diff --git a/examples/multi/data.powerlaw b/examples/multi/data.powerlaw index 8d1239f18b..2ce54cf4a6 100755 --- a/examples/multi/data.powerlaw +++ b/examples/multi/data.powerlaw @@ -10,20006 +10,20006 @@ LAMMPS data file via write_data, version 24 Dec 2020, timestep = 400000 Atoms # sphere -5 1 53.3452 1 24.11983771564243 68.3864105656564 0 0 0 0 -16 1 27.0148 1 44.452300814629524 34.553717084559324 0 0 0 0 -17 1 25.5929 1 68.38354504971392 54.06475170935992 0 0 0 0 -37 1 16.0333 1 21.245215917793043 25.77572727368242 0 0 0 0 -8263 1 1.097 1 11.708192742157616 17.87628382394025 0 1 0 0 -3384 1 1.72 1 50.90886093789832 62.30285871322583 0 0 0 0 -1246 1 2.857 1 48.42720785177107 19.125614604813737 0 0 1 0 -163 1 7.4543 1 52.92059018138831 11.758077886663509 0 0 0 0 -166 1 7.4036 1 52.22842193013173 57.14032835838031 0 0 0 0 -168 1 7.3782 1 67.8997369874434 37.71308832601801 0 0 0 0 -6557 1 1.2369 1 11.295799175061966 44.30117186186906 0 1 0 0 -208 1 6.6527 1 61.1259176496811 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b/examples/multi/in.powerlaw index 90fc7aae3c..213aa3544e 100755 --- a/examples/multi/in.powerlaw +++ b/examples/multi/in.powerlaw @@ -15,19 +15,19 @@ comm_modify mode multi vel yes reduce/multi # granular potential pair_style granular -pair_coeff * * hooke 1.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity +pair_coeff * * hooke 20.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity # fixes fix 1 all nve/sphere fix 2 all enforce2d -fix 3 all deform 1 xy erate 2e-4 +fix 3 all deform 1 xy erate 1e-4 -# dump 1 all custom 2000 dump.granular id x y z radius +# dump 1 all custom 20000 dump.granular id x y z radius thermo_style custom step temp epair etotal press vol pxy thermo 1000 timestep 0.005 -run 100000 +run 200000 diff --git a/examples/multi/log.30Nov20.powerlaw.intel.1 b/examples/multi/log.30Nov20.powerlaw.intel.1 index 81b116ddd4..d0ed6e2685 100644 --- a/examples/multi/log.30Nov20.powerlaw.intel.1 +++ b/examples/multi/log.30Nov20.powerlaw.intel.1 @@ -1,12 +1,12 @@ LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:97) using 1 OpenMP thread(s) per MPI task -# Big colloid particles and small LJ particles +# Shear power-law distributed granular particles units lj atom_style sphere dimension 2 -read_data data +read_data data.powerlaw Reading data file ... triclinic box = (9.9514336 9.9514336 0.0000000) to (331.81396 331.81396 1.0000000) with tilt (0.0000000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid @@ -28,22 +28,22 @@ comm_modify mode multi vel yes reduce/multi # granular potential pair_style granular -pair_coeff * * hooke 1.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity +pair_coeff * * hooke 20.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity # fixes fix 1 all nve/sphere fix 2 all enforce2d -fix 3 all deform 1 xy erate 2e-4 +fix 3 all deform 1 xy erate 1e-4 -# dump 1 all custom 2000 dump.granular id x y z radius +# dump 1 all custom 20000 dump.granular id x y z radius thermo_style custom step temp epair etotal press vol pxy thermo 1000 timestep 0.005 -run 100000 +run 200000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -56,136 +56,236 @@ Neighbor list info ... pair build: half/size/multi/newton/tri stencil: half/multi/2d/tri bin: multi -Per MPI rank memory allocation (min/avg/max) = 14.76 | 14.76 | 14.76 Mbytes +Per MPI rank memory allocation (min/avg/max) = 14.77 | 14.77 | 14.77 Mbytes Step Temp E_pair TotEng Press Volume Pxy - 0 0.00014649953 0 0.00014648488 0.027643657 103595.49 -0.0014952693 - 1000 0.00014726802 0 0.00014725329 0.029388139 103595.49 -0.00172238 - 2000 0.00014880425 0 0.00014878937 0.029608995 103595.49 -0.0023614491 - 3000 0.00015154766 0 0.0001515325 0.029668747 103595.49 -0.0029243775 - 4000 0.00015547813 0 0.00015546258 0.029662951 103595.49 -0.0034433688 - 5000 0.00015919808 0 0.00015918216 0.02988062 103595.49 -0.0037443111 - 6000 0.00016272902 0 0.00016271275 0.029776943 103595.49 -0.0042445445 - 7000 0.00016666322 0 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103595.49 -0.090238994 + 139000 0.00069748073 0 0.00069741098 0.55734587 103595.49 -0.090118549 + 140000 0.00071065284 0 0.00071058177 0.55711669 103595.49 -0.090336074 + 141000 0.00070994204 0 0.00070987104 0.55638115 103595.49 -0.089917062 + 142000 0.00071514386 0 0.00071507235 0.55614391 103595.49 -0.090392071 + 143000 0.00071334667 0 0.00071327533 0.55640687 103595.49 -0.091256718 + 144000 0.00069553102 0 0.00069546147 0.55705702 103595.49 -0.091761396 + 145000 0.00068849503 0 0.00068842618 0.55692035 103595.49 -0.091895738 + 146000 0.00068407816 0 0.00068400975 0.55660026 103595.49 -0.092191588 + 147000 0.00069521557 0 0.00069514605 0.55556456 103595.49 -0.092354739 + 148000 0.00068349281 0 0.00068342446 0.55537498 103595.49 -0.092914636 + 149000 0.00067959644 0 0.00067952848 0.55537695 103595.49 -0.093738463 + 150000 0.00067100566 0 0.00067093856 0.55544851 103595.49 -0.094104003 + 151000 0.00068044722 0 0.00068037917 0.5554655 103595.49 -0.094943239 + 152000 0.00068109012 0 0.00068102201 0.55585405 103595.49 -0.095355111 + 153000 0.00068666181 0 0.00068659314 0.55501583 103595.49 -0.095234652 + 154000 0.00068283406 0 0.00068276578 0.55644996 103595.49 -0.095902623 + 155000 0.00069836346 0 0.00069829363 0.55747472 103595.49 -0.096978444 + 156000 0.00072807264 0 0.00072799984 0.55807332 103595.49 -0.097415305 + 157000 0.00077300609 0 0.00077292879 0.55871196 103595.49 -0.098034508 + 158000 0.00081631408 0 0.00081623245 0.558479 103595.49 -0.09825722 + 159000 0.00079291984 0 0.00079284054 0.55784788 103595.49 -0.097758094 + 160000 0.0008203256 0 0.00082024357 0.55700259 103595.49 -0.097519328 + 161000 0.00081471235 0 0.00081463087 0.556622 103595.49 -0.097787992 + 162000 0.00080692462 0 0.00080684393 0.5566795 103595.49 -0.097210216 + 163000 0.00081149678 0 0.00081141564 0.55596697 103595.49 -0.097517476 + 164000 0.00081577795 0 0.00081569637 0.55569684 103595.49 -0.096908869 + 165000 0.00084604988 0 0.00084596528 0.55492052 103595.49 -0.095481627 + 166000 0.00082198923 0 0.00082190703 0.5552628 103595.49 -0.09477531 + 167000 0.00084903108 0 0.00084894618 0.55477991 103595.49 -0.094758799 + 168000 0.00081613582 0 0.00081605421 0.55508416 103595.49 -0.094804088 + 169000 0.00083341061 0 0.00083332727 0.55476794 103595.49 -0.094519882 + 170000 0.00077835092 0 0.00077827308 0.55516626 103595.49 -0.094843673 + 171000 0.00074843733 0 0.00074836249 0.55417469 103595.49 -0.094731356 + 172000 0.0007425125 0 0.00074243825 0.55431854 103595.49 -0.095174333 + 173000 0.00074144093 0 0.00074136678 0.55429464 103595.49 -0.094982598 + 174000 0.00072375323 0 0.00072368086 0.55421045 103595.49 -0.09489531 + 175000 0.0007270779 0 0.00072700519 0.55413607 103595.49 -0.094197685 + 176000 0.00071114682 0 0.00071107571 0.55342226 103595.49 -0.093083865 + 177000 0.00069325125 0 0.00069318193 0.55441386 103595.49 -0.093289572 + 178000 0.00067686202 0 0.00067679434 0.55504892 103595.49 -0.093512587 + 179000 0.00068326039 0 0.00068319206 0.55519365 103595.49 -0.093974329 + 180000 0.00075070045 0 0.00075062538 0.55415541 103595.49 -0.09327459 + 181000 0.00077670344 0 0.00077662577 0.55328725 103595.49 -0.092373689 + 182000 0.00077422781 0 0.00077415038 0.553131 103595.49 -0.092353979 + 183000 0.00080250542 0 0.00080242517 0.5519122 103595.49 -0.091897169 + 184000 0.00081235214 0 0.00081227091 0.55172769 103595.49 -0.091906209 + 185000 0.00078879443 0 0.00078871555 0.55145488 103595.49 -0.091198506 + 186000 0.00078497746 0 0.00078489896 0.55202944 103595.49 -0.091674987 + 187000 0.00079483049 0 0.000794751 0.55278073 103595.49 -0.092508295 + 188000 