forked from lijiext/lammps
131 lines
6.3 KiB
Groff
131 lines
6.3 KiB
Groff
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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2 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 = 0.000673056 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 1.0876599 0 1.3637783 6.063363 0.61567613
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2000 1.0722996 0 1.4108622 7.0518942 1.2313523
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3000 1.0580774 0 1.3845895 6.0395275 1.8470284
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4000 1.0068006 0 1.3804387 7.0944598 2.4627045
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5000 0.95391814 0 1.2578438 6.1878831 3.0783806
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6000 0.93492945 0 1.2711287 7.0440517 3.6940568
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7000 0.94107853 0 1.2384371 6.1438077 4.3097329
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8000 0.89711744 0 1.145748 6.3558305 4.925409
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9000 0.90190304 0 1.0860684 4.957098 5.5410852
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10000 0.84255749 0 1.0376892 5.2351795 6.1567613
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11000 0.90250882 0 1.0497695 4.3844838 6.7724374
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12000 0.83461274 0 1.0281949 5.1534361 7.3881135
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13000 0.80315331 0 1.0226333 5.757222 -7.3881135
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14000 0.81820939 0 0.99276466 4.6943725 -6.7724374
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15000 0.8239631 0 1.0408289 5.1669006 -6.1567613
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16000 0.88908894 0 1.1554855 6.3510278 -5.5410852
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17000 0.98268136 0 1.2086981 5.6302847 -4.925409
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18000 1.0098162 0 1.3687676 7.5243587 -4.3097329
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19000 1.0795086 0 1.4562691 7.639418 -3.6940568
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20000 1.1932155 0 1.5278988 7.0668432 -3.0783806
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21000 1.2424296 0 1.6048792 7.959585 -2.4627045
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22000 1.297169 0 1.7421262 8.9432388 -1.8470284
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23000 1.2863494 0 1.7236774 8.3584973 -1.2313523
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24000 1.4084347 0 1.7370339 7.2729078 -0.61567613
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25000 1.3339728 0 1.6883255 7.529098 0
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26000 1.1483243 0 1.5155578 7.3869994 0.61567613
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27000 1.1372606 0 1.4368323 7.0580136 1.2313523
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28000 1.0518579 0 1.355311 6.478857 1.8470284
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29000 1.0581145 0 1.2535509 5.3697479 2.4627045
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30000 0.93612564 0 1.185532 5.5520142 3.0783806
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31000 0.94387516 0 1.1716454 5.8655485 3.6940568
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32000 0.83953515 0 1.0737746 5.5551953 4.3097329
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33000 0.84862926 0 1.0564042 5.7795428 4.925409
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34000 0.83621877 0 1.079387 5.7514243 5.5410852
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35000 0.86938506 0 1.031783 4.5897825 6.1567613
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36000 0.88990609 0 1.0807597 5.3751744 6.7724374
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37000 0.89534631 0 1.1238882 5.2400355 7.3881135
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38000 0.98545003 0 1.2121125 5.7783854 -7.3881135
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39000 0.96737778 0 1.2472934 6.1139 -6.7724374
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40000 1.0664194 0 1.2956811 5.7353661 -6.1567613
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41000 1.0681494 0 1.3269435 6.3102722 -5.5410852
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42000 1.0875422 0 1.3963739 7.1208066 -4.925409
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43000 1.0968173 0 1.3388062 6.1704339 -4.3097329
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44000 1.1182109 0 1.3773214 7.0872686 -3.6940568
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45000 1.1243261 0 1.432186 6.884782 -3.0783806
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46000 1.039713 0 1.4389721 7.5585257 -2.4627045
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47000 1.0816108 0 1.4100361 6.4611126 -1.8470284
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48000 0.97637127 0 1.3605389 7.3992744 -1.2313523
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49000 1.0361978 0 1.2721873 5.8166109 -0.61567613
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50000 0.92367087 0 1.1875669 6.4685214 0
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Loop time of 13.6129 on 2 procs for 50000 steps with 160 atoms
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Performance: 1586733.497 tau/day, 3672.994 timesteps/s
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59.3% CPU use with 2 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 | 0.0015125 | 0.0015551 | 0.0015976 | 0.1 | 0.01
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Comm | 0.026598 | 0.028413 | 0.030227 | 1.1 | 0.21
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Output | 0.00046492 | 0.00063884 | 0.00081277 | 0.0 | 0.00
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Modify | 13.465 | 13.483 | 13.501 | 0.5 | 99.04
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Other | | 0.0994 | | | 0.73
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Nlocal: 80 ave 80 max 80 min
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Histogram: 2 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: 2 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: 2 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 = 5257
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Dangerous builds = 0
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Total wall time: 0:00:13
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