136 lines
7.1 KiB
Groff
136 lines
7.1 KiB
Groff
LAMMPS (17 Feb 2022)
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# compute stress/cartesian for a flat liquid-vapor interface
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units lj
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atom_style atomic
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processors * * 1
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block 0 10 0 10 0 30
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region liquid block 0 10 0 10 10 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region liquid
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Created 4200 atoms
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using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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velocity all create 0.65 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nvt temp 0.7 0.7 0.2
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#dump id all atom 50 dump.flat
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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fix 2 all recenter NULL NULL 15 units lattice
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compute p1 all stress/cartesian z 0.5
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Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
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fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
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thermo 50
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thermo_style custom step temp epair emol etotal press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]
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run 1000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- compute stress/cartesian:
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@article{galteland2021nanothermodynamic,
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title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
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author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
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journal={Nanomaterials},
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volume={11},
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number={1},
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pages={165},
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year={2021},
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publisher={Multidisciplinary Digital Publishing Institute}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 12 12 36
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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(2) compute stress/cartesian, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.943 | 3.943 | 3.943 Mbytes
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Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]
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0 0.65 -6.5342767 0 -5.5595088 -1.9070205 0 0 0 -3.2273011 -3.2273011 -6.2353173
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50 0.36842234 -6.0304191 0 -5.4779172 -0.76896135 0.17498049 0.24679132 0.30689944 -2.7027121 -3.7561009 -1.9919263
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100 0.50896152 -6.0786202 0 -5.3153597 -0.58839893 0.23650081 0.36888111 0.20899869 0.022887179 -0.64485123 -2.1340762
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150 0.63567071 -6.0832159 0 -5.1299368 -0.29587266 0.33559137 0.37138538 0.35269743 -0.68803817 -0.68430121 -1.7978609
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200 0.72324528 -6.0689996 0 -4.98439 -0.020342078 0.34858492 0.37486254 0.35223764 -0.36879601 0.20311125 -1.0543778
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250 0.74387008 -6.1188743 0 -5.0033349 0.11337395 0.55467125 0.43963204 0.5365495 1.5554907 1.4490947 0.71944827
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300 0.69112666 -6.1838992 0 -5.1474561 0.18290797 0.7992109 0.68033596 0.58700814 3.5089443 4.2857349 3.2581159
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350 0.67772633 -6.2400592 0 -5.2237117 0.27698807 0.67830305 0.6761273 0.49704933 4.5557554 4.9263741 3.1723378
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400 0.70714238 -6.2783031 0 -5.2178421 0.41150934 0.49425756 0.60546702 0.7065831 4.2198909 3.9825086 2.8430036
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450 0.71843478 -6.2870874 0 -5.2096918 0.57099811 0.46302073 0.39182703 0.63984313 3.4046591 4.6556487 1.9030295
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500 0.69813385 -6.3041653 0 -5.2572139 0.53883987 0.68729617 0.59378012 0.48664837 7.3244236 5.6670237 2.596186
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550 0.67043069 -6.3035289 0 -5.2981223 0.36370002 0.60222672 0.48812986 0.43026583 3.4315746 3.580443 1.541178
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600 0.68196102 -6.26442 0 -5.241722 0.22122892 0.62489919 0.52111415 0.54877849 2.8361857 2.3873253 1.2353165
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650 0.69413189 -6.1759937 0 -5.1350438 0.12782621 0.53663901 0.4268154 0.48481915 2.55077 2.4568322 0.98505597
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700 0.70034968 -6.1028735 0 -5.0525991 0.029208853 0.40182056 0.43835043 0.4079067 2.639108 2.0850376 0.84200793
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750 0.70266272 -6.036839 0 -4.9830959 -0.088703619 0.45987327 0.44507175 0.51137827 0.80703415 0.9388271 -0.94688133
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800 0.68551399 -5.9410263 0 -4.9130002 -0.18134075 0.41401386 0.52006295 0.48363173 -0.51532128 -0.59039802 -1.6540483
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850 0.6866836 -5.8390431 0 -4.8092629 -0.27593375 0.44348212 0.4806576 0.51909045 -0.32773941 -0.19125952 -1.746798
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900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.1176204 0.85808642 -0.50262868
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950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.0396644 -0.85737705 -1.3764034
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1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39241484 -0.64122487 -0.78501452
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Loop time of 2.06097 on 1 procs for 1000 steps with 4200 atoms
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Performance: 209609.664 tau/day, 485.208 timesteps/s
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99.3% 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 | 1.4899 | 1.4899 | 1.4899 | 0.0 | 72.29
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Neigh | 0.22785 | 0.22785 | 0.22785 | 0.0 | 11.06
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Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.83
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Output | 0.15511 | 0.15511 | 0.15511 | 0.0 | 7.53
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Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 8.06
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Other | | 0.004898 | | | 0.24
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Nlocal: 4200 ave 4200 max 4200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3393 ave 3393 max 3393 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 144737 ave 144737 max 144737 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 144737
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Ave neighs/atom = 34.46119
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Neighbor list builds = 50
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Dangerous builds not checked
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Total wall time: 0:00:02
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