0.00079056756 0 0.0007904885 0.55362903 103595.49 -0.092801369 + 189000 0.00079162262 0 0.00079154346 0.55429061 103595.49 -0.092964781 + 190000 0.00078121133 0 0.00078113321 0.55386716 103595.49 -0.092689851 + 191000 0.00076574893 0 0.00076567235 0.5546533 103595.49 -0.093414672 + 192000 0.00076215201 0 0.0007620758 0.55503049 103595.49 -0.093986391 + 193000 0.00075652635 0 0.0007564507 0.55477696 103595.49 -0.094417347 + 194000 0.00075725781 0 0.00075718208 0.55457687 103595.49 -0.094241721 + 195000 0.0007434693 0 0.00074339496 0.55471575 103595.49 -0.094102015 + 196000 0.00073792493 0 0.00073785114 0.55463671 103595.49 -0.094452279 + 197000 0.00074673445 0 0.00074665978 0.55459327 103595.49 -0.09463863 + 198000 0.00072734835 0 0.00072727561 0.55514628 103595.49 -0.094622434 + 199000 0.00071846919 0 0.00071839734 0.55501969 103595.49 -0.094414887 + 200000 0.00072384651 0 0.00072377412 0.55533335 103595.49 -0.094159469 +Loop time of 443.321 on 1 procs for 200000 steps with 10000 atoms -Performance: 184845.371 tau/day, 427.883 timesteps/s +Performance: 194892.839 tau/day, 451.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 193.18 | 193.18 | 193.18 | 0.0 | 82.66 -Neigh | 1.1138 | 1.1138 | 1.1138 | 0.0 | 0.48 -Comm | 2.3652 | 2.3652 | 2.3652 | 0.0 | 1.01 -Output | 0.0092981 | 0.0092981 | 0.0092981 | 0.0 | 0.00 -Modify | 32.407 | 32.407 | 32.407 | 0.0 | 13.87 -Other | | 4.628 | | | 1.98 +Pair | 362.28 | 362.28 | 362.28 | 0.0 | 81.72 +Neigh | 1.737 | 1.737 | 1.737 | 0.0 | 0.39 +Comm | 5.0082 | 5.0082 | 5.0082 | 0.0 | 1.13 +Output | 0.01774 | 0.01774 | 0.01774 | 0.0 | 0.00 +Modify | 64.992 | 64.992 | 64.992 | 0.0 | 14.66 +Other | | 9.286 | | | 2.09 Nlocal: 10000.0 ave 10000 max 10000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 446.000 ave 446 max 446 min +Nghost: 487.000 ave 487 max 487 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 34464.0 ave 34464 max 34464 min +Neighs: 34427.0 ave 34427 max 34427 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 34464 -Ave neighs/atom = 3.4464000 -Neighbor list builds = 153 +Total # of neighbors = 34427 +Ave neighs/atom = 3.4427000 +Neighbor list builds = 244 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:03:53 +Total wall time: 0:07:23 diff --git a/examples/multi/log.30Nov20.powerlaw.intel.4 b/examples/multi/log.30Nov20.powerlaw.intel.4 index 34d3b85c1b..109b4582db 100644 --- a/examples/multi/log.30Nov20.powerlaw.intel.4 +++ b/examples/multi/log.30Nov20.powerlaw.intel.4 @@ -1,12 +1,12 @@ LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:97) using 1 OpenMP thread(s) per MPI task -# Big colloid particles and small LJ particles +# Shear power-law distributed granular particles units lj atom_style sphere dimension 2 -read_data data +read_data data.powerlaw Reading data file ... triclinic box = (9.9514336 9.9514336 0.0000000) to (331.81396 331.81396 1.0000000) with tilt (0.0000000 0.0000000 0.0000000) 2 by 2 by 1 MPI processor grid @@ -14,7 +14,7 @@ Reading data file ... 10000 atoms reading velocities ... 10000 velocities - read_data CPU = 0.024 seconds + read_data CPU = 0.114 seconds change_box all triclinic Changing box ... triclinic box = (9.9514336 9.9514336 0.0000000) to (331.81396 331.81396 1.0000000) with tilt (0.0000000 0.0000000 0.0000000) @@ -28,22 +28,22 @@ comm_modify mode multi vel yes reduce/multi # granular potential pair_style granular -pair_coeff * * hooke 1.