -3.4861886 1.1131826 -2.3730059 0 0 -3.4861886 18.059455 18.059455 18.059455 5889.9813 0.81494316 347.56335 -8.1136733 114.82088 4860000 1.4972133 -0.13642685 -3.57814 1.1224421 -2.4556979 0 0 -3.57814 17.989635 17.989635 17.989635 5821.9311 0.82446871 349.89987 -8.1689583 115.59513 4870000 1.5110669 0.16917305 -3.4869082 1.132828 -2.3540802 0 0 -3.4869082 18.052382 18.052382 18.052382 5883.0636 0.81590143 354.36072 -8.2737485 117.0709 4880000 1.5166213 0.087571032 -3.507516 1.136992 -2.3705239 0 0 -3.507516 18.041168 18.041168 18.041168 5872.1071 0.81742379 357.22246 -8.3411731 118.01827 4890000 1.4581083 -0.018723299 -3.6021195 1.0931256 -2.5089939 0 0 -3.6021195 17.921524 17.921524 17.921524 5756.0532 0.83390473 358.7086 -8.3766281 118.51166 4900000 1.4998557 0.11859028 -3.5093796 1.1244231 -2.3849565 0 0 -3.5093796 18.032198 18.032198 18.032198 5863.3524 0.8186443 366.11066 -8.5504854 120.96039 4910000 1.4803781 -0.14474182 -3.5623585 1.1098209 -2.4525376 0 0 -3.5623585 18.027299 18.027299 18.027299 5858.5746 0.81931192 370.71164 -8.6588369 122.48337 4920000 1.5063521 -0.096954828 -3.5191169 1.1292934 -2.3898236 0 0 -3.5191169 18.049006 18.049006 18.049006 5879.7632 0.81635941 374.68694 -8.7523536 123.79893 4930000 1.4970454 0.13917793 -3.5571643 1.1223162 -2.4348481 0 0 -3.5571643 17.952641 17.952641 17.952641 5786.0877 0.82957609 376.25907 -8.7897432 124.3205 4940000 1.49404 0.16157031 -3.5770497 1.1200631 -2.4569865 0 0 -3.5770497 17.967594 17.967594 17.967594 5800.5583 0.82750656 379.8395 -8.8739884 125.50544 4950000 1.517434 -0.025073464 -3.5620834 1.1376013 -2.4244821 0 0 -3.5620834 17.990954 17.990954 17.990954 5823.2116 0.82428741 383.60301 -8.962512 126.75087 4960000 1.4853575 0.26634723 -3.5685146 1.1135539 -2.4549607 0 0 -3.5685146 17.991335 17.991335 17.991335 5823.5816 0.82423504 386.80833 -9.0379816 127.81183 4970000 1.5219216 -0.038930789 -3.5657387 1.1409656 -2.4247731 0 0 -3.5657387 17.978119 17.978119 17.978119 5810.7579 0.82605403 389.82567 -9.1090775 128.81073 4980000 1.501309 0.079385328 -3.5261112 1.1255126 -2.4005986 0 0 -3.5261112 18.029265 18.029265 18.029265 5860.4921 0.81904385 393.5545 -9.1966771 130.04435 4990000 1.5091407 0.049963064 -3.5281173 1.1313839 -2.3967334 0 0 -3.5281173 18.023827 18.023827 18.023827 5855.1905 0.81978546 395.69589 -9.2471183 130.75322 5000000 1.4812916 -0.039834915 -3.5064056 1.1105058 -2.3958998 0 0 -3.5064056 18.062186 18.062186 18.062186 5892.6536 0.81457359 398.9675 -9.3240017 131.83565 Loop time of 11200.6 on 16 procs for 5000000 steps with 4800 atoms Performance: 385693.156 tau/day, 446.404 timesteps/s 70.6% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1120.6 | 1126 | 1131.6 | 9.8 | 10.05 Bond | 0.37264 | 0.45432 | 0.5222 | 6.9 | 0.00 Neigh | 1335.1 | 1347.3 | 1398.3 | 46.6 | 12.03 Comm | 1507.2 | 1559 | 1589.2 | 56.2 | 13.92 Output | 3.0656 | 3.0667 | 3.0711 | 0.1 | 0.03 Modify | 6839.2 | 6861.1 | 6879.3 | 14.4 | 61.26 Other | | 303.7 | | | 2.71 Nlocal: 300 ave 318 max 278 min Histogram: 2 0 0 3 2 2 2 2 1 2 Nghost: 1470.62 ave 1509 max 1435 min Histogram: 2 1 0 2 5 1 1 1 2 1 Neighs: 10704.1 ave 11827 max 9553 min Histogram: 1 1 1 4 2 2 0 3 0 2 Total # of neighbors = 171266 Ave neighs/atom = 35.6804 Ave special neighs/atom = 0 Neighbor list builds = 1253410 Dangerous builds = 0 # ---------------------------------- ## GENERATION RESTART # ---------------------------------- write_restart ./restart_Rigid_test_T${Temp}.restart write_restart ./restart_Rigid_test_T1500000.restart Total wall time: 3:07:45