LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) using 1 OpenMP thread(s) per MPI task #Defining input parameters: variable all_dump equal 20000 variable bug_dump equal 2000 variable run_dt equal 0.002 variable mass2 equal 125 variable sig2 equal 5.0 variable sig3 equal 1.0 variable n_crowd equal 123759 variable l equal 30 variable i equal 4 variable n_bug equal 100 variable randseed equal 5094 #--------------------- (2) Initialization --------------------- units lj # Lennard-Jones units. dimension 3 # 3 dimensional simulation. boundary p p p # Periodic (p) in all directions atom_style bond #--------------------- (3) Neighbor Lists --------------------- neighbor 0.2 bin neigh_modify every 1 delay 0 check yes page 100000 #--------------------- (4) Processors Communications --------------------- #--------------------- (5) Atom Definition --------------------- #---------- Read input file ---------- read_data chain.100_looping.data orthogonal box = (-4.1 -4.1 -8) to (4.1 4.1 8) 2 by 4 by 4 MPI processor grid reading atoms ... 100 atoms reading velocities ... 100 velocities scanning bonds ... 1 = max bonds/atom reading bonds ... 99 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.13459 secs read_data CPU = 0.216033 secs #---------- Reshape simulation box/Define simulation box ---------- change_box all x final -${l} ${l} y final -${l} ${l} z final -${l} ${l} boundary p p p units box change_box all x final -30 ${l} y final -${l} ${l} z final -${l} ${l} boundary p p p units box change_box all x final -30 30 y final -${l} ${l} z final -${l} ${l} boundary p p p units box change_box all x final -30 30 y final -30 ${l} z final -${l} ${l} boundary p p p units box change_box all x final -30 30 y final -30 30 z final -${l} ${l} boundary p p p units box change_box all x final -30 30 y final -30 30 z final -30 ${l} boundary p p p units box change_box all x final -30 30 y final -30 30 z final -30 30 boundary p p p units box orthogonal box = (-30 -4.1 -8) to (30 4.1 8) orthogonal box = (-30 -30 -8) to (30 30 8) orthogonal box = (-30 -30 -30) to (30 30 30) region cubicshell block INF INF INF INF INF INF units box #---------- Create atoms ---------- variable randseed equal ${i}+1000 variable randseed equal 4+1000 create_atoms 3 random ${n_crowd} ${randseed} cubicshell units box create_atoms 3 random 123759 ${randseed} cubicshell units box create_atoms 3 random 123759 1004 cubicshell units box Created 123759 atoms create_atoms CPU = 0.00799336 secs #---------- Group atoms ---------- group bug_small type 1 98 atoms in group bug_small group bug_large type 2 2 atoms in group bug_large group bug type 1 2 100 atoms in group bug group crowd type 3 123759 atoms in group crowd #---------- Define atoms masses ---------- mass 1 1.0 mass 2 ${mass2} mass 2 125 mass 3 1.0 #---------- Set velocity of the chain ---------- #----- Define a temperature compute for the chain ----- compute mobile bug temp #----- Set velocity for the chain ----- velocity bug create 1.0 ${randseed} temp mobile velocity bug create 1.0 1004 temp mobile #--------------------- (6) Interatomic/molecular Potential --------------------- #---------- Lennard-Jones potential among all particles ---------- #---------- (6-a) Variables ---------- variable sig1 equal 1.0 variable sig2 equal ${sig2} variable sig2 equal 5 variable sig12 equal (${sig1}+${sig2})/2 variable sig12 equal (1+${sig2})/2 variable sig12 equal (1+5)/2 variable sig13 equal (${sig1}+${sig3})/2 variable sig13 equal (1+${sig3})/2 variable sig13 equal (1+1)/2 variable sig23 equal (${sig2}+${sig3})/2 variable sig23 equal (5+${sig3})/2 variable sig23 equal (5+1)/2 variable cutoff11 equal ${sig1}*1.12246205 variable cutoff11 equal 1*1.12246205 variable cutoff12 equal ((${sig1}+${sig2})/2.0)*1.12246205 variable cutoff12 equal ((1+${sig2})/2.0)*1.12246205 variable cutoff12 equal ((1+5)/2.0)*1.12246205 variable cutoff22 equal ${sig2}*1.12246205 variable cutoff22 equal 5*1.12246205 variable cutoff13 equal ((${sig1}+${sig3})/2.0)*1.12246205 variable cutoff13 equal ((1+${sig3})/2.0)*1.12246205 variable cutoff13 equal ((1+1)/2.0)*1.12246205 variable cutoff23 equal ((${sig2}+${sig3})/2.0)*1.12246205 variable cutoff23 equal ((5+${sig3})/2.0)*1.12246205 variable cutoff23 equal ((5+1)/2.0)*1.12246205 variable cutoff33 equal ${sig3}*1.12246205 variable cutoff33 equal 1*1.12246205 pair_style lj/cut 1.12246205 #Pair coefficient: type-i type-j (i should always be smaller than j) epsilon=1 sigma=(a_i+a_j)/2 cutoff=((sig_i+sig_j)/2)*2^(1/6) pair_coeff 1 1 1.0 ${sig1} ${cutoff11} pair_coeff 1 1 1.0 1 ${cutoff11} pair_coeff 1 1 1.0 1 1.12246205 pair_coeff 1 2 1.0 ${sig12} ${cutoff12} pair_coeff 1 2 1.0 3 ${cutoff12} pair_coeff 1 2 1.0 3 3.36738615 pair_coeff 2 2 1.0 ${sig2} ${cutoff22} pair_coeff 2 2 1.0 5 ${cutoff22} pair_coeff 2 2 1.0 5 5.61231025 pair_coeff 1 3 1.0 ${sig13} ${cutoff13} pair_coeff 1 3 1.0 1 ${cutoff13} pair_coeff 1 3 1.0 1 1.12246205 pair_coeff 2 3 1.0 ${sig23} ${cutoff23} pair_coeff 2 3 1.0 3 ${cutoff23} pair_coeff 2 3 1.0 3 3.36738615 pair_coeff 3 3 1.0 ${sig3} ${cutoff33} pair_coeff 3 3 1.0 1 ${cutoff33} pair_coeff 3 3 1.0 1 1.12246205 #---------- FENE potential among the chain's monomers ---------- # The FENE potential only exist among the monomers consisting the chain variable sig11_fene equal 1.5*${sig1} variable sig11_fene equal 1.5*1 variable sig12_fene equal 1.5*${sig1}*(${sig12}/${sig1}) variable sig12_fene equal 1.5*1*(${sig12}/${sig1}) variable sig12_fene equal 1.5*1*(3/${sig1}) variable sig12_fene equal 1.5*1*(3/1) variable k11_fene equal 30/(${sig1}*${sig1}) variable k11_fene equal 30/(1*${sig1}) variable k11_fene equal 30/(1*1) variable k12_fene equal (30/(${sig1}*${sig1}))*((${sig1}/${sig12})^2) variable k12_fene equal (30/(1*${sig1}))*((${sig1}/${sig12})^2) variable k12_fene equal (30/(1*1))*((${sig1}/${sig12})^2) variable k12_fene equal (30/(1*1))*((1/${sig12})^2) variable k12_fene equal (30/(1*1))*((1/3)^2) bond_style fene #Bond coefficient: type-i K=(30*epsilon)/((a_i+a_j)^2) R_0=1.5*((a_i+a_j)/2 ) epsilon=1 sigma=(a_i+a_j)/2 bond_coeff 1 ${k11_fene} ${sig11_fene} 1.0 ${sig1} bond_coeff 1 30 ${sig11_fene} 1.0 ${sig1} bond_coeff 1 30 1.5 1.0 ${sig1} bond_coeff 1 30 1.5 1.0 1 bond_coeff 2 ${k12_fene} ${sig12_fene} 1.0 ${sig12} bond_coeff 2 3.33333333333333 ${sig12_fene} 1.0 ${sig12} bond_coeff 2 3.33333333333333 4.5 1.0 ${sig12} bond_coeff 2 3.33333333333333 4.5 1.0 3 #---------- Weighting coefficient for bonded atoms with pairwise interactions (Example,LJ interaction of two monomers in a chain) ---------- special_bonds fene 2 = max # of 1-2 neighbors 6 = max # of special neighbors special bonds CPU = 0.00146056 secs #--------------------- (7) Settings --------------------- #---------- Equilibration/Method of integration of equation of motion ---------- #Microcanonical ensamble: fix F_nve all nve/limit 0.01 #Brownian dynamics for all particles fix F_langevin all langevin 1.0 1.0 10.0 ${randseed} fix F_langevin all langevin 1.0 1.0 10.0 1004 fix F_recenter bug recenter 0.0 0.0 0.0 shift all units box #--------------------- (8) Run a simulation --------------------- #---------- Equilibration run ---------- timestep 0.01 thermo 10000 run 10000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.81231 ghost atom cutoff = 5.81231 binsize = 2.90616, bins = 21 21 21 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) = 9.211 | 9.259 | 9.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.00079930243 1.1844956e+15 20.057244 1.1844956e+15 2.7168599e+15 10000 0.16654871 -0.63815782 0.016199669 -0.3721371 0.54937534 20000 0.16704575 -0.64350121 0.016192129 -0.37674248 0.55548523 30000 0.16715854 -0.64026678 0.016193572 -0.37333742 0.55420064 40000 0.166614 -0.64352151 0.016207733 -0.3773948 0.55268491 50000 0.16642431 -0.6424054 0.016195665 -0.37657528 0.55037936 60000 0.16696106 -0.64251036 0.016198542 -0.37587225 0.55532249 70000 0.16713049 -0.64137176 0.016197132 -0.37448091 0.55373051 80000 0.16725048 -0.64117375 0.01620166 -0.3740984 0.55436946 90000 0.1671037 -0.64254116 0.016199398 -0.37568823 0.55436354 100000 0.16698806 -0.64522941 0.01620537 -0.37854396 0.55582243 110000 0.16684399 -0.64218813 0.016194343 -0.37572983 0.55554773 120000 0.16707718 -0.64440456 0.016203455 -0.37758735 0.55580625 130000 0.16745527 -0.64310447 0.016200617 -0.37572298 0.55450809 140000 0.16686721 -0.63991664 0.016199475 -0.37341837 0.55394539 150000 0.16752747 -0.64529368 0.016197645 -0.37780686 0.5570035 160000 0.16698444 -0.64264994 0.016204462 -0.37597084 0.55401162 170000 0.16730869 -0.640596 0.01620836 -0.37342663 0.55462746 180000 0.16705093 -0.64137227 0.016199812 -0.37459809 0.55452417 190000 0.16699229 -0.6404954 0.016204759 -0.37380423 0.5545505 200000 0.16718382 -0.64443737 0.016192648 -0.37747101 0.55357498 210000 0.16698929 -0.64051643 0.016204115 -0.3738304 0.55354081 220000 0.16657532 -0.64006657 0.016202346 -0.37400326 0.55402401 230000 0.16660505 -0.63953492 0.01620476 -0.3734246 0.55471128 240000 0.16702708 -0.6414344 0.016203301 -0.3746925 0.55366094 250000 0.1672353 -0.63906409 0.016189874 -0.37202329 0.55169113 260000 0.16688823 -0.64152912 0.01618901 -0.37500978 0.5553157 270000 0.16728507 -0.63895574 0.016194771 -0.37183538 0.55284857 280000 0.16701512 -0.64297131 0.016196905 -0.37625374 0.55669959 290000 0.16667526 -0.64319692 0.016198603 -0.37698745 0.5577495 300000 0.16692442 -0.6410692 0.016206019 -0.37447857 0.5493589 310000 0.16670096 -0.64336413 0.016196126 -0.37711858 0.55501564 320000 0.16733191 -0.64091876 0.016203117 -0.3737198 0.55293129 330000 0.1669953 -0.63830184 0.01620953 -0.37160139 0.55285808 340000 0.16734285 -0.64068275 0.016185367 -0.37348514 0.5545438 350000 0.166771 -0.64519393 0.016196898 -0.37884255 0.55821627 360000 0.16735526 -0.64174781 0.016200191 -0.37451676 0.55283327 370000 0.16683268 -0.64568026 0.016200064 -0.37923319 0.55835624 380000 0.16663168 -0.64340869 0.016198147 -0.37726504 0.55674911 390000 0.16722169 -0.63893022 0.016209928 -0.37188978 0.55260254 400000 0.16739593 -0.64367495 0.016210103 -0.37637298 0.55400153 410000 0.16709325 -0.64260761 0.016190287 -0.37577947 0.55607663 420000 0.16680692 -0.64535596 0.016200093 -0.37894751 0.55590758 430000 0.16673318 -0.64018508 0.016194416 -0.37389291 0.55455833 440000 0.16651557 -0.64572418 0.016194576 -0.37975827 0.55716282 450000 0.1674607 -0.64164557 0.016200798 -0.37425576 0.55078966 460000 0.16698355 -0.64363454 0.016209495 -0.37695174 0.55470193 470000 0.16718461 -0.64449768 0.016202028 -0.37752076 0.55659988 480000 0.16731158 -0.64331831 0.016191503 -0.37616146 0.55594384 490000 0.16716444 -0.6385554 0.016201012 -0.37160975 0.55163552 500000 0.16712365 -0.64484264 0.016207477 -0.37795172 0.55601016 510000 0.16646305 -0.6422592 0.016184731 -0.37638191 0.55448485 520000 0.16686609 -0.6408888 0.016200755 -0.37439093 0.55096937 530000 0.16714374 -0.63966371 0.016198756 -0.37275137 0.55285914 540000 0.16688922 -0.64339868 0.016193505 -0.37687336 0.55659324 550000 0.16650008 -0.64247654 0.016204812 -0.37652362 0.5559581 560000 0.16691986 -0.64250291 0.016202782 -0.37592236 0.55487315 570000 0.16710369 -0.63981607 0.016196064 -0.37296649 0.55159128 580000 0.16700217 -0.64098576 0.016201648 -0.37428289 0.55182575 590000 0.16763583 -0.64372213 0.016199684 -0.37607073 0.55849948 600000 0.16660969 -0.64332068 0.016196778 -0.37721139 0.55499692 610000 0.16752918 -0.64187257 0.016191405 -0.37438943 0.55540469 620000 0.16710791 -0.64432201 0.016205247 -0.37745692 0.55395409 630000 0.16702501 -0.64046607 0.016200375 -0.37373019 0.55373985 640000 0.1668702 -0.64197099 0.01619898 -0.37546872 0.55347606 650000 0.16689488 -0.64240235 0.016193062 -0.37586899 0.557509 660000 0.16697685 -0.64045752 0.016207451 -0.37378682 0.55514702 670000 0.16686514 -0.64371608 0.01618997 -0.37723043 0.55623227 680000 0.16686655 -0.64491064 0.016202275 -0.37841056 0.55911318 690000 0.16708817 -0.64708366 0.016201432 -0.380252 0.55858196 700000 0.167549 -0.64267175 0.016202548 -0.37514774 0.55388419 710000 0.16700729 -0.64174883 0.016184407 -0.37505551 0.55529406 720000 0.16714839 -0.64483181 0.016206882 -0.37790436 0.55560474 730000 0.16683744 -0.64300046 0.016199952 -0.37654638 0.55552552 740000 0.16676632 -0.63856926 0.016195772 -0.37222602 0.55095348 750000 0.16670867 -0.64298174 0.016202479 -0.37671827 0.55565839 760000 0.16683624 -0.6398641 0.016201666 -0.3734101 0.55442603 770000 0.16668785 -0.63978289 0.016191993 -0.37356114 0.55294617 780000 0.16717667 -0.64418373 0.016190583 -0.37723017 0.55708792 790000 0.16709688 -0.64214277 0.016201302 -0.37529816 0.55462823 800000 0.16717931 -0.64270179 0.01619101 -0.37574384 0.55254648 810000 0.1667565 -0.64210364 0.016193432 -0.37577748 0.55415706 820000 0.16707128 -0.64256365 0.016199662 -0.37575909 0.55434237 830000 0.16756308 -0.64269912 0.01619893 -0.3751576 0.55349168 840000 0.16736227 -0.64035771 0.016191579 -0.37312476 0.55232942 850000 0.16731732 -0.64183244 0.016192849 -0.37466564 0.55364564 860000 0.16677479 -0.64149552 0.016199019 -0.37513633 0.55376592 870000 0.16712331 -0.64057498 0.016203719 -0.37368832 0.55175147 880000 0.16711913 -0.64479914 0.016195214 -0.37792725 0.55590311 890000 0.16702879 -0.64388916 0.016187754 -0.37716024 0.55428595 900000 0.16669188 -0.63818363 0.016203605 -0.37194422 0.55219164 910000 0.16714138 -0.64196241 0.016196061 -0.3750563 0.55259931 920000 0.16685786 -0.64395605 0.016195158 -0.37747612 0.5569119 930000 0.16679812 -0.64383395 0.016203063 -0.37743573 0.5557081 940000 0.16695747 -0.64181093 0.01619779 -0.37517896 0.55534394 950000 0.16735198 -0.64176422 0.016192473 -0.37454581 0.55437859 960000 0.16660325 -0.64373564 0.016196931 -0.37763585 0.55707702 970000 0.16732349 -0.6446631 0.016209717 -0.37747018 0.55442923 980000 0.16681838 -0.64239933 0.016190553 -0.37598323 0.55577812 990000 0.16737823 -0.64478796 0.016196511 -0.37752613 0.55742298 1000000 0.16715356 -0.64326914 0.016198631 -0.37634219 0.55349153 1010000 0.16675489 -0.64080148 0.016190382 -0.37448078 0.55632449 1020000 0.16755548 -0.64485669 0.016199908 -0.37732559 0.55590907 1030000 0.16752612 -0.64213616 0.016188873 -0.37466013 0.55224382 1040000 0.16695629 -0.64460295 0.016185932 -0.3779846 0.55712682 1050000 0.1668808 -0.64153248 0.016203994 -0.3750093 0.5555814 1060000 0.16661315 -0.64305492 0.016201636 -0.37693558 0.55804649 1070000 0.1674128 -0.64279984 0.016192175 -0.37549049 0.55339353 1080000 0.16687172 -0.64485255 0.016191466 -0.37835552 0.55729647 1090000 0.16695029 -0.64079125 0.016214732 -0.3741531 0.55508849 1100000 0.16700187 -0.64014741 0.016187594 -0.37345903 0.55408734 1110000 0.16735444 -0.64120981 0.016183266 -0.37399691 0.5535859 1120000 0.16684334 -0.64372601 0.016206875 -0.37725614 0.55684283 1130000 0.16691511 -0.64259065 0.016196148 -0.37602387 0.55329811 1140000 0.16711699 -0.64186496 0.016195689 -0.37499581 0.55530201 1150000 0.16667507 -0.64041003 0.01620979 -0.37418965 0.55681726 1160000 0.16728314 -0.64169955 0.016197327 -0.37457953 0.55515997 1170000 0.16697215 -0.64114533 0.016197287 -0.37449184 0.55360214 1180000 0.16730382 -0.64050735 0.016201175 -0.37335246 0.55207439 1190000 0.16678812 -0.64496062 0.016196257 -0.37858419 0.55609111 1200000 0.16684312 -0.64117415 0.016195284 -0.37471621 0.55501469 1210000 0.16671902 -0.64315253 0.016201129 -0.3768749 0.55487929 1220000 0.16742406 -0.64219919 0.016191452 -0.37487369 0.55412818 1230000 0.1671355 -0.64294544 0.016200575 -0.37604364 0.55488084 1240000 0.16644912 -0.64607786 0.016194901 -0.3802113 0.5569552 1250000 0.16698795 -0.64385824 0.01619866 -0.37717967 0.55399897 1260000 0.16691825 -0.64236163 0.016204877 -0.37578139 0.55336718 1270000 0.16689867 -0.64091508 0.016194372 -0.37437473 0.55198369 1280000 0.16653989 -0.64295925 0.016202965 -0.37694847 0.55410717 1290000 0.16712532 -0.64366894 0.016199526 -0.37678346 0.55302938 1300000 0.1671904 -0.64324863 0.016204177 -0.37626087 0.5536743 1310000 0.1669269 -0.6416371 0.016191453 -0.37505732 0.55625184 1320000 0.16722999 -0.64264437 0.016192957 -0.37560846 0.55388304 1330000 0.16710473 -0.64269045 0.016198626 -0.37583675 0.55686297 1340000 0.16724971 -0.64393509 0.016190838 -0.37687172 0.55247802 1350000 0.16721438 -0.64186535 0.016196579 -0.37484922 0.55283589 1360000 0.16745837 -0.64177827 0.016188692 -0.37440406 0.5559513 1370000 0.16677584 -0.64180932 0.016199998 -0.37544759 0.55312971 1380000 0.16701575 -0.64558093 0.016208189 -0.37885113 0.55715509 1390000 0.16713208 -0.64230637 0.016191425 -0.37541884 0.55427598 1400000 0.16684044 -0.64225714 0.016204675 -0.37579383 0.55357747 1410000 0.16789083 -0.6405874 0.016195198 -0.37255798 0.55203173 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0.16733934 -0.64014429 0.016214452 -0.37292285 0.55317712 9950000 0.16712299 -0.64435943 0.016193861 -0.37748311 0.55397851 9960000 0.16717941 -0.6402509 0.016193321 -0.37329049 0.55126026 9970000 0.16730889 -0.64389801 0.016195749 -0.37674094 0.55483016 9980000 0.16685291 -0.64129882 0.016202057 -0.37481941 0.55312777 9990000 0.16690005 -0.64276892 0.016189916 -0.37623095 0.55382723 10000000 0.16663789 -0.64419332 0.016200221 -0.37803829 0.5539648 Loop time of 35963.7 on 32 procs for 10000000 steps with 123859 atoms Performance: 240242.368 tau/day, 278.058 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1644 | 1756.5 | 2094.5 | 225.3 | 4.88 Bond | 2.023 | 4.5425 | 11.428 | 120.1 | 0.01 Neigh | 20540 | 20805 | 20941 | 62.0 | 57.85 Comm | 7386.4 | 8126.7 | 8774.6 | 442.7 | 22.60 Output | 0.25375 | 0.32958 | 0.40509 | 7.8 | 0.00 Modify | 3769.2 | 4444.1 | 5155.6 | 620.7 | 12.36 Other | | 826.1 | | | 2.30 Nlocal: 3870.59 ave 3904 max 3824 min Histogram: 2 1 1 4 3 3 7 3 6 2 Nghost: 13039.8 ave 13098 max 12979 min Histogram: 3 1 2 4 8 2 4 3 0 5 Neighs: 10321.2 ave 10521 max 10110 min Histogram: 2 3 2 2 7 6 1 3 2 4 Total # of neighbors = 330280 Ave neighs/atom = 2.66658 Ave special neighs/atom = 0.00159859 Neighbor list builds = 1000115 Dangerous builds = 1 write_restart ./restart_before.i${i} write_restart ./restart_before.i4 #Wiping out commands unfix F_nve unfix F_recenter #---------- After equilibration (Data gathering run) fix F_nve all nve fix F_recenter bug recenter 0.0 0.0 0.0 shift all units box timestep ${run_dt} timestep 0.002 dump D_bug bug atom ${bug_dump} bug.i${i}.lammpstrj dump D_bug bug atom 2000 bug.i${i}.lammpstrj dump D_bug bug atom 2000 bug.i4.lammpstrj dump_modify D_bug scale no variable fname string input.lmp variable j loop 10 pad #Having 10 roughly 7GB-size dump files padding with 2 label dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j01.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.59 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 10000000 0.16663789 -0.64419332 0.016200221 -0.37803829 0.5539648 10010000 0.96908034 -0.62584663 0.016557259 0.84431941 2.3649538 10020000 0.99929937 -0.62524354 0.016458009 0.89015142 2.4316185 10030000 1.0036304 -0.61925789 0.016524736 0.9027003 2.4457407 10040000 0.99615727 -0.62231302 0.016613748 0.88852457 2.4329074 10050000 1.0039836 -0.62317823 0.01654152 0.89932646 2.4323309 10060000 0.9998616 -0.62111207 0.016498579 0.89516681 2.4240217 10070000 0.99911682 -0.62634144 0.016629269 0.88895096 2.4283998 10080000 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0.016605507 0.89634544 2.4357093 14760000 1.0005697 -0.6274023 0.016485123 0.88992526 2.4318135 14770000 1.0012632 -0.61955796 0.016637454 0.8989622 2.4315302 14780000 0.99597234 -0.6200218 0.016525103 0.89044975 2.4419736 14790000 0.99942321 -0.6238361 0.016587561 0.89187418 2.427462 14800000 0.99957929 -0.62243473 0.016540987 0.89346309 2.4344891 14810000 0.99999233 -0.62018177 0.016559394 0.89635401 2.4492107 14820000 0.99821457 -0.62036258 0.016597531 0.89354471 2.4505708 14830000 1.0002919 -0.61957941 0.016618177 0.8974645 2.4458061 14840000 1.0042769 -0.62310284 0.016532395 0.89983279 2.4361548 14850000 0.99557006 -0.61938633 0.016518186 0.89047489 2.4309791 14860000 1.0011786 -0.61997096 0.016592885 0.89837762 2.4457673 14870000 1.0024086 -0.62184581 0.016537342 0.8982923 2.4298535 14880000 0.99949937 -0.62438234 0.016557626 0.89141224 2.4287197 14890000 1.0025693 -0.62314184 0.016508332 0.89720827 2.422574 14900000 1.0012916 -0.62597589 0.01652497 0.89247432 2.4402814 14910000 1.000939 -0.61822006 0.016598096 0.89977442 2.4371042 14920000 0.99890774 -0.62238676 0.016425208 0.89238796 2.418065 14930000 0.99471224 -0.62511539 0.01656203 0.88350295 2.4186347 14940000 1.0002373 -0.62154377 0.016561556 0.89536161 2.4208294 14950000 0.9999669 -0.62024223 0.016653388 0.8963494 2.4423574 14960000 1.0009754 -0.61996869 0.016592272 0.89807458 2.4391666 14970000 1.0013755 -0.62003805 0.016642341 0.89865546 2.435824 14980000 0.99945585 -0.62442885 0.016496104 0.89123892 2.432777 14990000 1.0022197 -0.62201295 0.016588074 0.8978926 2.4332265 15000000 0.99977017 -0.62138669 0.016515091 0.89477155 2.4449061 Loop time of 17546.2 on 32 procs for 5000000 steps with 123859 atoms Performance: 49241.569 tau/day, 284.963 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 971.1 | 1022.3 | 1173.2 | 135.8 | 5.83 Bond | 1.0353 | 2.2399 | 5.1814 | 78.9 | 0.01 Neigh | 9767.6 | 9901.3 | 9967.1 | 45.6 | 56.43 Comm | 3615.7 | 3974.7 | 4289.6 | 312.8 | 22.65 Output | 128.02 | 128.4 | 129.93 | 2.8 | 0.73 Modify | 1769.8 | 2107.3 | 2451.3 | 446.9 | 12.01 Other | | 409.9 | | | 2.34 Nlocal: 3870.59 ave 3924 max 3828 min Histogram: 2 2 4 7 2 9 2 3 0 1 Nghost: 13055.9 ave 13155 max 12996 min Histogram: 3 3 9 6 5 1 1 1 2 1 Neighs: 9997.28 ave 10346 max 9745 min Histogram: 3 4 2 6 4 8 3 1 0 1 Total # of neighbors = 319913 Ave neighs/atom = 2.58288 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498649 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j02.