forked from lijiext/lammps
222 lines
9.0 KiB
Plaintext
222 lines
9.0 KiB
Plaintext
LAMMPS (1 Feb 2014)
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# sample LAMMPS input script for viscosity of 2d LJ liquid
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# use shearing wall, thermostat via fix langevin
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# settings
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variable x equal 20
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variable y equal 20
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variable ylo equal -2.5
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variable yhi equal 23
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variable rho equal 0.6
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variable t equal 1.0
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variable rc equal 2.5
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variable srate equal 2.7
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# problem setup
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units lj
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dimension 2
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atom_style atomic
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neigh_modify delay 0 every 1
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lattice sq2 ${rho}
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lattice sq2 0.6
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Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
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region simbox block 0 $x ${ylo} ${yhi} -0.1 0.1
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region simbox block 0 20 ${ylo} ${yhi} -0.1 0.1
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region simbox block 0 20 -2.5 ${yhi} -0.1 0.1
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region simbox block 0 20 -2.5 23 -0.1 0.1
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create_box 3 simbox
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Created orthogonal box = (0 -4.56435 -0.182574) to (36.5148 41.9921 0.182574)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 1020 atoms
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mass * 1.0
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pair_style lj/cut ${rc}
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pair_style lj/cut 2.5
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pair_coeff * * 1 1
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region lower block INF INF INF 0.0 INF INF
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region upper block INF INF $y INF INF INF
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region upper block INF INF 20 INF INF INF
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group lower region lower
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120 atoms in group lower
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group upper region upper
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120 atoms in group upper
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set group lower type 2
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120 settings made for type
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set group upper type 3
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120 settings made for type
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group wall union lower upper
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240 atoms in group wall
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group flow subtract all wall
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780 atoms in group flow
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velocity flow create $t 97287
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velocity flow create 1 97287
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velocity upper set ${srate} 0.0 0.0 units box
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velocity upper set 2.7 0.0 0.0 units box
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compute thermal flow temp/partial 0 1 0
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compute flow flow temp
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fix 1 all nve
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fix 2 flow langevin $t $t 0.1 498094
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fix 2 flow langevin 1 $t 0.1 498094
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fix 2 flow langevin 1 1 0.1 498094
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fix_modify 2 temp thermal
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fix 3 wall setforce 0.0 0.0 0.0
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fix 4 flow ave/spatial 20 500 10000 y center 0.05 vx units reduced file profile.wall.2d
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fix 5 all enforce2d
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# equilibration run
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variable ybox equal $y*ylat
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variable ybox equal 20*ylat
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compute tilt flow temp/ramp vx 0 ${srate} y 0 ${ybox} units box
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compute tilt flow temp/ramp vx 0 2.7 y 0 ${ybox} units box
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compute tilt flow temp/ramp vx 0 2.7 y 0 36.5148371670111 units box
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thermo 1000
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thermo_style custom step temp c_tilt epair etotal press pxy
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run 20000
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Memory usage per processor = 2.06571 Mbytes
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Step Temp tilt E_pair TotEng Press Pxy
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0 1.1937193 2.1893943 -1.4419854 -0.24943634 -0.78936698 0.014349737
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1000 1.3454512 1.9300306 -1.5968842 -0.25275207 0.66766599 -0.14162185
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2000 1.4039346 1.7347137 -1.5342289 -0.13167071 1.008354 0.018819298
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3000 1.4366164 1.6062771 -1.5387082 -0.10350032 1.0397303 -0.1707825
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4000 1.4109705 1.529146 -1.5813814 -0.1717942 0.8261407 -0.083290587
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5000 1.5048218 1.4638099 -1.4771896 0.026156803 1.2811761 0.10617426
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6000 1.4732731 1.3291657 -1.5848926 -0.11306394 0.87088047 -0.078205262
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7000 1.5878351 1.3674924 -1.5563906 0.029887788 1.0613527 -0.12731515
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8000 1.6514036 1.3361332 -1.5283327 0.1214519 1.2440283 -0.22095466
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9000 1.6293224 1.1961769 -1.5963023 0.031422811 0.78644571 -0.05204626
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10000 1.6942081 1.2257803 -1.4599247 0.23262242 1.4657509 0.1035164
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11000 1.7138453 1.1753464 -1.5590901 0.15307494 0.95417101 -0.025106722
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12000 1.7266196 1.2007806 -1.5893891 0.13553773 1.0787435 0.098092592
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13000 1.7207128 1.1144055 -1.5482322 0.17079356 1.1747293 -0.14991275
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14000 1.7945777 1.1420807 -1.5829923 0.20982594 1.0237707 0.022798338
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15000 1.8020798 1.0923181 -1.4742089 0.32610413 1.5137094 0.15142119
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16000 1.8094386 1.1147657 -1.5756134 0.23205124 1.0384998 0.039411258
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17000 1.8504661 1.1454342 -1.6013307 0.24732123 0.99885985 0.064524284
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18000 1.8120967 1.0611987 -1.5274247 0.28289545 1.2153993 -0.26659063
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19000 1.9125001 1.1489776 -1.5897343 0.32089077 0.92800706 -0.13377604
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20000 1.8159111 1.0646767 -1.5138561 0.30027466 1.344041 0.13332455
