forked from lijiext/lammps
131 lines
6.3 KiB
Groff
131 lines
6.3 KiB
Groff
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LAMMPS (22 Aug 2018)
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# 2d NEMD simulation - client script
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variable mode index file
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if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
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message client md zmq localhost:5555
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units lj
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atom_style atomic
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dimension 2
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atom_modify sort 0 0.0 map yes
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box prism 0 10 0 8 -0.5 0.5 0 0 0
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create_box 2 box
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Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
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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 160 atoms
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Time spent = 0.000530005 secs
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mass * 1.0
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velocity all create 1.44 87287 loop geom
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region slice block 4 6 INF INF INF INF
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set region slice type 2
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40 settings made for type
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
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fix 2 all deform 1 xy erate 0.01 remap v
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fix 3 all client/md
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fix_modify 3 energy yes
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thermo_style custom step temp epair etotal press xy
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thermo 1000
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run 50000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 0
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ghost atom cutoff = 0
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binsize = 15.3919, bins = 1 1 1
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0 neighbor lists, perpetual/occasional/extra = 0 0 0
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Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
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Step Temp E_pair TotEng Press Xy
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0 1.44 0 1.431 1.2080502 0
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1000 1.0086399 0 1.3760711 6.8772078 0.61567613
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2000 1.0707188 0 1.3744107 6.628097 1.2313523
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3000 1.0627515 0 1.310096 6.1647179 1.8470284
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4000 0.94091054 0 1.268976 6.4723215 2.4627045
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5000 1.0218949 0 1.2430242 5.6945977 3.0783806
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6000 0.98649481 0 1.1997565 5.2870413 3.6940568
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7000 0.9047957 0 1.1461262 5.9291636 4.3097329
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8000 0.85697614 0 1.0437412 5.0652097 4.925409
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9000 0.84208329 0 1.109218 6.1749808 5.5410852
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10000 0.86418108 0 1.1594773 6.2581867 6.1567613
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11000 0.95136356 0 1.1650901 5.8389085 6.7724374
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12000 0.94571583 0 1.2210342 6.2498816 7.3881135
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13000 0.95994288 0 1.2172042 5.9608165 -7.3881135
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14000 0.99053999 0 1.2925597 6.9994446 -6.7724374
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15000 1.0316726 0 1.3346023 6.6902672 -6.1567613
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16000 0.99537481 0 1.3227696 7.0301123 -5.5410852
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17000 1.0306843 0 1.3101457 6.4750102 -4.925409
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18000 1.071154 0 1.2947547 5.695888 -4.3097329
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19000 0.97120752 0 1.3035465 7.3945362 -3.6940568
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20000 0.97198994 0 1.2244663 6.0047605 -3.0783806
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21000 0.97943545 0 1.2393394 6.3871012 -2.4627045
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22000 0.98550707 0 1.1768148 5.019967 -1.8470284
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23000 0.96920052 0 1.1730698 5.7944947 -1.2313523
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24000 0.94069959 0 1.184119 5.8434876 -0.61567613
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25000 0.91569312 0 1.1642118 5.668997 0
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26000 0.98882932 0 1.1999248 5.0115507 0.61567613
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27000 0.8972608 0 1.2556546 7.0837158 1.2313523
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28000 0.93554756 0 1.2221911 5.9302841 1.8470284
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29000 0.97894608 0 1.2168736 5.5766766 2.4627045
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30000 0.97877055 0 1.2575839 6.4308887 3.0783806
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31000 1.0002387 0 1.2338069 5.3873124 3.6940568
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32000 0.89608618 0 1.2382021 6.7892204 4.3097329
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33000 0.87439302 0 1.2252635 7.078134 4.925409
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34000 1.076102 0 1.2991393 5.5556892 5.5410852
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35000 1.0018689 0 1.272105 6.1320483 6.1567613
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36000 0.93327214 0 1.2428039 7.0030867 6.7724374
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37000 1.0770236 0 1.3002931 5.4996076 7.3881135
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38000 0.98715132 0 1.215562 5.5958335 -7.3881135
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39000 0.95028417 0 1.2566706 6.4133713 -6.7724374
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40000 1.0445585 0 1.241151 5.3589806 -6.1567613
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41000 0.93799713 0 1.2109086 6.4957845 -5.5410852
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42000 0.99231038 0 1.2228781 5.9363471 -4.925409
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43000 0.97913815 0 1.1854842 5.8837987 -4.3097329
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44000 0.86748838 0 1.1616201 6.8991278 -3.6940568
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45000 0.96284421 0 1.1549383 5.1226785 -3.0783806
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46000 0.98701623 0 1.170581 4.9719567 -2.4627045
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47000 0.92618683 0 1.2146576 6.7100075 -1.8470284
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48000 1.0092593 0 1.2523988 5.7067864 -1.2313523
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49000 1.0187472 0 1.271608 5.3355092 -0.61567613
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50000 1.0194881 0 1.2831094 6.2449759 0
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Loop time of 12.9652 on 1 procs for 50000 steps with 160 atoms
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Performance: 1666000.147 tau/day, 3856.482 timesteps/s
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23.2% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.01
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Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.16
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Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00
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Modify | 12.871 | 12.871 | 12.871 | 0.0 | 99.28
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Other | | 0.07062 | | | 0.54
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Nlocal: 160 ave 160 max 160 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 5270
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Dangerous builds = 0
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Total wall time: 0:00:12
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