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.66 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 15000000 0.99977017 -0.62138669 0.016515091 0.89477155 2.4449061 15010000 1.0013985 -0.62217956 0.016597918 0.89650392 2.434712 15020000 1.0015466 -0.62130754 0.016560948 0.89756123 2.4377413 15030000 1.0026063 -0.62339435 0.016642014 0.89714499 2.4339212 15040000 0.99592856 -0.6226897 0.016513895 0.88770496 2.4352751 15050000 1.0029268 -0.6187747 0.016533722 0.90213705 2.4423722 15060000 0.99926362 -0.62339383 0.016494326 0.89198383 2.4294424 15070000 0.99448936 -0.62235741 0.016567909 0.8859325 2.4372804 15080000 0.99697279 -0.61928659 0.016569005 0.89272952 2.4352189 15090000 0.99750606 -0.62297291 0.016633257 0.88990735 2.4311793 15100000 0.99981341 -0.61951989 0.016527836 0.89671596 2.4209275 15110000 0.99628842 -0.62245408 0.016496904 0.88846339 2.4167755 15120000 0.99851728 -0.62044365 0.016569304 0.89388949 2.4333499 15130000 0.9966124 -0.62187545 0.016490785 0.88952187 2.4315471 15140000 0.99598651 -0.62087738 0.016463836 0.88955416 2.4430948 15150000 0.99555658 -0.62203414 0.0164756 0.88776427 2.4422361 15160000 1.0012262 -0.62196108 0.016671136 0.8965372 2.4312593 15170000 1.004157 -0.61925346 0.016583655 0.90355346 2.4331541 15180000 1.0018724 -0.62333277 0.01658235 0.89604604 2.4281584 15190000 0.99983424 -0.61958667 0.016475411 0.896628 2.4294498 15200000 0.9977231 -0.62087433 0.016535212 0.89223345 2.428939 15210000 0.99708589 -0.62488628 0.0166774 0.88740788 2.4256561 15220000 1.0004488 -0.62214302 0.016512475 0.89503057 2.4299663 15230000 0.99821241 -0.61952359 0.016540628 0.89432356 2.4380558 15240000 0.9969031 -0.62276853 0.016529264 0.88910331 2.4337137 15250000 0.99863169 -0.61971801 0.016513044 0.89473047 2.4386468 15260000 0.99683535 -0.621783 0.016565546 0.89002349 2.4233496 15270000 0.9959882 -0.62315931 0.016603434 0.88741436 2.4232514 15280000 0.99842105 -0.62018782 0.016571864 0.89400352 2.4298667 15290000 0.99577675 -0.6284606 0.01655391 0.88174638 2.4127993 15300000 0.99866478 -0.6184946 0.016460122 0.89595059 2.4204273 15310000 1.0007605 -0.61921556 0.016580182 0.89849322 2.4266113 15320000 1.009067 -0.61904333 0.016560913 0.91110594 2.4405466 15330000 0.99902694 -0.62380758 0.016562299 0.89128304 2.4261766 15340000 1.0006244 -0.62255736 0.016518621 0.89488582 2.4335791 15350000 1.0023016 -0.62554155 0.016464597 0.89436337 2.4351725 15360000 0.99868987 -0.622851 0.016672374 0.89184408 2.4174314 15370000 1.0003704 -0.6210194 0.016613078 0.8961372 2.4163851 15380000 1.0036185 -0.62044606 0.016506909 0.90147638 2.4320244 15390000 0.99923463 -0.61993762 0.016510834 0.89541307 2.4333792 15400000 0.99763992 -0.62429012 0.016578772 0.88873645 2.4331465 15410000 1.0014988 -0.62180211 0.016580374 0.89701431 2.4298091 15420000 1.0013451 -0.61974609 0.016612461 0.89887184 2.4395106 15430000 0.99812261 -0.62293557 0.016574053 0.89081032 2.4307876 15440000 0.99699185 -0.61643997 0.016516984 0.89555272 2.4517811 15450000 1.0017794 -0.62148427 0.016510762 0.89768349 2.4309807 15460000 1.004071 -0.62268337 0.016598212 0.90000917 2.4249388 15470000 1.0036734 -0.62018852 0.016627869 0.90193733 2.4376574 15480000 1.0023777 -0.6229931 0.016587571 0.89714895 2.4322216 15490000 0.99719101 -0.62606493 0.01649756 0.88620706 2.4250082 15500000 1.0003886 -0.62413029 0.016575438 0.89301593 2.4242835 15510000 0.9971241 -0.62496513 0.016589048 0.88729798 2.4173498 15520000 0.99897263 -0.62503798 0.016510366 0.88991924 2.4236973 15530000 0.99754727 -0.62002321 0.016516234 0.89280185 2.4371755 15540000 1.0013238 -0.61982521 0.016521855 0.89867029 2.4374871 15550000 1.0052411 -0.62248302 0.016550059 0.90191659 2.4412314 15560000 1.0015665 -0.62048399 0.016562429 0.89841601 2.4360293 15570000 1.0056519 -0.62383972 0.016623703 0.9012497 2.4477943 15580000 1.0002396 -0.62176534 0.016625966 0.89520797 2.4388551 15590000 0.99946258 -0.62051027 0.016455895 0.89512739 2.4340356 15600000 0.99777171 -0.62394511 0.016622936 0.88932331 2.4335504 15610000 0.99945287 -0.62134869 0.016563969 0.89438248 2.4320684 15620000 1.0003967 -0.62138174 0.016540747 0.89574189 2.4385001 15630000 1.002304 -0.61860447 0.016542904 0.90138233 2.4384576 15640000 1.000306 -0.62419947 0.016514698 0.89276217 2.4332201 15650000 1.00383 -0.6202156 0.016537354 0.90205454 2.431954 15660000 0.99938796 -0.61781291 0.016514446 0.89777136 2.442238 15670000 0.99829147 -0.61963758 0.016519693 0.89430723 2.4317138 15680000 0.99680232 -0.62314597 0.016532065 0.88857749 2.4362629 15690000 0.99855431 -0.62206738 0.016518652 0.89227064 2.4216482 15700000 0.99922214 -0.62465986 0.016574842 0.89073609 2.4344099 15710000 0.99663867 -0.6215175 0.016509496 0.88993794 2.4409329 15720000 1.0010033 -0.62264178 0.016581465 0.89543252 2.420188 15730000 0.99913918 -0.62301973 0.016573339 0.89225028 2.437214 15740000 0.99832265 -0.61962067 0.016636369 0.89448758 2.4354346 15750000 1.0016081 -0.62052144 0.01649344 0.89837202 2.433797 15760000 1.0006517 -0.62122454 0.01652422 0.89626514 2.4254 15770000 1.0006431 -0.6215183 0.016597695 0.89603189 2.4268827 15780000 0.99817078 -0.62452695 0.016453381 0.88917051 2.4197171 15790000 1.0029213 -0.62173276 0.016500712 0.89913772 2.4340199 15800000 0.99961874 -0.62060628 0.016547055 0.89535678 2.4430961 15810000 0.99661473 -0.62148063 0.016559102 0.88998849 2.4327554 15820000 0.99746568 -0.62168699 0.016484738 0.89098419 2.4439032 15830000 1.0010244 -0.62304148 0.016648209 0.89513127 2.4298722 15840000 1.0001415 -0.61901103 0.01650618 0.89769531 2.4348346 15850000 0.99716499 -0.62400811 0.016499544 0.88822685 2.4373876 15860000 1.0003184 -0.62183205 0.016612152 0.89524562 2.4357517 15870000 0.99926247 -0.6217504 0.016517362 0.89364857 2.4212822 15880000 1.0006303 -0.61874914 0.016491748 0.89867595 2.4453602 15890000 1.0008911 -0.61865944 0.016655639 0.89932071 2.4362694 15900000 0.99631953 -0.62192017 0.016573394 0.88912045 2.4318667 15910000 1.0004069 -0.62315109 0.01656364 0.89401074 2.4443849 15920000 1.0033918 -0.62244301 0.016509648 0.89914222 2.4337345 15930000 0.99604158 -0.62228256 0.016626904 0.88839466 2.4379998 15940000 1.0004815 -0.62288054 0.016490802 0.8943204 2.4364891 15950000 1.0030782 -0.62287063 0.016486024 0.8982206 2.4335833 15960000 0.99872833 -0.62494465 0.016572936 0.88970869 2.4262401 15970000 0.99741291 -0.61885343 0.016517367 0.89377122 2.4308577 15980000 1.0006843 -0.62208219 0.016540823 0.89547303 2.4364971 15990000 0.99740985 -0.61892591 0.016619515 0.89379629 2.4296645 16000000 1.0036229 -0.62208097 0.016543407 0.8998847 2.4366543 16010000 1.001082 -0.62355698 0.016527853 0.89458182 2.4409337 16020000 1.0017403 -0.62477403 0.016474286 0.89429854 2.4379681 16030000 1.0035176 -0.62105498 0.016619971 0.90082922 2.4392035 16040000 0.99701296 -0.62683425 0.016470494 0.88514361 2.4191611 16050000 1.0056455 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16210000 1.0019542 -0.6247135 0.016592473 0.89479809 2.4255506 16220000 1.0017711 -0.62061985 0.016569026 0.89859369 2.4406562 16230000 0.99749874 -0.62176219 0.016603858 0.89107769 2.4324602 16240000 0.99977984 -0.62125559 0.016430154 0.89483222 2.4347221 16250000 0.99562365 -0.62194552 0.016434396 0.8879123 2.4201255 16260000 1.0018482 -0.62180902 0.016518554 0.89746965 2.4235773 16270000 0.99468901 -0.62120045 0.016548587 0.88736962 2.4290643 16280000 0.99779889 -0.6206683 0.01661327 0.89263121 2.4339408 16290000 0.99610087 -0.62343593 0.016507986 0.88721129 2.4239538 16300000 0.99846634 -0.6196349 0.016542364 0.89459489 2.4282593 16310000 0.99926272 -0.62456744 0.016490237 0.89080477 2.4237378 16320000 0.99987863 -0.62468208 0.016511404 0.89163516 2.4202847 16330000 0.99862436 -0.62265363 0.016542293 0.8918131 2.4308489 16340000 0.99542514 -0.62139973 0.016493616 0.88821954 2.4408827 16350000 0.99816949 -0.62212009 0.016466553 0.89158861 2.4276268 16360000 0.99873784 -0.6212088 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0.88504912 2.4304081 16680000 1.0022162 -0.62273724 0.016437454 0.89701238 2.43764 16690000 0.99916904 -0.62348976 0.016493822 0.89174552 2.4306184 16700000 0.99765689 -0.62323047 0.016604603 0.88984738 2.4339807 16710000 1.0041238 -0.62354852 0.016622126 0.8992471 2.4315235 16720000 1.0021194 -0.61955604 0.016479821 0.9000907 2.4368969 16730000 1.0006074 -0.6235368 0.016719522 0.89408167 2.4324736 16740000 1.0018857 -0.62243336 0.016511072 0.89689413 2.440117 16750000 1.0029072 -0.623134 0.016459317 0.89767393 2.4277395 16760000 1.0061867 -0.62518239 0.016539569 0.9006251 2.4345888 16770000 1.0021662 -0.62506475 0.01649344 0.89466586 2.4364238 16780000 1.0003624 -0.62433651 0.016631203 0.89282624 2.4228231 16790000 1.0009246 -0.6204527 0.016639677 0.89756171 2.4191531 16800000 0.99567997 -0.62311977 0.016542491 0.88693062 2.4361171 16810000 0.99887712 -0.62127158 0.016503838 0.89353585 2.4376298 16820000 1.000189 -0.62178365 0.016615908 0.89510362 2.4243751 16830000 1.0024424 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-0.62332966 0.01661239 0.89909202 2.4351818 19490000 0.99727306 -0.61780624 0.016502672 0.89459394 2.4449023 19500000 1.0003306 -0.61837169 0.016585979 0.89869814 2.4514709 19510000 0.99731853 -0.6235349 0.016489139 0.88891996 2.425853 19520000 1.000417 -0.62044999 0.016497055 0.89666041 2.4410509 19530000 0.99799308 -0.62591342 0.016501601 0.88756572 2.43044 19540000 1.000037 -0.62082497 0.016590199 0.89580855 2.4313272 19550000 0.99967345 -0.6215523 0.016536077 0.89448185 2.4374128 19560000 0.99854165 -0.62163407 0.01669616 0.89286246 2.432996 19570000 1.0051666 -0.62056028 0.016607005 0.9037844 2.439759 19580000 0.99753369 -0.61997332 0.016544419 0.89285955 2.4376458 19590000 1.006178 -0.62230864 0.016506912 0.90345303 2.4387436 19600000 1.0003559 -0.62221647 0.016502696 0.89480803 2.440464 19610000 1.0016595 -0.6222439 0.016556204 0.89678937 2.4252332 19620000 0.99744961 -0.62408675 0.016651127 0.88872671 2.4299856 19630000 1.0004655 -0.62305561 0.016541419 0.89417198 2.431818 19640000 1.0030533 -0.62482074 0.016553009 0.89630012 2.4361572 19650000 1.0011322 -0.61827816 0.016541296 0.89994931 2.4381071 19660000 1.0010555 -0.62327348 0.016466196 0.89476382 2.4390517 19670000 1.0012705 -0.62204865 0.016527489 0.8963725 2.4339794 19680000 1.0036359 -0.62226839 0.016491059 0.89966431 2.4377048 19690000 1.0014805 -0.61857129 0.01656809 0.90020534 2.4367554 19700000 1.0007008 -0.62486926 0.016615969 0.89278586 2.4411167 19710000 0.99811312 -0.61816368 0.016562418 0.89555633 2.4322183 19720000 0.99334505 -0.61760463 0.016621389 0.88902231 2.4460586 19730000 1.001208 -0.62527482 0.016479444 0.89300453 2.4306696 19740000 1.0009062 -0.62226989 0.016459886 0.8955371 2.434812 19750000 1.0005531 -0.62090935 0.016614993 0.89652316 2.4319839 19760000 0.99645182 -0.6283032 0.016555303 0.88291776 2.4218396 19770000 0.99797648 -0.62015632 0.016546263 0.89334257 2.4276967 19780000 0.99359653 -0.62070558 0.01654682 0.886224 2.4194694 19790000 0.99563344 -0.62286423 0.01658195 0.88715583 2.4341916 19800000 0.99194399 -0.62042146 0.016467535 0.88395005 2.4285765 19810000 1.0023683 -0.61977954 0.016486555 0.90024731 2.4362792 19820000 1.0017048 -0.62149631 0.016579158 0.89762794 2.4394805 19830000 0.99904798 -0.61923898 0.016629865 0.89595075 2.4353337 19840000 1.002801 -0.62065307 0.016577234 0.90011346 2.4331386 19850000 0.99582656 -0.61903668 0.016512436 0.89120354 2.4298659 19860000 1.0024568 -0.61827785 0.01645831 0.90185352 2.4405439 19870000 1.0010687 -0.62206295 0.016641692 0.89616972 2.4281103 19880000 1.0002809 -0.62530716 0.016554403 0.89165654 2.4270049 19890000 1.0005418 -0.62007501 0.016577412 0.89730301 2.4331577 19900000 0.99900717 -0.62110838 0.016484093 0.89387437 2.4397987 19910000 1.0018654 -0.62059082 0.016600257 0.89879541 2.4311402 19920000 0.99848559 -0.6182314 0.016454944 0.89593984 2.4369317 19930000 1.0007397 -0.62238557 0.016508665 0.89522058 2.4264106 19940000 0.99873673 -0.6209363 0.016625403 0.8937821 2.4406482 19950000 1.003391 -0.62675834 0.016561471 0.89487743 2.4294699 19960000 0.99599569 -0.62289659 0.016508658 0.88759354 2.4261955 19970000 1.0014284 -0.62547133 0.01659334 0.89325251 2.430137 19980000 1.0010895 -0.6205347 0.016557281 0.89764469 2.4372769 19990000 1.0017239 -0.62628217 0.016593518 0.89288511 2.4323522 20000000 1.0003788 -0.62245453 0.016509162 0.89461073 2.4325167 Loop time of 17502.9 on 32 procs for 5000000 steps with 123859 atoms Performance: 49363.388 tau/day, 285.668 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.67 | 1017.7 | 1172.4 | 137.1 | 5.81 Bond | 1.0252 | 2.1974 | 5.8432 | 85.3 | 0.01 Neigh | 9750.8 | 9890.7 | 9951.1 | 45.0 | 56.51 Comm | 3572.3 | 3948.5 | 4278.7 | 327.4 | 22.56 Output | 127.41 | 127.79 | 128.55 | 2.0 | 0.73 Modify | 1760.1 | 2112.8 | 2468.8 | 463.6 | 12.07 Other | | 403.1 | | | 2.30 Nlocal: 3870.59 ave 3906 max 3830 min Histogram: 3 3 1 2 5 3 4 5 5 1 Nghost: 13057.1 ave 13111 max 12993 min Histogram: 2 3 2 1 6 7 1 1 6 3 Neighs: 9991.19 ave 10203 max 9693 min Histogram: 1 1 1 4 4 5 4 7 4 1 Total # of neighbors = 319718 Ave neighs/atom = 2.58131 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498749 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j03.