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Loop time of 4.58235 on 1 procs for 20000 steps with 1020 atoms
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Pair time (%) = 2.26221 (49.3678)
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Neigh time (%) = 0.727145 (15.8684)
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Comm time (%) = 0.100413 (2.1913)
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Outpt time (%) = 0.000513554 (0.0112072)
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Other time (%) = 1.49207 (32.5613)
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Nlocal: 1020 ave 1020 max 1020 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 327 ave 327 max 327 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6986 ave 6986 max 6986 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6986
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Ave neighs/atom = 6.84902
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Neighbor list builds = 3127
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Dangerous builds = 0
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# data gathering run
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variable visc equal -pxy/(v_srate/ly)
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fix vave all ave/time 1000 1 1000 v_visc ave running
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thermo_style custom step temp pxy v_visc f_vave
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thermo_modify temp tilt
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
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# only need to run for 5000 steps to make a good 100-frame movie
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#dump 1 all custom 50 dump.wall.2d id type x y z vx
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#dump 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
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run 50000
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Memory usage per processor = 2.10386 Mbytes
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Step Temp Pxy visc vave
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20000 1.0646767 0.15189449 -2.6191346 -2.6191346
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21000 1.0786918 -0.10890107 1.877794 -0.3706703
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22000 1.0900211 0.13731881 -2.3678043 -1.0363816
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23000 1.0651319 -0.28509211 4.9158768 0.45168298
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24000 1.0175701 -0.040455765 0.69758351 0.50086309
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25000 1.0125344 0.043662601 -0.75287937 0.29190601
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26000 1.0857086 -0.19503005 3.3629261 0.73062318
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27000 0.99062507 -0.053424367 0.92120263 0.75444561
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28000 0.99171297 -0.058537212 1.009364 0.78276988
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29000 1.0149672 -0.031160198 0.53729895 0.75822278
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30000 1.0485095 0.19756111 -3.4065694 0.37960531
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31000 1.0677328 -0.0041714932 0.071929547 0.35396567
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32000 1.1082895 -0.056056758 0.96659327 0.40109087
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33000 1.0048242 -0.1384997 2.3881667 0.54302485
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34000 1.047045 -0.016373106 0.28232339 0.52564476
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35000 1.0196427 0.16916051 -2.9168546 0.31048854
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36000 1.0362892 -0.20425258 3.5219512 0.49939811
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37000 1.0633356 0.10439152 -1.8000353 0.37165181
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38000 1.015715 0.058051671 -1.0009918 0.29940741
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39000 1.0385941 -0.16716069 2.8823715 0.42855562
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40000 1.011397 -0.052797719 0.91039728 0.45150046
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41000 0.98609436 -0.1553228 2.6782492 0.55271631
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42000 0.96711394 -0.046794703 0.80688657 0.56376719
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43000 0.99413772 0.035847044 -0.61811479 0.51452211
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44000 1.0240733 0.02187727 -0.37723234 0.47885193
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45000 0.97952963 0.097145869 -1.6750976 0.39600772
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46000 1.0025347 -0.18830187 3.2469113 0.50159674
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47000 1.0256026 -0.018237157 0.31446543 0.49491348
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48000 0.98291299 0.179511 -3.0953293 0.371112
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49000 1.0402649 -0.11378523 1.9620121 0.424142
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50000 1.0049318 0.034725323 -0.59877283 0.39114475
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51000 1.0732488 -0.209848 3.6184337 0.49199753
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52000 0.97684232 0.00028492106 -0.0049129273 0.47693964
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53000 0.92940891 0.11857333 -2.0445739 0.40277747
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54000 1.0251118 -0.095039337 1.6387745 0.43809167
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55000 0.99517914 0.063163955 -1.0891435 0.39566847
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56000 0.99165209 -0.35577322 6.1346395 0.5507758
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57000 1.0225405 -0.077905942 1.3433413 0.57163279
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58000 1.0021926 0.20894163 -3.602805 0.46459592
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59000 0.97414863 -0.21189296 3.6536952 0.5443234
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60000 0.99605625 -0.029227184 0.50396777 0.54333912
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61000 0.95282293 -0.26403219 4.5527381 0.638801
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62000 0.94153456 0.0040018 -0.069003507 0.62234043
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63000 1.0511126 -0.012076417 0.20823508 0.61292894
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64000 1.0383869 -0.21624175 3.728682 0.6821679
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65000 1.0060049 -0.10456568 1.8030384 0.70653465
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66000 1.0325485 -0.068797861 1.1862896 0.7167422
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67000 1.0362817 -0.13561168 2.3383682 0.75052608
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68000 1.0058202 -0.039842193 0.68700361 0.7492297
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69000 1.0175259 -0.18169494 3.1329872 0.79690485
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70000 1.0369101 -0.16530295 2.8503381 0.83716825
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Loop time of 11.5341 on 1 procs for 50000 steps with 1020 atoms
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Pair time (%) = 5.65688 (49.0449)
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Neigh time (%) = 1.88743 (16.3639)
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Comm time (%) = 0.253797 (2.20041)
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Outpt time (%) = 0.00080061 (0.00694124)
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Other time (%) = 3.73519 (32.3839)
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Nlocal: 1020 ave 1020 max 1020 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 318 ave 318 max 318 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6936 ave 6936 max 6936 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6936
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Ave neighs/atom = 6.8
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Neighbor list builds = 8105
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Dangerous builds = 0
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