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity +pair_coeff * * hooke 20.0 0.5 tangential linear_history 1.0 0.5 0.1 damping mass_velocity # fixes fix 1 all nve/sphere fix 2 all enforce2d -fix 3 all deform 1 xy erate 2e-4 +fix 3 all deform 1 xy erate 1e-4 -# dump 1 all custom 2000 dump.granular id x y z radius +# dump 1 all custom 20000 dump.granular id x y z radius thermo_style custom step temp epair etotal press vol pxy thermo 1000 timestep 0.005 -run 100000 +run 200000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -58,134 +58,234 @@ Neighbor list info ... bin: multi Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.67 | 12.68 Mbytes Step Temp E_pair TotEng Press Volume Pxy - 0 0.00014649953 0 0.00014648488 0.027643657 103595.49 -0.0014952693 - 1000 0.00014726802 0 0.00014725329 0.029388139 103595.49 -0.00172238 - 2000 0.00014880425 0 0.00014878937 0.029608995 103595.49 -0.0023614491 - 3000 0.00015154766 0 0.0001515325 0.029668747 103595.49 -0.0029243775 - 4000 0.00015547813 0 0.00015546258 0.029662951 103595.49 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0.55282781 103595.49 -0.093282587 + 178000 0.00073688566 0 0.00073681197 0.55223248 103595.49 -0.092190554 + 179000 0.00072455886 0 0.0007244864 0.55244288 103595.49 -0.09182393 + 180000 0.00071894558 0 0.00071887369 0.55281517 103595.49 -0.092177032 + 181000 0.00071752475 0 0.000717453 0.55297293 103595.49 -0.09230934 + 182000 0.00072247421 0 0.00072240196 0.55287294 103595.49 -0.092465908 + 183000 0.00070596821 0 0.00070589761 0.5526242 103595.49 -0.092013313 + 184000 0.00072460909 0 0.00072453663 0.55230817 103595.49 -0.092211243 + 185000 0.00072499917 0 0.00072492667 0.55273387 103595.49 -0.092920761 + 186000 0.00072852698 0 0.00072845413 0.55358929 103595.49 -0.093428623 + 187000 0.00072515668 0 0.00072508417 0.55336733 103595.49 -0.093440126 + 188000 0.00071355728 0 0.00071348593 0.55408468 103595.49 -0.094819333 + 189000 0.00071703212 0 0.00071696042 0.55424355 103595.49 -0.096198144 + 190000 0.00071808849 0 0.00071801668 0.55504118 103595.49 -0.097199842 + 191000 0.00072458142 0 0.00072450896 0.55493515 103595.49 -0.097564772 + 192000 0.00071472504 0 0.00071465357 0.55572657 103595.49 -0.097663072 + 193000 0.00070803966 0 0.00070796886 0.55546116 103595.49 -0.097306162 + 194000 0.00068236077 0 0.00068229254 0.55581155 103595.49 -0.097141594 + 195000 0.00067304613 0 0.00067297882 0.55559507 103595.49 -0.096646489 + 196000 0.00066680808 0 0.0006667414 0.55512029 103595.49 -0.096241456 + 197000 0.00065829161 0 0.00065822578 0.55545375 103595.49 -0.095808778 + 198000 0.0006617611 0 0.00066169492 0.55551074 103595.49 -0.095423531 + 199000 0.00066805655 0 0.00066798975 0.55581298 103595.49 -0.095287337 + 200000 0.00067263902 0 0.00067257175 0.55601669 103595.49 -0.095551006 +Loop time of 145.127 on 4 procs for 200000 steps with 10000 atoms -Performance: 555175.163 tau/day, 1285.128 timesteps/s +Performance: 595339.507 tau/day, 1378.101 timesteps/s 100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 28.939 | 48.992 | 61.808 | 189.4 | 62.96 -Neigh | 0.22765 | 0.31872 | 0.38751 | 10.9 | 0.41 -Comm | 3.53 | 16.362 | 36.515 | 328.8 | 21.03 -Output | 0.0046275 | 0.0064601 | 0.008626 | 1.8 | 0.01 -Modify | 5.0862 | 8.3128 | 10.255 | 74.1 | 10.68 -Other | | 3.821 | | | 4.91 +Pair | 57.89 | 91.946 | 113.82 | 229.7 | 63.36 +Neigh | 0.34276 | 0.48607 | 0.56708 | 13.1 | 0.33 +Comm | 6.569 | 28.916 | 63.505 | 417.0 | 19.92 +Output | 0.0087178 | 0.011935 | 0.01563 | 2.3 | 0.01 +Modify | 10.432 | 16.495 | 20.378 | 97.7 | 11.37 +Other | | 7.272 | | | 5.01 -Nlocal: 2500.00 ave 3016 max 1605 min +Nlocal: 2500.00 ave 2990 max 1652 min Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 221.500 ave 273 max 176 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 8616.00 ave 10377 max 5447 min +Nghost: 228.000 ave 254 max 198 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 8611.25 ave 10364 max 5676 min Histogram: 1 0 0 0 0 1 0 0 0 2 -Total # of neighbors = 34464 -Ave neighs/atom = 3.4464000 -Neighbor list builds = 153 +Total # of neighbors = 34445 +Ave neighs/atom = 3.4445000 +Neighbor list builds = 241 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:01:17 +Total wall time: 0:02:25