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.67 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 20000000 1.0003788 -0.62245453 0.016509162 0.89461073 2.4325167 20010000 1.0016811 -0.62127591 0.016527019 0.8977606 2.4192536 20020000 1.0000933 -0.62575557 0.016439677 0.89081202 2.431447 20030000 1.0033503 -0.62541504 0.016604352 0.8962026 2.4202433 20040000 0.9974191 -0.62016411 0.016478983 0.89243144 2.4425938 20050000 0.99859748 -0.62248027 0.01656623 0.89197009 2.4309784 20060000 1.0040785 -0.62377845 0.016531806 0.89885901 2.4280073 20070000 0.99959771 -0.62367369 0.016441715 0.89215248 2.4376904 20080000 0.99985731 -0.62437389 0.016610051 0.89201002 2.4243495 20090000 1.0031112 -0.62492199 0.016529262 0.89626198 2.433783 20100000 1.0017964 -0.61761367 0.016640155 0.90170901 2.4402655 20110000 0.99587921 -0.62352287 0.016557272 0.88684115 2.4345407 20120000 1.002898 -0.62075583 0.016533443 0.90011242 2.4496565 20130000 0.99974394 -0.62250506 0.016499434 0.89359818 2.4382349 20140000 1.0015408 -0.62297267 0.016526507 0.89585289 2.439092 20150000 0.99973206 -0.62407588 0.016524534 0.89203465 2.418078 20160000 0.99884987 -0.62169457 0.016512544 0.89308069 2.4323326 20170000 1.0018906 -0.62423305 0.016607027 0.89519771 2.4292055 20180000 1.0013856 -0.62355735 0.016545086 0.89505401 2.4463292 20190000 1.0024893 -0.62221537 0.016499268 0.89800564 2.4246132 20200000 0.99968367 -0.62142998 0.016490836 0.89457425 2.4280683 20210000 0.99668667 -0.62055912 0.016509452 0.89096827 2.4246125 20220000 1.0010104 -0.62208454 0.016475634 0.89589457 2.4436028 20230000 0.99898552 -0.62552333 0.016498076 0.88944094 2.4270271 20240000 0.99788162 -0.62199363 0.016575758 0.89139247 2.4308421 20250000 1.0007057 -0.62304709 0.016581171 0.89458053 2.4392946 20260000 0.9987343 -0.62308876 0.016686035 0.89168663 2.4451516 20270000 0.99683535 -0.62233396 0.016499106 0.88940609 2.4241813 20280000 1.0002854 -0.62304896 0.016490527 0.89385758 2.4181449 20290000 0.9957403 -0.62336282 0.016544778 0.88678035 2.4212641 20300000 0.99906792 -0.62548011 0.016575178 0.88968485 2.4281237 20310000 0.99947404 -0.6198286 0.016569838 0.89594019 2.4331616 20320000 0.99891317 -0.6227647 0.016630573 0.89222352 2.4344689 20330000 1.0012102 -0.62370277 0.016521915 0.89462233 2.4414423 20340000 0.99802733 -0.623317 0.016575001 0.8902869 2.4253 20350000 1.0029331 -0.62438144 0.016551711 0.89655776 2.4380842 20360000 0.99953676 -0.62303208 0.016539995 0.89280095 2.4262258 20370000 1.0048345 -0.62395376 0.016557015 0.89984277 2.438139 20380000 1.0087745 -0.62061619 0.016644966 0.90917837 2.4426485 20390000 1.0026717 -0.62106523 0.016490368 0.89942059 2.4323969 20400000 0.99575544 -0.62197128 0.016567132 0.88821695 2.4263737 20410000 1.0001429 -0.61989358 0.016494166 0.89680276 2.4363289 20420000 1.0004818 -0.61753262 0.01657166 0.89974968 2.4449734 20430000 1.0024557 -0.62204008 0.016553862 0.89818526 2.423368 20440000 1.0026471 -0.62175375 0.016605903 0.89881064 2.4411647 20450000 1.0028316 -0.62439584 0.016571162 0.89641065 2.4289707 20460000 0.99491313 -0.62087076 0.016552119 0.888039 2.4357872 20470000 0.99859837 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2.4346186 20630000 1.0037416 -0.62295668 0.016717224 0.89936084 2.4323548 20640000 1.0021487 -0.61741905 0.016486731 0.90227862 2.4499735 20650000 1.0017263 -0.62283327 0.016584197 0.89632818 2.4380255 20660000 1.0008024 -0.62250414 0.016485134 0.89517255 2.4172106 20670000 1.0006171 -0.62261837 0.016509453 0.89480464 2.4266664 20680000 0.99581965 -0.62042394 0.016581616 0.88987509 2.4322557 20690000 1.0007732 -0.6227738 0.01659349 0.8949674 2.4334365 20700000 0.99744783 -0.62401883 0.016558907 0.88869974 2.4255853 20710000 0.99697129 -0.62159086 0.016611193 0.89046519 2.4348182 20720000 0.99523681 -0.62119236 0.016502405 0.88815321 2.432489 20730000 0.9967609 -0.62168902 0.016682708 0.89012297 2.4399883 20740000 0.99716902 -0.61920401 0.01645221 0.89298965 2.4360265 20750000 0.997849 -0.62635532 0.016525222 0.88693131 2.433391 20760000 1.0015163 -0.62512857 0.01649805 0.89363179 2.4336707 20770000 1.0021166 -0.62416255 0.016497798 0.89549801 2.4203923 20780000 1.0038775 -0.62230091 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2.4315465 24680000 0.99857101 -0.62155715 0.016657015 0.89294428 2.4272548 24690000 0.99653352 -0.62289542 0.016567111 0.8884599 2.4264022 24700000 0.99712987 -0.62070949 0.016538184 0.89151142 2.4287572 24710000 0.99797124 -0.62298412 0.016535402 0.89049605 2.4244799 24720000 0.99868941 -0.61960064 0.01650109 0.89492247 2.4277319 24730000 0.99844168 -0.6238856 0.016574165 0.89033899 2.4247305 24740000 0.99416509 -0.6233527 0.016553845 0.88443674 2.4319347 24750000 1.0016807 -0.62158594 0.016587921 0.89751097 2.4249965 24760000 0.99855788 -0.62325153 0.016463755 0.89103695 2.4170433 24770000 0.99808431 -0.6263814 0.016532432 0.8872654 2.4426505 24780000 0.99745741 -0.62201216 0.016582268 0.89074415 2.4293134 24790000 0.99850397 -0.62032577 0.016554689 0.89397279 2.4287224 24800000 0.99835752 -0.62024452 0.016520958 0.89380062 2.429796 24810000 1.0007544 -0.62276434 0.016588037 0.89494324 2.4225335 24820000 1.0011738 -0.62390259 0.016471428 0.89431739 2.4210686 24830000 0.99669597 -0.62028915 0.016412234 0.89115497 2.4342146 24840000 0.99811414 -0.62115965 0.016511314 0.89251079 2.4296254 24850000 1.0018944 -0.62159652 0.016497291 0.89773026 2.4325029 24860000 0.99947985 -0.62269048 0.016569491 0.89308668 2.4422031 24870000 0.99960306 -0.62099834 0.016448451 0.8948426 2.4350863 24880000 0.99787645 -0.6204015 0.016574972 0.89297606 2.4422752 24890000 1.0013143 -0.62162093 0.016584297 0.8969227 2.4204925 24900000 1.0025285 -0.6232769 0.016510376 0.89701411 2.4301912 24910000 1.0021681 -0.62066379 0.016487229 0.89906348 2.43349 24920000 0.99947592 -0.6254224 0.01655389 0.89033326 2.430435 24930000 1.0002436 -0.62386998 0.016515977 0.8929993 2.4206932 24940000 1.0000262 -0.61870749 0.016542541 0.89786231 2.4329493 24950000 1.0016085 -0.6239258 0.016492029 0.89496684 2.4293726 24960000 1.0025035 -0.6207386 0.016561141 0.89956571 2.4275722 24970000 0.99975353 -0.62460823 0.016543244 0.8915532 2.4291244 24980000 0.99997674 -0.62128716 0.016570346 0.89523619 2.4399185 24990000 1.0024541 -0.62370571 0.01660345 0.89656673 2.4344966 25000000 0.99991859 -0.62556603 0.016477204 0.89077695 2.4239763 Loop time of 17492.9 on 32 procs for 5000000 steps with 123859 atoms Performance: 49391.505 tau/day, 285.830 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.39 | 1026.2 | 1149.4 | 127.3 | 5.87 Bond | 1.0093 | 2.3032 | 5.8625 | 84.9 | 0.01 Neigh | 9778.6 | 9883.5 | 9951.2 | 41.0 | 56.50 Comm | 3671.7 | 3972.6 | 4250.5 | 256.9 | 22.71 Output | 128.54 | 128.91 | 130.84 | 3.4 | 0.74 Modify | 1797.7 | 2070 | 2336 | 369.3 | 11.83 Other | | 409.3 | | | 2.34 Nlocal: 3870.59 ave 3910 max 3816 min Histogram: 1 1 3 4 4 3 5 2 6 3 Nghost: 13038.7 ave 13125 max 12912 min Histogram: 1 2 2 1 3 7 6 5 2 3 Neighs: 9995.88 ave 10299 max 9754 min Histogram: 3 3 5 5 3 2 5 4 1 1 Total # of neighbors = 319868 Ave neighs/atom = 2.58252 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498724 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j04.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.67 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 25000000 0.99991859 -0.62556603 0.016477204 0.89077695 2.4239763 25010000 0.99906124 -0.61993359 0.016581662 0.89522783 2.4298862 25020000 1.0007642 -0.62188633 0.016521219 0.89576905 2.4439055 25030000 0.99798332 -0.62366451 0.016531572 0.88982996 2.4392528 25040000 0.99677585 -0.62373036 0.016526106 0.88794745 2.4245375 25050000 0.99990072 -0.62319453 0.01652433 0.89316877 2.4313651 25060000 0.99985346 -0.61747154 0.016484044 0.89878059 2.4332036 25070000 0.99870991 -0.62182462 0.016483518 0.89271166 2.4317079 25080000 0.99664382 -0.6196954 0.016570707 0.89182896 2.4280606 25090000 0.99614136 -0.62370425 0.016593349 0.88708907 2.4233908 25100000 0.99929892 -0.62162844 0.016516422 0.89382426 2.4278974 25110000 1.002561 -0.6236525 0.016503763 0.89668056 2.4412134 25120000 0.99518274 -0.62403891 0.016523542 0.88524669 2.4265032 25130000 0.99958533 -0.62555832 0.016654008 0.89046158 2.4284989 25140000 1.0009238 -0.61928491 0.016557128 0.89864574 2.4383475 25150000 0.99642825 -0.6197651 0.016553811 0.89141902 2.429048 25160000 0.99993571 -0.62247214 0.016607402 0.89402672 2.4405885 25170000 0.99956925 -0.62241249 0.016618045 0.89354733 2.4273269 25180000 1.0037989 -0.6239776 0.016581891 0.89829047 2.4448798 25190000 0.99999203 -0.62016876 0.016527537 0.8963347 2.4445845 25200000 0.99661459 -0.62208542 0.016521693 0.88934609 2.4379446 25210000 1.0003647 -0.62020006 0.016460854 0.89679572 2.4387759 25220000 1.0011899 -0.61895788 0.016543047 0.89935785 2.4368261 25230000 1.002426 -0.61911199 0.016610903 0.90112584 2.4335468 25240000 1.0022133 -0.62475755 0.016510627 0.89506087 2.4190864 25250000 0.99946122 -0.62023755 0.016545685 0.89548787 2.4349413 25260000 0.99872195 -0.62608752 0.016545436 0.88852875 2.4370802 25270000 1.0001222 -0.62289172 0.016602029 0.89388149 2.4384687 25280000 0.99781377 -0.62111133 0.016599695 0.89219693 2.4382997 25290000 0.99746565 -0.62121336 0.016619979 0.89159301 2.4325744 25300000 1.0010393 -0.62349833 0.016514078 0.89456264 2.4249802 25310000 0.99779478 -0.62624146 0.016612769 0.8870514 2.420357 25320000 1.0017161 -0.62057009 0.016488084 0.89848002 2.4403727 25330000 1.0022117 -0.62321512 0.016653679 0.89674393 2.4302801 25340000 1.0017845 -0.62130484 0.016486397 0.89784616 2.4225431 25350000 0.9982497 -0.62372771 0.016628729 0.89026349 2.4259982 25360000 0.99769196 -0.62215994 0.016595591 0.89096151 2.435928 25370000 1.0046047 -0.62378393 0.016515933 0.89962688 2.4289788 25380000 1.004109 -0.62219052 0.016616418 0.90057721 2.437309 25390000 0.99809491 -0.62192262 0.016533253 0.8917409 2.4212919 25400000 1.0020512 -0.62355551 0.016517776 0.89602693 2.438084 25410000 0.9984914 -0.61927601 0.016488693 0.8949377 2.4321361 25420000 0.9999808 -0.62392649 0.016544232 0.89257684 2.4215156 25430000 1.0029357 -0.62553786 0.016607015 0.89546064 2.4271686 25440000 1.0049119 -0.61859674 0.016637639 0.90539665 2.4285083 25450000 0.99764501 -0.61836977 0.016523886 0.89460956 2.4352949 25460000 0.99701874 -0.61987284 0.016515563 0.89215876 2.4358051 25470000 1.0001805 -0.6184643 0.016488868 0.89828319 2.4411768 25480000 1.0006406 -0.6234631 0.016500527 0.89398615 2.4289352 25490000 1.0021102 -0.62661154 0.01653562 0.89307729 2.4254735 25500000 1.0010423 -0.62170007 0.016543727 0.89639495 2.4267589 25510000 0.99892467 -0.62572956 0.016583104 0.88922845 2.4289815 25520000 1.0006477 -0.62539974 0.01657602 0.89213578 2.4275728 25530000 1.0017984 -0.62414205 0.016586607 0.89513009 2.4240498 25540000 1.0053784 -0.61850074 0.016617043 0.90617177 2.4314446 25550000 1.0000347 -0.62435882 0.016438634 0.89211972 2.4378977 25560000 1.0032698 -0.61836253 0.016490977 0.903021 2.4450572 25570000 1.0010992 -0.62238538 0.016490052 0.89574128 2.4373686 25580000 0.99618299 -0.62363305 0.016580871 0.88721024 2.4205752 25590000 1.0000906 -0.62606703 0.016618829 0.89067557 2.4329868 25600000 1.00067 -0.61765791 0.016491724 0.89982669 2.4403527 25610000 1.0030245 -0.62340867 0.016528248 0.8976442 2.4266352 25620000 1.0005456 -0.62251035 0.016582131 0.89487813 2.4338114 25630000 1.0001706 -0.62358133 0.01655508 0.89321751 2.4386943 25640000 1.0043331 -0.62113514 0.016589994 0.90194237 2.4249315 25650000 1.000384 -0.622671 0.016500383 0.89439328 2.429334 25660000 0.99990537 -0.62054142 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29560000 1.0038369 -0.62499711 0.016552097 0.89729812 2.4299573 29570000 0.9997772 -0.62400276 0.016509813 0.89216074 2.4355258 29580000 1.0002414 -0.62512042 0.016479231 0.89170876 2.4316419 29590000 1.0000634 -0.62271472 0.01646002 0.89382827 2.4298334 29600000 1.0005492 -0.62689254 0.016512879 0.89043197 2.4331998 29610000 1.0022786 -0.61993349 0.016572077 0.90004441 2.4284214 29620000 0.99694099 -0.62329843 0.016501882 0.88860286 2.4199046 29630000 1.0013992 -0.62357439 0.016510953 0.8950233 2.4372866 29640000 1.0026681 -0.62076453 0.016673645 0.89989909 2.4449342 29650000 0.99797453 -0.62157366 0.016561802 0.89193785 2.4253736 29660000 0.99568262 -0.62060637 0.016642776 0.88954827 2.4217629 29670000 0.99912913 -0.62395156 0.016592895 0.89132292 2.4205561 29680000 0.99868263 -0.62161982 0.016587033 0.89297907 2.4349274 29690000 0.99918186 -0.62318017 0.016512168 0.89209269 2.4420729 29700000 1.0032058 -0.62460882 0.016558013 0.89674574 2.4230298 29710000 0.99738579 -0.6230635 0.016684222 0.88968733 2.4460569 29720000 1.0019959 -0.62123391 0.016504846 0.8982527 2.4282013 29730000 0.99922147 -0.62200962 0.016496175 0.89330666 2.4336227 29740000 1.0030514 -0.62358309 0.016615938 0.89759784 2.4289035 29750000 1.0021623 -0.62133094 0.016581455 0.89848183 2.4323267 29760000 1.0019635 -0.62369461 0.016653534 0.89589203 2.4336681 29770000 1.0007279 -0.61911183 0.016504384 0.89847224 2.427596 29780000 0.99828928 -0.62310399 0.016597277 0.89091511 2.4328056 29790000 1.0021931 -0.62291521 0.016557985 0.89692031 2.4353855 29800000 1.0053834 -0.62540925 0.016442485 0.89909613 2.4282191 29810000 0.9987709 -0.62067241 0.016479858 0.8939517 2.4360844 29820000 1.0025393 -0.62139455 0.016473372 0.89887568 2.4413288 29830000 1.0006149 -0.62468181 0.01655155 0.89278001 2.4297523 29840000 1.0031526 -0.62426852 0.016494448 0.89694275 2.4317276 29850000 0.99861923 -0.62175962 0.016460635 0.89261777 2.4337357 29860000 0.99826186 -0.62382634 0.016514697 0.89006906 2.4276927 29870000 0.99716547 -0.62259343 0.016539874 0.88968257 2.4304098 29880000 1.0000077 -0.62058136 0.016539924 0.89595795 2.418978 29890000 1.0021558 -0.62421277 0.016474625 0.89548335 2.4365311 29900000 0.99774076 -0.62305085 0.01654016 0.89008836 2.4326161 29910000 0.99547479 -0.6252522 0.016687152 0.88463509 2.4216393 29920000 0.99663113 -0.61841531 0.016481296 0.89300061 2.4294887 29930000 1.0056849 -0.62046325 0.016664083 0.904716 2.4300228 29940000 1.0018823 -0.62010332 0.016544223 0.89925216 2.437891 29950000 1.0007108 -0.6198168 0.016539926 0.89777716 2.4210052 29960000 1.0023778 -0.61904613 0.016501581 0.90100999 2.4342201 29970000 0.99721316 -0.62072926 0.01646343 0.89154183 2.4290973 29980000 1.0040217 -0.62420903 0.016522803 0.89833411 2.4285807 29990000 0.99728921 -0.62186238 0.016508153 0.89056752 2.4374006 30000000 1.0055524 -0.62253944 0.01659944 0.90237649 2.4348908 Loop time of 16897.2 on 32 procs for 5000000 steps with 123859 atoms Performance: 51132.864 tau/day, 295.908 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 974.72 | 1010.7 | 1112.4 | 87.0 | 5.98 Bond | 1.035 | 2.0563 | 4.9353 | 80.5 | 0.01 Neigh | 9662.9 | 9774.6 | 9825.6 | 36.3 | 57.85 Comm | 3347 | 3613.2 | 3930.6 | 293.3 | 21.38 Output | 127.36 | 127.73 | 129.34 | 3.0 | 0.76 Modify | 1640.3 | 1992.2 | 2250.2 | 398.1 | 11.79 Other | | 376.7 | | | 2.23 Nlocal: 3870.59 ave 3916 max 3810 min Histogram: 2 2 3 0 3 3 10 5 0 4 Nghost: 13021.9 ave 13096 max 12917 min Histogram: 2 0 2 2 5 4 5 7 4 1 Neighs: 9998 ave 10249 max 9751 min Histogram: 2 4 2 3 3 6 5 4 1 2 Total # of neighbors = 319936 Ave neighs/atom = 2.58307 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498639 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j05.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 30000000 1.0055524 -0.62253944 0.01659944 0.90237649 2.4348908 30010000 0.99628348 -0.62132321 0.016568968 0.88965891 2.4212677 30020000 0.99959625 -0.62537972 0.016526121 0.89052868 2.4318297 30030000 1.0035291 -0.62649292 0.016489505 0.89527807 2.4297706 30040000 1.0005907 -0.62242469 0.016462502 0.89491174 2.4405133 30050000 0.99625837 -0.6224788 0.01656375 0.88846045 2.4234983 30060000 1.0015439 -0.62062091 0.016517444 0.89820028 2.4281293 30070000 1.001513 -0.62316773 0.016610524 0.89570021 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0.88799378 2.4243907 34750000 1.0007027 -0.62064531 0.016490197 0.89688675 2.4260168 34760000 0.99860292 -0.62093408 0.016587122 0.89354533 2.4280562 34770000 1.001598 -0.6201202 0.016586148 0.89885076 2.4430632 34780000 1.0031216 -0.61980537 0.016505252 0.90137017 2.4287513 34790000 1.0003951 -0.62291456 0.016504511 0.89417053 2.4282447 34800000 0.99921826 -0.62466838 0.016709961 0.89085687 2.4318466 34810000 1.0043836 -0.62443269 0.016462676 0.89859318 2.4287087 34820000 0.99945712 -0.62299121 0.016457338 0.8926397 2.4347726 34830000 1.0013527 -0.62262866 0.016584186 0.89597242 2.4233106 34840000 1.0000256 -0.61830687 0.016541937 0.89826139 2.4337836 34850000 1.0006792 -0.62050614 0.016566265 0.89706685 2.4379873 34860000 0.99934972 -0.62014753 0.016553124 0.89541807 2.4244211 34870000 0.9978444 -0.62101858 0.016539484 0.89227541 2.4368471 34880000 1.003134 -0.62001671 0.016574832 0.90124702 2.4440483 34890000 1.0017671 -0.6208545 0.01665006 0.89843408 2.4295181 34900000 0.99911063 -0.62044214 0.016556124 0.89476782 2.4313151 34910000 0.99673865 -0.62434857 0.016500497 0.88724783 2.4376457 34920000 0.99841821 -0.6184157 0.016530551 0.89573008 2.4348009 34930000 1.0003294 -0.62434471 0.016580027 0.89271737 2.4261838 34940000 1.0001527 -0.62377934 0.016455898 0.89289351 2.4350736 34950000 1.001996 -0.62352793 0.016575521 0.89602945 2.4325059 34960000 1.0023337 -0.62391345 0.016531326 0.89610633 2.4245444 34970000 0.99710607 -0.62255847 0.016569415 0.88965797 2.439986 34980000 0.99606176 -0.62060683 0.016615229 0.89008897 2.4294114 34990000 0.99740537 -0.61979345 0.016474161 0.89277668 2.4384356 35000000 0.99580008 -0.62332561 0.016584952 0.88694741 2.4273773 Loop time of 16793.3 on 32 procs for 5000000 steps with 123859 atoms Performance: 51449.194 tau/day, 297.738 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 973.85 | 1010.8 | 1105.2 | 85.2 | 6.02 Bond | 1.0049 | 2.046 | 5.3251 | 79.3 | 0.01 Neigh | 9639 | 9745.3 | 9816.7 | 36.7 | 58.03 Comm | 3345.8 | 3581.1 | 3858 | 255.9 | 21.32 Output | 127.17 | 127.48 | 128.41 | 2.0 | 0.76 Modify | 1651.1 | 1954.6 | 2175.3 | 343.5 | 11.64 Other | | 372 | | | 2.22 Nlocal: 3870.59 ave 3927 max 3830 min Histogram: 2 3 5 6 6 4 1 4 0 1 Nghost: 13059.6 ave 13137 max 12990 min Histogram: 1 3 4 5 4 6 3 3 1 2 Neighs: 10021 ave 10371 max 9741 min Histogram: 3 0 5 7 4 8 1 1 0 3 Total # of neighbors = 320673 Ave neighs/atom = 2.58902 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498450 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j06.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 35000000 0.99580008 -0.62332561 0.016584952 0.88694741 2.4273773 35010000 1.0015038 -0.61977056 0.016737812 0.89921077 2.4409251 35020000 0.99987378 -0.6215339 0.01648843 0.8947531 2.4242308 35030000 0.9955403 -0.62286059 0.016652614 0.88709041 2.4313766 35040000 1.0028394 -0.6192855 0.016581105 0.90154254 2.435654 35050000 0.99974095 -0.62241496 0.016609275 0.89379363 2.428933 35060000 1.0002465 -0.62518537 0.016519067 0.89169134 2.4295338 35070000 0.99946608 -0.62306423 0.016642905 0.89276569 2.4266534 35080000 0.99663428 -0.62391929 0.016531075 0.88755113 2.4364736 35090000 1.0015795 -0.62278443 0.016514109 0.89608677 2.4372779 35100000 0.99966056 -0.62268284 0.016567948 0.89336384 2.4261621 35110000 1.0000199 -0.62297215 0.016588643 0.89363416 2.4276668 35120000 1.0022968 -0.62026017 0.016580295 0.89975321 2.4451 35130000 0.99865939 -0.621641 0.016521383 0.89285738 2.4370632 35140000 0.99922949 -0.62149018 0.016674234 0.89401619 2.433164 35150000 0.99739996 -0.62045191 0.016554091 0.89219004 2.4348645 35160000 0.99848476 -0.62079163 0.016644594 0.893568 2.450091 35170000 0.99565078 -0.62244231 0.016628068 0.88764986 2.4379931 35180000 1.0026894 -0.62273542 0.016506786 0.89779327 2.4249839 35190000 0.99966709 -0.62354812 0.016530287 0.89247069 2.4355118 35200000 0.99994144 -0.62279925 0.016458681 0.89355949 2.4235677 35210000 0.99737808 -0.62487486 0.016491628 0.88767181 2.4169895 35220000 0.9985078 -0.62087432 0.01651942 0.89339472 2.4308723 35230000 1.0016155 -0.62234024 0.016455466 0.89652636 2.4465507 35240000 1.0017738 -0.62590285 0.016604153 0.89334992 2.4285206 35250000 1.0011929 -0.62035345 0.016430768 0.8978545 2.4262274 35260000 0.99844774 -0.61988067 0.016504152 0.894283 2.4381901 35270000 0.99989181 -0.62019287 0.016550589 0.89618332 2.4422932 35280000 1.0028373 -0.62081 0.016596203 0.90003007 2.42929 35290000 1.0010715 -0.62321578 0.016446001 0.8948253 2.438262 35300000 1.0066882 -0.62145944 0.016658039 0.90521875 2.4307608 35310000 1.0002453 -0.62168753 0.016602388 0.89527071 2.4350766 35320000 1.0014311 -0.61876216 0.0165863 0.89995865 2.4447383 35330000 1.0041787 -0.621301 0.016547663 0.90150253 2.4338695 35340000 1.0026801 -0.62204634 0.016587774 0.89854948 2.4375682 35350000 0.99805454 -0.62431059 0.016552024 0.88931116 2.42893 35360000 0.99736901 -0.62123406 0.016594085 0.89140146 2.4301426 35370000 1.0000214 -0.6192477 0.016461843 0.89723413 2.4319124 35380000 1.002046 -0.61817113 0.016713564 0.90159934 2.437725 35390000 0.99842488 -0.62348738 0.016518977 0.89065683 2.4346933 35400000 1.0015953 -0.62117701 0.016571869 0.89777562 2.4408624 35410000 1.0027576 -0.62079829 0.016496678 0.89982258 2.446006 35420000 1.0021365 -0.62034583 0.016512946 0.89935977 2.4350288 35430000 1.0005008 -0.62238184 0.01662095 0.89497823 2.4404532 35440000 0.99501054 -0.62052079 0.016568721 0.88855169 2.4295995 35450000 1.0001414 -0.62144351 0.016575882 0.89533237 2.4530298 35460000 0.99995179 -0.61876513 0.016496371 0.89764682 2.4448849 35470000 0.99744408 -0.62264059 0.016599009 0.89011246 2.4389236 35480000 1.0026589 -0.62087847 0.0165711 0.89966885 2.4418417 35490000 0.99833574 -0.61936939 0.016449952 0.89457208 2.4415578 35500000 0.99887145 -0.62055538 0.016521894 0.89426159 2.433664 35510000 1.0002212 -0.62176055 0.01640214 0.89496125 2.435161 35520000 0.99963271 -0.62278253 0.016587247 0.89324167 2.436719 35530000 1.0026958 -0.62205437 0.016585502 0.89856272 2.4444089 35540000 0.99890304 -0.62275875 0.01661311 0.89219682 2.4341426 35550000 0.99615024 -0.62219557 0.016511785 0.88852952 2.4294997 35560000 0.99684689 -0.62237053 0.016457116 0.88934485 2.4394396 35570000 0.99991391 -0.61924427 0.016569986 0.89718446 2.4401226 35580000 1.000785 -0.61952892 0.016523007 0.89815947 2.4318248 35590000 1.0016997 -0.61859284 0.016523124 0.90046776 2.4466611 35600000 0.99817362 -0.62240346 0.016504349 