forked from lijiext/lammps
217 lines
8.9 KiB
Plaintext
217 lines
8.9 KiB
Plaintext
LAMMPS (10 Sep 2013)
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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 0.5999999999999999778
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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 2.7000000000000001776 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 2.7000000000000001776 y 0 ${ybox} units box
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compute tilt flow temp/ramp vx 0 2.7000000000000001776 y 0 36.514837167011073404 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 = 2.07358 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 1.4039236 1.7347077 -1.5342253 -0.13167808 1.0083521 0.018815371
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3000 1.3819158 1.5842676 -1.524631 -0.14406998 0.97986119 -0.20808108
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4000 1.4881542 1.5610517 -1.5931464 -0.10645124 0.62306586 -0.033136726
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5000 1.5698331 1.5343155 -1.4364232 0.13187076 1.5429086 0.04099089
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6000 1.5016907 1.3826377 -1.5745056 -0.074287159 0.89913208 -0.17399314
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7000 1.5675532 1.3910161 -1.5675986 -0.0015822389 0.88703243 -0.024467694
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8000 1.5310724 1.2722437 -1.5156796 0.01389173 1.1371195 -0.16555072
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9000 1.6032459 1.2470143 -1.5962343 0.0054397805 0.77091045 -0.086815594
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10000 1.6039245 1.2027956 -1.4895158 0.11283619 1.3679611 0.11825916
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11000 1.6678981 1.2385666 -1.5499806 0.11628229 1.0490591 0.0051108128
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12000 1.6356227 1.1497443 -1.5538343 0.080184906 1.0649052 0.040263125
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13000 1.7271885 1.2038792 -1.4858355 0.23965967 1.4062221 -0.26024536
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14000 1.7125742 1.1453219 -1.5872938 0.12360137 0.88981816 -0.09475299
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15000 1.697457 1.1240109 -1.4765483 0.21924452 1.3295682 0.071859191
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16000 1.7020133 1.0993042 -1.5531753 0.14716935 1.0382104 -0.036836887
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17000 1.776422 1.1390987 -1.5823549 0.19232551 1.0805974 0.10662874
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18000 1.7459818 1.0439137 -1.5078975 0.23637253 1.313287 -0.082282891
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19000 1.838868 1.1156637 -1.5844104 0.25265482 1.0841384 -0.10556118
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20000 1.7992553 1.0250579 -1.5002936 0.29719771 1.3325389 0.16740981
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Loop time of 5.02844 on 1 procs for 20000 steps with 1020 atoms
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Pair time (%) = 2.58723 (51.4519)
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Neigh time (%) = 0.77584 (15.429)
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Comm time (%) = 0.099901 (1.98672)
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Outpt time (%) = 0.000553131 (0.011)
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Other time (%) = 1.56492 (31.1213)
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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: 323 ave 323 max 323 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7032 ave 7032 max 7032 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7032
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Ave neighs/atom = 6.89412
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Neighbor list builds = 3072
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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:438)
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#dump 1 all custom 1000 dump.wall.2d id type x y z
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run 50000
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Memory usage per processor = 2.11173 Mbytes
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Step Temp Pxy visc vave
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20000 1.0250579 0.18425325 -3.1771004 -3.1771004
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21000 1.032232 -0.011301665 0.19487594 -1.4911123
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22000 1.0813633 -0.11758517 2.0275349 -0.31822987
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23000 1.0220607 -0.25775248 4.4444563 0.87244166
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24000 1.0210253 -0.068163349 1.1753486 0.93302306
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25000 1.0177923 -0.021423703 0.36941143 0.83908779
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26000 1.0382206 -0.21638355 3.731127 1.2522363
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27000 1.0385115 -0.12852776 2.2162193 1.3727341
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28000 1.0003333 -0.15923771 2.7457545 1.5252919
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29000 1.0135986 0.022866973 -0.3942979 1.333333
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30000 1.0194233 0.063159972 -1.0890748 1.1131141
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31000 1.0514567 -0.2541318 4.3820244 1.3855233
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32000 1.0285306 -0.054192652 0.93445026 1.3508253
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33000 1.0071874 0.01731204 -0.29851354 1.2330154
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34000 1.0322195 -0.0049804328 0.085878187 1.1565396
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35000 1.0173715 0.14221616 -2.45225 0.93099026
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36000 1.0409851 -0.23434525 4.0408426 1.1139228
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37000 1.0664089 -0.027817311 0.47965716 1.0786858
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38000 0.99623633 0.11484829 -1.9803425 0.91768428
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39000 1.0449413 -0.023397198 0.40344064 0.8919721
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40000 0.9563429 0.0041168584 -0.070987474 0.84611688
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41000 1.0382254 -0.33271224 5.7369962 1.0684296
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42000 1.0321466 0.031491943 -0.54301928 0.99836659
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43000 1.0350994 -0.10776809 1.8582579 1.0341954
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44000 1.0488543 -0.12171179 2.0986907 1.0767752
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45000 0.96826694 0.061744254 -1.0646634 0.99441218
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46000 1.0756992 -0.16891801 2.912673 1.0654589
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47000 1.029474 -0.029124844 0.50220311 1.0453426
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48000 1.0457638 0.23801238 -4.1040754 0.86777646
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49000 1.016492 -0.058257033 1.0045329 0.87233501
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50000 1.0220214 -0.11109438 1.9156134 0.90598915
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51000 1.0346746 -0.19761354 3.4074736 0.98416054
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52000 1.0209176 -0.017517632 0.30205859 0.96349078
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53000 0.93831183 0.069226265 -1.1936766 0.90004468
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54000 0.97965871 -0.090969867 1.5686041 0.91914638
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55000 1.0079917 0.035017794 -0.60381594 0.87684187
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56000 1.0115963 -0.22451618 3.8713589 0.95777476
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57000 1.017181 -0.10151542 1.7504423 0.97863444
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58000 0.99997602 0.095913805 -1.653853 0.91113476
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59000 1.0264522 -0.14591873 2.5160939 0.95125874
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60000 0.96275934 -0.031236122 0.53860812 0.94119409
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61000 1.0350612 -0.16189857 2.7916362 0.98525223
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62000 1.0187115 -0.072384719 1.2481382 0.99136586
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63000 1.0180989 0.16057484 -2.7688109 0.9059073
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64000 0.94578895 -0.12881896 2.2212405 0.93513692
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65000 1.0563618 -0.011446086 0.19736621 0.91909843
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66000 1.0213837 -0.20130056 3.4710492 0.97339525
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67000 1.0426376 -0.053212874 0.91755585 0.97223193
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68000 0.96934378 0.1068193 -1.8418977 0.91480072
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69000 1.0618645 -0.10864818 1.8734334 0.93397337
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70000 0.97359099 -0.090976899 1.5687254 0.94641949
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Loop time of 12.7119 on 1 procs for 50000 steps with 1020 atoms
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Pair time (%) = 6.47588 (50.9434)
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Neigh time (%) = 2.05525 (16.1679)
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Comm time (%) = 0.257193 (2.02324)
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Outpt time (%) = 0.000914574 (0.00719461)
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Other time (%) = 3.92268 (30.8583)
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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: 320 ave 320 max 320 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7007 ave 7007 max 7007 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7007
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Ave neighs/atom = 6.86961
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Neighbor list builds = 8152
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Dangerous builds = 0
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