0.89134922 2.4438558 35610000 1.0002096 -0.62330497 0.016448565 0.89344594 2.4317976 35620000 0.99636285 -0.62090871 0.016449192 0.89007269 2.4332431 35630000 0.99573245 -0.62076247 0.016533705 0.88935785 2.4428902 35640000 0.99939428 -0.62123966 0.016547726 0.89438738 2.4324653 35650000 1.0026174 -0.62383651 0.016574396 0.89665184 2.4269979 35660000 0.99833736 -0.62681195 0.016554166 0.88723617 2.4246895 35670000 0.99622843 -0.62109413 0.016523088 0.88975954 2.423617 35680000 1.0020156 -0.62081388 0.016594508 0.89879196 2.4339298 35690000 1.0014059 -0.61893137 0.016586076 0.89975149 2.4413766 35700000 1.0012726 -0.62111243 0.016549021 0.8973333 2.4350229 35710000 0.99943496 -0.62243661 0.016531637 0.89323536 2.4322469 35720000 1.0003643 -0.62049772 0.016651114 0.89668772 2.4314941 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39460000 0.9969231 -0.61777496 0.016544343 0.89414196 2.4372384 39470000 0.99920576 -0.62006899 0.016570314 0.89529786 2.4220778 39480000 1.0034628 -0.62623548 0.016578725 0.89552526 2.4354573 39490000 1.0017195 -0.62004598 0.016537251 0.89905836 2.4360436 39500000 0.99965776 -0.61767132 0.016552829 0.89835605 2.4393079 39510000 0.99778362 -0.62221908 0.016627964 0.89107224 2.4308222 39520000 0.99886193 -0.6201719 0.016457563 0.89456645 2.4358179 39530000 0.99655517 -0.62138679 0.016460984 0.88989488 2.4366813 39540000 1.0038306 -0.62627846 0.01655213 0.89600736 2.4364652 39550000 0.99938956 -0.62419994 0.016540902 0.8914132 2.4260511 39560000 0.99594484 -0.62201358 0.016499092 0.88839071 2.4413419 39570000 1.0002287 -0.61968864 0.016615978 0.89725825 2.4388953 39580000 0.999989 -0.62032877 0.016669479 0.8963121 2.4326765 39590000 1.002094 -0.61938458 0.016557418 0.90030167 2.4440804 39600000 0.99799476 -0.62344715 0.016466108 0.889999 2.4355755 39610000 1.0004707 -0.62397662 0.016628945 0.89334631 2.4340948 39620000 0.99986882 -0.62468065 0.016544511 0.89165498 2.4259801 39630000 0.99557332 -0.62202858 0.016593183 0.88791254 2.4355761 39640000 1.0002398 -0.62310919 0.016496472 0.89373481 2.4446973 39650000 1.0038311 -0.62284413 0.016514882 0.89940519 2.4431821 39660000 0.99712677 -0.62277009 0.016658157 0.88956615 2.4320427 39670000 0.99642105 -0.62223533 0.016558308 0.88894249 2.4190515 39680000 0.99558682 -0.619753 0.016596229 0.8902114 2.4301158 39690000 1.0000625 -0.61939428 0.016625022 0.89731244 2.4319318 39700000 1.0037625 -0.62218827 0.016476785 0.89992018 2.4346519 39710000 1.0030993 -0.62268328 0.016492614 0.89844618 2.4439302 39720000 0.99827515 -0.62073353 0.016585146 0.89325225 2.4395676 39730000 1.0041611 -0.62052258 0.016535513 0.90224236 2.4405493 39740000 0.99999563 -0.62248449 0.016620063 0.8941169 2.4387378 39750000 1.0020109 -0.62251633 0.016558609 0.89704644 2.44368 39760000 0.99629459 -0.6201671 0.016606788 0.8908695 2.4305922 39770000 0.99982688 -0.61979 0.016523944 0.89646215 2.4197033 39780000 0.99809213 -0.62152487 0.016450744 0.89205199 2.4251108 39790000 0.99824445 -0.62163621 0.016624603 0.89234298 2.4349442 39800000 1.0041651 -0.62211108 0.016476353 0.90060076 2.4340736 39810000 1.0018639 -0.62127589 0.01660037 0.8981082 2.4379928 39820000 0.99940371 -0.62452509 0.016515024 0.89108339 2.4264456 39830000 1.0010927 -0.62262216 0.016561276 0.89556611 2.4364141 39840000 1.0011484 -0.6214891 0.016505992 0.8967273 2.4271636 39850000 0.99795427 -0.62436493 0.016562326 0.88911671 2.4318349 39860000 0.99789584 -0.6233773 0.016624274 0.89007864 2.4281001 39870000 1.0018342 -0.62197714 0.016499282 0.89726128 2.4312241 39880000 0.99587524 -0.62142252 0.016544837 0.88892311 2.4320329 39890000 1.0015681 -0.62079572 0.01651303 0.89805734 2.4337368 39900000 1.0027484 -0.62100929 0.016570658 0.89967184 2.4335618 39910000 1.0004399 -0.62017227 0.016666503 0.89714194 2.4308364 39920000 0.99931052 -0.62099048 0.01656949 0.89453268 2.4311286 39930000 1.0010272 -0.62129733 0.016544926 0.89677634 2.4303821 39940000 1.0013681 -0.62204376 0.016613459 0.89660979 2.4430477 39950000 0.99629072 -0.62438298 0.016518075 0.88655911 2.4382431 39960000 0.99845527 -0.62602869 0.016515811 0.88815794 2.4162701 39970000 0.99977075 -0.61881296 0.016618801 0.89744986 2.4431651 39980000 1.0011551 -0.61829649 0.01657402 0.89999807 2.4481009 39990000 1.0017934 -0.6207356 0.016443207 0.89838551 2.4235611 40000000 1.0049425 -0.62124407 0.016518059 0.9026755 2.4410629 Loop time of 17210.5 on 32 procs for 5000000 steps with 123859 atoms Performance: 50201.886 tau/day, 290.520 timesteps/s 99.7% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 975.28 | 1016 | 1110.7 | 97.9 | 5.90 Bond | 1.0032 | 2.1154 | 5.1403 | 79.6 | 0.01 Neigh | 9696.9 | 9798.4 | 9873.5 | 39.4 | 56.93 Comm | 3417.9 | 3678.2 | 3935.4 | 235.4 | 21.37 Output | 130.54 | 138.32 | 370.87 | 355.1 | 0.80 Modify | 1700.8 | 2193.5 | 2450.4 | 342.1 | 12.74 Other | | 384.1 | | | 2.23 Nlocal: 3870.59 ave 3928 max 3775 min Histogram: 1 0 1 1 3 5 10 7 2 2 Nghost: 13058.8 ave 13200 max 12974 min Histogram: 1 5 6 6 6 5 2 0 0 1 Neighs: 9995.94 ave 10266 max 9714 min Histogram: 2 1 5 3 2 8 3 3 4 1 Total # of neighbors = 319870 Ave neighs/atom = 2.58253 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498649 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j07.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 40000000 1.0049425 -0.62124407 0.016518059 0.9026755 2.4410629 40010000 1.0012537 -0.62375086 0.01659984 0.89471748 2.4391536 40020000 1.0026144 -0.62005388 0.016649912 0.90050553 2.4401696 40030000 0.99718439 -0.61971901 0.016617818 0.89266332 2.4376375 40040000 1.0007517 -0.62444708 0.016544009 0.89321236 2.4325994 40050000 0.99948792 -0.62422537 0.01657316 0.89156756 2.4389316 40060000 1.0057718 -0.62335992 0.016514145 0.90179972 2.4308211 40070000 0.99861001 -0.62081764 0.016546775 0.89363205 2.4317282 40080000 1.0027141 -0.62079008 0.016591367 0.89986032 2.4413253 40090000 1.0008139 -0.62189254 0.016515753 0.89583188 2.435447 40100000 1.0006687 -0.62173628 0.016512511 0.89576721 2.4310536 40110000 1.0011453 -0.62429734 0.016524854 0.89393336 2.4254167 40120000 0.99890249 -0.6209244 0.016538606 0.89395585 2.4327032 40130000 1.0026657 -0.62419613 0.016491159 0.89628144 2.4298407 40140000 0.99944134 -0.62382372 0.01661206 0.89193824 2.4319748 40150000 0.99810884 -0.62551271 0.016547866 0.88818633 2.4271893 40160000 1.0000582 -0.62196321 0.016734041 0.89484601 2.4426479 40170000 1.0040599 -0.61916164 0.016636184 0.90355227 2.4436569 40180000 1.0016318 -0.6203353 0.016613202 0.8987135 2.4305354 40190000 1.0020022 -0.62306012 0.016548305 0.89647938 2.4305942 40200000 0.99882577 -0.61879423 0.016534848 0.89596718 2.4389518 40210000 0.99994348 -0.62069033 0.016435046 0.89564783 2.4414011 40220000 1.0009064 -0.61947215 0.016560159 0.8984355 2.4353742 40230000 1.0010481 -0.62597789 0.016633026 0.89221518 2.422751 40240000 0.99812511 -0.61887702 0.016592726 0.89489128 2.4373218 40250000 0.998321 -0.62309651 0.016572243 0.89094515 2.4286133 40260000 0.99865829 -0.62153611 0.016692117 0.89313135 2.423615 40270000 1.0002186 -0.62269702 0.016520349 0.89413915 2.4302131 40280000 1.0022425 -0.62016292 0.01656149 0.89975013 2.4269165 40290000 1.0004516 -0.6201136 0.016560016 0.89711164 2.4341047 40300000 1.0018903 -0.62028796 0.016558081 0.89909341 2.4426383 40310000 1.0028991 -0.62704838 0.016532786 0.89382093 2.4405529 40320000 0.9972294 -0.62455226 0.016641036 0.8879208 2.4334688 40330000 1.0005156 -0.62311395 0.016555723 0.89420309 2.4393855 40340000 0.99932859 -0.62373415 0.016482492 0.89172912 2.4288804 40350000 0.99829666 -0.62217265 0.016645929 0.89190618 2.4260664 40360000 1.0028742 -0.62000229 0.016585867 0.90088267 2.4434036 40370000 0.99796793 -0.62333769 0.016506392 0.89010851 2.4167009 40380000 0.99815896 -0.61850323 0.016521874 0.895245 2.4334248 40390000 0.99796065 -0.62513944 0.016543625 0.88833307 2.4377242 40400000 1.0006985 -0.62369078 0.016503574 0.8938484 2.4345601 40410000 0.99984483 -0.62288475 0.01666698 0.89353736 2.4308862 40420000 1.0028826 -0.6230707 0.016479354 0.89772042 2.4312207 40430000 0.99741605 -0.62125267 0.016596731 0.89145606 2.4252755 40440000 1.0013759 -0.62228405 0.016637812 0.89640544 2.4306515 40450000 1.0019238 -0.6236462 0.016489222 0.89571663 2.4332188 40460000 0.99950909 -0.62373428 0.016446258 0.89196351 2.4252327 40470000 0.99981201 -0.62012204 0.016480338 0.8960642 2.4382584 40480000 0.9982295 -0.61913701 0.016531021 0.89472617 2.4349121 40490000 0.99998831 -0.62271989 0.016515757 0.89376621 2.4266528 40500000 0.9998661 -0.62676593 0.016504583 0.8895257 2.4242362 40510000 0.99766513 -0.61855824 0.016621195 0.89454856 2.4298229 40520000 0.99943661 -0.61998884 0.016484883 0.89563885 2.4408541 40530000 1.0003085 -0.62469046 0.016482675 0.89224284 2.4231793 40540000 0.99994806 -0.61918603 0.01653885 0.89726281 2.4293463 40550000 0.99817695 -0.62415601 0.016427935 0.88952526 2.4257613 40560000 1.0018254 -0.62457128 0.016558608 0.89471333 2.4408061 40570000 1.0005952 -0.62078124 0.016560983 0.89666036 2.439753 40580000 1.0001309 -0.62673884 0.016611845 0.89005719 2.4203796 40590000 0.99865044 -0.62045037 0.016506462 0.89401966 2.425316 40600000 0.99952165 -0.62308629 0.016619359 0.89280345 2.4433979 40610000 1.0000538 -0.61933511 0.016522861 0.89725634 2.4317852 40620000 0.99619539 -0.6216047 0.016533783 0.8892101 2.4373321 40630000 0.99596675 -0.61983437 0.016653053 0.89075674 2.4415814 40640000 0.99989275 -0.62207926 0.016431641 0.89417939 2.4347609 40650000 1.0023879 -0.62307062 0.016643224 0.89714232 2.4333599 40660000 1.0017255 -0.6186095 0.016604739 0.90057136 2.4328455 40670000 0.99823186 -0.62445702 0.016626948 0.88950563 2.4316896 40680000 1.0043332 -0.61854446 0.016483168 0.90442638 2.4390318 40690000 1.0009331 -0.62248424 0.016488866 0.8953922 2.43771 40700000 1.0007505 -0.61874802 0.016668943 0.8990346 2.4342499 40710000 1.0016733 -0.62290915 0.016601104 0.89618972 2.4316792 40720000 1.0016796 -0.62060589 0.016558547 0.89845989 2.4348738 40730000 1.0038395 -0.62305309 0.01663579 0.89932986 2.4371789 40740000 0.99704154 -0.62387087 0.016556301 0.88823567 2.4258316 40750000 1.0012391 -0.62368683 0.016543244 0.89470297 2.4394707 40760000 1.0007612 -0.61827014 0.016527702 0.89938717 2.4426014 40770000 1.0022496 -0.62245439 0.016539947 0.89744787 2.4336321 40780000 1.0009567 -0.62461901 0.016578631 0.89338247 2.4322901 40790000 1.0042385 -0.62166151 0.01657634 0.90126039 2.4329638 40800000 1.0019493 -0.6191589 0.016489448 0.9002424 2.4239619 40810000 1.0007235 -0.62143586 0.016501073 0.8961383 2.4402406 40820000 1.0009717 -0.62574833 0.016548007 0.89224518 2.4403164 40830000 1.0023418 -0.62012715 0.016536575 0.89991 2.4335318 40840000 0.99779387 -0.61908329 0.016776391 0.89437183 2.438703 40850000 0.99985926 -0.62490995 0.01647336 0.8913402 2.4270655 40860000 0.99735741 -0.62186566 0.016498139 0.89065651 2.430658 40870000 1.001247 -0.62038455 0.016629025 0.89810279 2.4429139 40880000 0.99726626 -0.62453975 0.016536326 0.88788389 2.4236698 40890000 0.99867408 -0.62363983 0.016582668 0.89094186 2.4278121 40900000 1.0062344 -0.62299 0.016658183 0.90300753 2.4292857 40910000 1.000649 -0.6229214 0.016569698 0.89460974 2.4334201 40920000 0.99933998 -0.62163917 0.016563461 0.89392216 2.426407 40930000 0.99930872 -0.62148007 0.016556805 0.89402771 2.4499073 40940000 1.0029132 -0.61894018 0.016611732 0.90202924 2.4319394 40950000 1.0025126 -0.62091226 0.016526061 0.89937056 2.4428864 40960000 1.0023455 -0.6228858 0.016614747 0.89723508 2.4346653 40970000 1.0016597 -0.62247748 0.016626378 0.89662637 2.432625 40980000 1.0038983 -0.62045888 0.016546222 0.90192269 2.4333794 40990000 1.001234 -0.62221356 0.016580345 0.89620566 2.4370151 41000000 1.0022064 -0.62438623 0.016585299 0.89549654 2.435412 41010000 1.0016195 -0.61827434 0.016490608 0.90063335 2.4470269 41020000 0.99690281 -0.62416964 0.01658584 0.88775835 2.4304117 41030000 0.99975307 -0.62503188 0.016537749 0.89112337 2.438022 41040000 0.99959571 -0.6245654 0.016658041 0.89147411 2.4363612 41050000 1.0001891 -0.62523149 0.016488168 0.89152817 2.4290147 41060000 1.0015674 -0.62185018 0.01658674 0.89707547 2.4250623 41070000 1.0021292 -0.62413678 0.016545656 0.8955906 2.4303665 41080000 0.99787647 -0.62252306 0.016490235 0.89076979 2.4280532 41090000 1.0011236 -0.62351216 0.016687777 0.89484896 2.4348765 41100000 0.99729973 -0.62215829 0.01655133 0.89033056 2.4221344 41110000 0.99699439 -0.62212285 0.01652838 0.88988504 2.4181457 41120000 1.0034562 -0.62501664 0.016517867 0.89667331 2.4375478 41130000 0.99992939 -0.62007659 0.016511219 0.8963166 2.4382437 41140000 0.99816052 -0.6202172 0.016616101 0.89362759 2.4292069 41150000 1.0004429 -0.62282503 0.016449383 0.89427663 2.4276394 41160000 1.0020995 -0.62039548 0.016483159 0.89922481 2.4402128 41170000 0.99543545 -0.61982834 0.016568168 0.88988095 2.4389918 41180000 1.0033483 -0.61921133 0.016532704 0.90233161 2.4367238 41190000 0.99888847 -0.62204895 0.016606049 0.89287772 2.4251907 41200000 0.99895599 -0.62006462 0.016531437 0.8948887 2.429855 41210000 1.0018625 -0.62652256 0.01654088 0.89279991 2.4311854 41220000 1.0034329 -0.62315275 0.016579016 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0.99956737 -0.62188259 0.01673962 0.89419599 2.4356574 44820000 1.0003619 -0.62315518 0.01660981 0.8939853 2.4468698 44830000 1.0000698 -0.62085132 0.016542385 0.89578372 2.4228533 44840000 0.99999631 -0.62258378 0.016549739 0.89394832 2.4418695 44850000 0.99892385 -0.62286485 0.016549914 0.89205874 2.4392721 44860000 0.9977825 -0.62245978 0.016505806 0.89070769 2.441302 44870000 1.0010917 -0.62212244 0.016563131 0.89606615 2.4427808 44880000 0.99946272 -0.62269361 0.016532799 0.89302117 2.4285981 44890000 0.99849159 -0.62069597 0.016514009 0.89354334 2.4289829 44900000 0.99775421 -0.62506049 0.016613767 0.88817252 2.4340516 44910000 0.99957561 -0.62202477 0.016513858 0.8938404 2.4121869 44920000 0.99685722 -0.62392358 0.016620063 0.88797025 2.4309394 44930000 1.0008329 -0.62228597 0.016624013 0.89557533 2.4481295 44940000 0.99864861 -0.62487459 0.016637681 0.88972392 2.4250108 44950000 1.0017493 -0.61855024 0.01662414 0.90068578 2.4351186 44960000 0.99977272 -0.62308281 0.016558655 0.89312282 2.4385062 44970000 0.99995792 -0.61839098 0.016595898 0.89812969 2.4385578 44980000 0.99774833 -0.62469585 0.016533002 0.88844757 2.4302926 44990000 0.99856371 -0.62035245 0.016555404 0.89403642 2.4297811 45000000 0.9977637 -0.62567963 0.016684694 0.88763853 2.418694 Loop time of 17077.7 on 32 procs for 5000000 steps with 123859 atoms Performance: 50592.180 tau/day, 292.779 timesteps/s 99.7% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 979.99 | 1021.1 | 1117.1 | 98.0 | 5.98 Bond | 1.0107 | 2.1729 | 5.3699 | 76.4 | 0.01 Neigh | 9772.3 | 9868.7 | 9936.2 | 38.0 | 57.79 Comm | 3465.2 | 3684.8 | 3935.6 | 225.5 | 21.58 Output | 127.66 | 127.98 | 129 | 2.1 | 0.75 Modify | 1702.8 | 1978.6 | 2181.5 | 307.5 | 11.59 Other | | 394.4 | | | 2.31 Nlocal: 3870.59 ave 3920 max 3807 min Histogram: 1 1 0 5 4 6 8 3 2 2 Nghost: 13045.5 ave 13116 max 12910 min Histogram: 1 0 2 4 1 2 6 5 6 5 Neighs: 10009.3 ave 10303 max 9647 min Histogram: 1 1 1 3 4 7 10 3 1 1 Total # of neighbors = 320298 Ave neighs/atom = 2.58599 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498643 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j08.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 45000000 0.9977637 -0.62567963 0.016684694 0.88763853 2.418694 45010000 1.0000548 -0.62007782 0.0165323 0.89652454 2.4350773 45020000 1.0021386 -0.62464572 0.016562746 0.89511287 2.4313813 45030000 1.0030185 -0.62069788 0.016595211 0.90041299 2.4236404 45040000 0.99472356 -0.62251206 0.016569554 0.88613079 2.4392685 45050000 1.0015173 -0.62116113 0.016654735 0.89775739 2.4334156 45060000 0.99867737 -0.62528879 0.016511733 0.88922691 2.4366404 45070000 1.0034269 -0.62046256 0.016532801 0.90119845 2.4332434 45080000 1.0002977 -0.61894312 0.016556847 0.8980481 2.4365756 45090000 1.003448 -0.61955188 0.016506988 0.90211502 2.4476853 45100000 1.0011137 -0.62108982 0.016639664 0.89720826 2.4409853 45110000 1.0020142 -0.62136767 0.016661674 0.89830324 2.4259479 45120000 1.0001332 -0.61421528 0.016641345 0.90261376 2.4374489 45130000 1.000798 -0.61534104 0.016624053 0.90246787 2.4338213 45140000 1.0001526 -0.62191485 0.016613211 0.89491508 2.4274565 45150000 1.0007727 -0.61974786 0.016627371 0.89802638 2.4383302 45160000 1.002409 -0.62788604 0.016470139 0.89218552 2.4392928 45170000 1.0025434 -0.62392971 0.016531231 0.89640453 2.4245184 45180000 1.0028808 -0.62296975 0.01647635 0.89781564 2.4312792 45190000 1.0005508 -0.62217364 0.016534899 0.89517533 2.4291201 45200000 1.0003286 -0.62172798 0.016533208 0.89528597 2.4394085 45210000 0.99935866 -0.62095429 0.016514509 0.89458611 2.4297031 45220000 1.0016654 -0.62277483 0.016539405 0.89625058 2.4201325 45230000 1.0003315 -0.6208801 0.016559775 0.89616484 2.4308334 45240000 1.0003466 -0.62230743 0.016533208 0.8947336 2.4319008 45250000 1.002715 -0.62367006 0.016559401 0.89694976 2.4288049 45260000 0.9987603 -0.62025592 0.016602863 0.8944753 2.4230056 45270000 0.99917918 -0.62296063 0.016477628 0.89227367 2.4262878 45280000 0.99998886 -0.62152838 0.016532797 0.89497561 2.4430022 45290000 1.0057136 -0.62072566 0.016509895 0.90434248 2.4250174 45300000 0.99634756 -0.6223892 0.016628512 0.88874859 2.431238 45310000 1.0013426 -0.61886697 0.016612245 0.89974705 2.4407549 45320000 0.99944196 -0.62140594 0.016611143 0.89435604 2.4282625 45330000 0.99897033 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45490000 1.003322 -0.62032882 0.016473407 0.90111537 2.4229719 45500000 1.0005877 -0.62295761 0.016562527 0.8944743 2.4327817 45510000 0.9998667 -0.62208417 0.016639486 0.89434326 2.4153371 45520000 1.0038933 -0.62239524 0.016548972 0.89998152 2.4323929 45530000 0.99730684 -0.62031113 0.016537229 0.89217428 2.4307265 45540000 1.0029211 -0.62094697 0.016647715 0.90007029 2.4403176 45550000 0.99853376 -0.62101675 0.016586929 0.89335873 2.4327023 45560000 0.99927301 -0.62445935 0.016460618 0.89089869 2.4319718 45570000 1.0017122 -0.62550252 0.01652603 0.89357974 2.4327083 45580000 0.99607169 -0.62062503 0.016524229 0.88999467 2.4336254 45590000 1.0006381 -0.62500406 0.016653543 0.89259452 2.4321331 45600000 0.99817857 -0.62151594 0.016641729 0.89238156 2.432235 45610000 0.99862185 -0.62092124 0.016652585 0.89365202 2.4229008 45620000 0.99756055 -0.62144924 0.01652621 0.89140571 2.4322096 45630000 1.0015575 -0.62403391 0.016486128 0.89477629 2.4275032 45640000 1.0006543 -0.62240176 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0.016581899 0.89659617 2.440421 49240000 0.99527009 -0.62259588 0.016478566 0.88677576 2.420744 49250000 0.99992889 -0.62232608 0.016514484 0.89406963 2.4284462 49260000 0.9980259 -0.62067181 0.016571978 0.89292694 2.4442015 49270000 0.99948178 -0.61901606 0.016561019 0.89675553 2.4351457 49280000 1.001524 -0.62137472 0.016624213 0.89752332 2.4413453 49290000 0.99988091 -0.62216895 0.016559251 0.89419956 2.4356076 49300000 0.99941475 -0.62300133 0.016656189 0.89276488 2.4381434 49310000 1.0042997 -0.62230117 0.016567456 0.90070371 2.4365388 49320000 0.99849323 -0.61954882 0.01651496 0.89469389 2.4341914 49330000 1.0023688 -0.62349035 0.016529593 0.89658025 2.4284495 49340000 1.0007958 -0.62023355 0.016611385 0.89755941 2.4368226 49350000 0.99957284 -0.62235675 0.01651497 0.89350537 2.4150768 49360000 0.99685222 -0.62158344 0.01672603 0.89040884 2.4363551 49370000 0.99972542 -0.62014523 0.016537118 0.89596791 2.4389473 49380000 1.0001286 -0.62136425 0.016458581 0.89527509 2.4353638 49390000 1.0021462 -0.6223174 0.016498028 0.89738773 2.440719 49400000 0.99947896 -0.6213826 0.016538652 0.89436239 2.4430914 49410000 1.0001913 -0.62393555 0.016647972 0.89298719 2.4333635 49420000 1.0013346 -0.6217208 0.01647213 0.8967411 2.4420401 49430000 0.99987503 -0.62024468 0.016553757 0.89610951 2.4283633 49440000 0.99755123 -0.62297075 0.016678805 0.89002281 2.429108 49450000 1.0015909 -0.62447615 0.016585259 0.89448327 2.4294631 49460000 1.0013163 -0.6247915 0.01648872 0.89365949 2.4273155 49470000 0.99940853 -0.62329364 0.016585091 0.89239215 2.4205227 49480000 1.00089 -0.62028722 0.016668141 0.89770386 2.4373475 49490000 1.0006933 -0.62193305 0.016526662 0.8956215 2.4412782 49500000 1.0039135 -0.62261208 0.016551744 0.89979776 2.4312698 49510000 0.99510038 -0.6202082 0.016540798 0.88897111 2.4318523 49520000 1.0029843 -0.62430746 0.016502432 0.89665934 2.4338588 49530000 0.99936646 -0.62070244 0.016509506 0.89484465 2.436279 49540000 0.99839279 -0.61989242 0.016539208 0.89422389 2.4285406 49550000 0.99980076 -0.62611869 0.016649645 0.89021999 2.4426295 49560000 1.0007809 -0.62055209 0.016525315 0.89713243 2.4293719 49570000 0.99924019 -0.62390583 0.016523412 0.89146577 2.4247712 49580000 1.0038153 -0.62423944 0.016566036 0.89803738 2.431396 49590000 1.0010154 -0.62016881 0.01655636 0.89789849 2.4326427 49600000 1.0012694 -0.61957684 0.01652715 0.89884233 2.4367389 49610000 0.9982805 -0.61843999 0.016543357 0.89551203 2.4350725 49620000 1.0036166 -0.62020242 0.016470555 0.90168095 2.4501887 49630000 1.0011794 -0.61921601 0.016653647 0.89919462 2.4478872 49640000 1.0011978 -0.61997855 0.016652083 0.89845818 2.4460269 49650000 0.99882042 -0.62010008 0.016508571 0.89462703 2.4430923 49660000 0.99757723 -0.62328919 0.016620646 0.88968522 2.4326026 49670000 1.0000048 -0.6203321 0.016605601 0.89626862 2.4331134 49680000 0.99891953 -0.62062461 0.016527761 0.89427034 2.439665 49690000 1.0005188 -0.6218667 0.016594909 0.89549426 2.4358423 49700000 0.99947057 -0.62298501 0.01654396 0.8927527 2.4339997 49710000 0.99987185 -0.62236326 0.016568295 0.8940007 2.4369507 49720000 1.0036888 -0.62598299 0.016640592 0.89617862 2.429124 49730000 0.99961403 -0.61956949 0.016532787 0.89637224 2.431174 49740000 0.99621437 -0.62066922 0.016490423 0.8901307 2.4272652 49750000 0.99945169 -0.62419214 0.016548251 0.89152155 2.437628 49760000 1.0014809 -0.61936568 0.016455709 0.89929919 2.4385483 49770000 1.0011773 -0.62271993 0.016609123 0.89564308 2.4287447 49780000 1.0003137 -0.62522163 0.016546743 0.89178348 2.4227338 49790000 1.0045672 -0.62214755 0.016656589 0.90134775 2.4335085 49800000 1.0007743 -0.62356718 0.016577564 0.89415973 2.4472221 49810000 0.99700647 -0.61969456 0.016629069 0.89243214 2.4385327 49820000 1.0013483 -0.62133136 0.016526565 0.89720552 2.4318659 49830000 0.99868015 -0.62041535 0.016556736 0.89414952 2.4245961 49840000 1.0016895 -0.61982114 0.016494913 0.89919591 2.4491382 49850000 0.99850508 -0.6220516 0.016590652 0.89228459 2.4325079 49860000 0.99624431 -0.62027718 0.016491983 0.8905692 2.4165509 49870000 0.99824996 -0.62263425 0.016511432 0.89124003 2.4377861 49880000 1.0046479 -0.62177569 0.016609197 0.90179315 2.4214871 49890000 0.99882441 -0.62061084 0.016607547 0.89422122 2.4323588 49900000 1.001195 -0.61842953 0.016462424 0.89981325 2.4420668 49910000 0.99962546 -0.6211595 0.016550008 0.89481659 2.4362313 49920000 1.0008136 -0.61480708 0.016483892 0.9028851 2.4264361 49930000 0.99906659 -0.62555934 0.016575666 0.8896041 2.4257705 49940000 0.99867767 -0.62046592 0.016572516 0.89411101 2.4274616 49950000 0.99632074 -0.620105 0.016616434 0.89098048 2.4294607 49960000 0.99748709 -0.62109696 0.016470741 0.89159233 2.4318807 49970000 0.99915083 -0.62560328 0.016501301 0.88961217 2.4195765 49980000 0.99857033 -0.62159321 0.016698143 0.89294833 2.4310434 49990000 0.99605311 -0.6253706 0.016635014 0.88533202 2.4225763 50000000 1.0024775 -0.62092929 0.016438463 0.89921333 2.4418102 Loop time of 16794.1 on 32 procs for 5000000 steps with 123859 atoms Performance: 51446.745 tau/day, 297.724 timesteps/s 99.7% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.72 | 1010.3 | 1105.2 | 96.3 | 6.02 Bond | 1.0016 | 2.0542 | 5.293 | 76.7 | 0.01 Neigh | 9705.9 | 9803.8 | 9887.7 | 39.4 | 58.38 Comm | 3320.1 | 3546.8 | 3811.2 | 242.8 | 21.12 Output | 127.38 | 127.68 | 128.7 | 2.1 | 0.76 Modify | 1655.8 | 1935.7 | 2144.2 | 325.7 | 11.53 Other | | 367.7 | | | 2.19 Nlocal: 3870.59 ave 3903 max 3817 min Histogram: 1 2 1 5 1 3 5 3 5 6 Nghost: 13043.6 ave 13113 max 12917 min Histogram: 1 1 0 2 2 5 6 8 4 3 Neighs: 10004.2 ave 10177 max 9760 min Histogram: 3 1 2 2 1 4 7 6 3 3 Total # of neighbors = 320134 Ave neighs/atom = 2.58466 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498610 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j09.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 50000000 1.0024775 -0.62092929 0.016438463 0.89921333 2.4418102 50010000 0.99732985 -0.62235853 0.016542727 0.89016689 2.4351807 50020000 1.0009506 -0.6229332 0.016607967 0.89508851 2.4336018 50030000 1.0001623 -0.62401727 0.016475205 0.89268932 2.4304371 50040000 1.0021926 -0.6228216 0.01651354 0.89696863 2.4352668 50050000 1.0003062 -0.62042574 0.016519785 0.89654121 2.4394115 50060000 1.0013283 -0.62036161 0.016567364 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0.016600561 0.89182344 2.4360523 54740000 0.99992986 -0.62151367 0.016486737 0.89485575 2.4483647 54750000 0.99828529 -0.62291694 0.016502326 0.89100123 2.4365502 54760000 1.00363 -0.62122474 0.016601952 0.90081008 2.4310291 54770000 0.99825903 -0.62376764 0.016638824 0.89024764 2.4406294 54780000 0.99841512 -0.62181448 0.016671206 0.89246732 2.423985 54790000 1.0008208 -0.62235119 0.016481124 0.89534906 2.4357827 54800000 1.0029114 -0.61806604 0.016576632 0.90286562 2.444845 54810000 1.0004586 -0.62437794 0.016644761 0.89294254 2.4273139 54820000 0.99513981 -0.62403847 0.016663281 0.88532248 2.4257659 54830000 1.002949 -0.62213941 0.016513867 0.89878583 2.4321292 54840000 0.99781264 -0.62071475 0.016561034 0.89255315 2.4274573 54850000 0.99739948 -0.62245492 0.016613694 0.89024592 2.4281101 54860000 1.0016817 -0.62395415 0.016625 0.89518133 2.428226 54870000 1.0009997 -0.62268871 0.016593416 0.89539207 2.4380507 54880000 1.000799 -0.62241681 0.016589384 0.89535894 2.4252413 54890000 0.99841605 -0.61884756 0.016531412 0.89529584 2.4191366 54900000 1.0011251 -0.6203515 0.016610827 0.89793485 2.4412216 54910000 0.99944995 -0.62373298 0.016666369 0.89209621 2.4380221 54920000 1.0038013 -0.61887744 0.016568814 0.90338119 2.4475976 54930000 0.99990864 -0.62647737 0.016571472 0.88994495 2.4286734 54940000 0.99973186 -0.62349954 0.016630572 0.89271672 2.4307039 54950000 0.99985086 -0.62052264 0.016577179 0.89581872 2.4304378 54960000 0.99912354 -0.62068396 0.01648838 0.89447762 2.4297335 54970000 0.99778341 -0.62405874 0.016710874 0.88931517 2.4291433 54980000 0.99524941 -0.62335381 0.016594329 0.88610258 2.4313242 54990000 0.99762701 -0.62195138 0.016497604 0.89097465 2.4417527 55000000 1.0006406 -0.62395603 0.016526982 0.8935198 2.4295813 Loop time of 16606.8 on 32 procs for 5000000 steps with 123859 atoms Performance: 52026.797 tau/day, 301.081 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 966.22 | 1007 | 1092.3 | 93.6 | 6.06 Bond | 0.98467 | 2.0235 | 4.8779 | 78.4 | 0.01 Neigh | 9612.4 | 9706.8 | 9796.6 | 39.1 | 58.45 Comm | 3268.7 | 3485.4 | 3730.1 | 228.6 | 20.99 Output | 127.38 | 127.68 | 128.73 | 2.1 | 0.77 Modify | 1651 | 1915.5 | 2107.1 | 300.7 | 11.53 Other | | 362.5 | | | 2.18 Nlocal: 3870.59 ave 3911 max 3810 min Histogram: 2 2 1 2 3 4 5 5 3 5 Nghost: 13044.3 ave 13118 max 12963 min Histogram: 3 0 2 5 3 5 8 3 1 2 Neighs: 9987.06 ave 10209 max 9628 min Histogram: 2 0 1 1 6 3 6 6 2 5 Total # of neighbors = 319586 Ave neighs/atom = 2.58024 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498667 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom ${all_dump} all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i${i}.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j${j}.lammpstrj.gz dump D_all all atom 20000 all.i4.j10.lammpstrj.gz dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.4 run 5000000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.7 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 55000000 1.0006406 -0.62395603 0.016526982 0.8935198 2.4295813 55010000 0.99862002 -0.62198625 0.016527163 0.89245885 2.4419459 55020000 0.99857198 -0.62255895 0.016510856 0.89179779 2.4373216 55030000 0.99529243 -0.61878262 0.016544955 0.89068893 2.4340816 55040000 1.0008919 -0.62187425 0.016645914 0.89609739 2.4262855 55050000 0.99988455 -0.62156229 0.016544579 0.894797 2.4391002 55060000 1.0048915 -0.62020264 0.016542238 0.90366464 2.4366896 55070000 0.99792204 -0.62223281 0.016589205 0.89122737 2.4303127 55080000 1.0001378 -0.62307914 0.016483398 0.89359877 2.4394601 55090000 1.0003566 -0.61928487 0.016518463 0.89775639 2.4327028 55100000 0.99971023 -0.62518532 0.016517585 0.89088551 2.4168388 55110000 0.99840936 -0.62275116 0.016499645 0.89135043 2.4335284 55120000 0.99873196 -0.62222273 0.016600808 0.89246393 2.4409608 55130000 1.001371 -0.62646706 0.016462302 0.89203968 2.4231412 55140000 0.99993173 -0.62136975 0.016550773 0.89506651 2.4407563 55150000 0.99914814 -0.61870784 0.016618988 0.89662125 2.4347796 55160000 0.99866669 -0.6229782 0.016538248 0.89154799 2.4136588 55170000 0.99967906 -0.62292801 0.016474832 0.89305331 2.4393857 55180000 1.0010135 -0.6237407 0.016607572 0.89437497 2.4337452 55190000 1.0019817 -0.61828113 0.016512353 0.90119158 2.4412356 55200000 0.99998785 -0.62181935 0.016548581 0.89469889 2.4373973 55210000 0.99925797 -0.624062 0.016590766 0.89140362 2.43029 55220000 0.99998281 -0.61792074 0.016589794 0.89863116 2.4432987 55230000 0.99663081 -0.62375542 0.016489462 0.88766819 2.4245716 55240000 0.99818582 -0.62185201 0.016512423 0.89192706 2.4156933 55250000 0.99841932 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2.428807 55410000 1.0034584 -0.62135598 0.016664993 0.90048443 2.4378333 55420000 1.0008992 -0.61972893 0.016529544 0.89813726 2.4354145 55430000 1.0001303 -0.62125389 0.016484025 0.89541353 2.4258861 55440000 1.0033987 -0.62007656 0.016547683 0.90155702 2.4331748 55450000 0.99642543 -0.61805073 0.016519513 0.89309487 2.4360423 55460000 0.99954378 -0.62194517 0.016510288 0.89386868 2.4368963 55470000 0.9987529 -0.62271898 0.016509484 0.89190776 2.4283038 55480000 0.99832956 -0.62310981 0.016571215 0.89094365 2.4327256 55490000 0.99873329 -0.620467 0.016561182 0.89418202 2.4279352 55500000 0.99845113 -0.62312163 0.016515641 0.89105861 2.4255254 55510000 1.0038582 -0.6210717 0.016517777 0.90122125 2.4426176 55520000 1.0028438 -0.61772889 0.01660973 0.90313435 2.4367788 55530000 1.0006356 -0.62405214 0.016429805 0.89331901 2.4318994 55540000 0.99890929 -0.62095958 0.016592356 0.89398461 2.4335549 55550000 1.0008703 -0.62277376 0.016515442 0.89503507 2.4280835 55560000 1.0024806 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0.016484497 0.89845769 2.427496 55880000 1.0000045 -0.62213104 0.016508066 0.89437172 2.4310733 55890000 1.0012077 -0.62342261 0.016559441 0.89493623 2.4302385 55900000 1.0000545 -0.61825622 0.01658456 0.89839803 2.4356667 55910000 1.001884 -0.62201395 0.016595695 0.89739566 2.4434941 55920000 1.0014753 -0.62242683 0.016531536 0.89630551 2.4383395 55930000 0.99979689 -0.62222141 0.016504737 0.89396655 2.4331797 55940000 1.0000015 -0.62395605 0.016684895 0.89271891 2.4179472 55950000 1.0002813 -0.62567937 0.01645941 0.89118982 2.4255132 55960000 1.0036842 -0.62070895 0.016532521 0.9013377 2.435205 55970000 1.0004886 -0.6190308 0.0164453 0.89813524 2.4246549 55980000 0.99682088 -0.62502579 0.016566735 0.8867602 2.4193933 55990000 1.000839 -0.62015101 0.016611206 0.89770651 2.4499915 56000000 1.0008565 -0.62240639 0.016488832 0.89535509 2.4340814 56010000 1.0014788 -0.62142093 0.016608729 0.8973938 2.4357139 56020000 0.99997132 -0.61937795 0.016662132 0.89722905 2.4396511 56030000 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0.016613575 0.89857111 2.4436932 59770000 0.99878646 -0.62169861 0.016619587 0.89308858 2.4258581 59780000 0.99944256 -0.62005937 0.016470552 0.89556292 2.4419566 59790000 1.0004654 -0.62256294 0.016575473 0.89469846 2.4291392 59800000 1.0015683 -0.62627678 0.016630685 0.89269428 2.4194872 59810000 0.99713282 -0.61938197 0.016545016 0.8928502 2.4366748 59820000 0.99809754 -0.62139197 0.016521636 0.89226389 2.4275682 59830000 0.99984346 -0.6239386 0.016538354 0.89235283 2.42931 59840000 1.0010117 -0.62108804 0.016551789 0.89696923 2.42188 59850000 1.0036577 -0.62167449 0.016514471 0.90031436 2.4373146 59860000 0.99920712 -0.62277183 0.016496449 0.8925232 2.4401034 59870000 0.99855007 -0.62461451 0.016513333 0.88971184 2.4433888 59880000 1.0010155 -0.62274961 0.016612441 0.89537399 2.4378832 59890000 1.0038938 -0.62347 0.016491919 0.89885043 2.424928 59900000 0.99988773 -0.62132716 0.016576648 0.89506898 2.4326042 59910000 1.0014015 -0.62070224 0.016595551 0.89798342 2.4281864 59920000 0.99954138 -0.62147916 0.01656187 0.89438267 2.4366276 59930000 1.0002592 -0.62101026 0.016593795 0.89596018 2.4280897 59940000 0.99969416 -0.62335405 0.016520091 0.89269517 2.4238528 59950000 1.0005428 -0.624205 0.016703793 0.89330087 2.4310432 59960000 1.0020692 -0.62060318 0.016508851 0.89899728 2.4351235 59970000 1.0022288 -0.62303006 0.016568637 0.89686957 2.4377786 59980000 0.99978504 -0.62129668 0.016592286 0.89496106 2.4239439 59990000 1.0059974 -0.62661145 0.016541977 0.89891441 2.4218103 60000000 1.0037357 -0.62252473 0.016535445 0.89960205 2.4353291 Loop time of 16953.4 on 32 procs for 5000000 steps with 123859 atoms Performance: 50963.188 tau/day, 294.926 timesteps/s 99.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 965.64 | 1006.9 | 1108.6 | 110.6 | 5.94 Bond | 0.96827 | 1.9584 | 4.4977 | 70.2 | 0.01 Neigh | 9868.7 | 9967 | 10053 | 37.2 | 58.79 Comm | 3314.3 | 3516.3 | 3768.1 | 221.8 | 20.74 Output | 128.69 | 128.99 | 130.11 | 2.2 | 0.76 Modify | 1667.9 | 1942.7 | 2130.2 | 299.3 | 11.46 Other | | 389.5 | | | 2.30 Nlocal: 3870.59 ave 3931 max 3809 min Histogram: 1 2 2 5 4 9 4 2 2 1 Nghost: 13047 ave 13146 max 12963 min Histogram: 2 3 1 6 6 8 2 2 0 2 Neighs: 10001.6 ave 10277 max 9629 min Histogram: 1 0 3 4 6 3 5 3 4 3 Total # of neighbors = 320051 Ave neighs/atom = 2.58399 Ave special neighs/atom = 0.00159859 Neighbor list builds = 498702 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop #After this loop, the systems evolves 5.1*10E7 timesteps undump D_bug write_data all.n${n_bug}.nc${n_crowd}.data write_data all.n100.nc${n_crowd}.data write_data all.n100.nc123759.data write_restart ./restart_after.i${i} write_restart ./restart_after.i4 Total wall time: 57:27:26