move examples to a more appropriate folder. add logfiles
This commit is contained in:
Axel Kohlmeyer
40
examples/PACKAGES/pressure/in.cylinder
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40
examples/PACKAGES/pressure/in.cylinder
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# compute pressure/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block -10 10 -10 10 0 10
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region liquid cylinder z 0 0 5 0 10
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create_box 1 box
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create_atoms 1 region liquid
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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 0.65 0.65 0.2
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thermo 50
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#dump id all atom 50 dump.cylinder
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#dump 2 all image 25 image.*.jpg type type &
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# 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 &
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# 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 0 0 NULL units lattice
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compute p all pressure/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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run 1000
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43
examples/PACKAGES/pressure/in.flat
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43
examples/PACKAGES/pressure/in.flat
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# compute pressure/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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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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create_atoms 1 region liquid
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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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thermo 50
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#dump id all atom 50 dump.flat
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#dump 2 all image 25 image.*.jpg type type &
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# 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 &
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# 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 pressure/cartesian z 0.5
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fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
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#compute p2 all pressure/cartesian z 0.25 x 1
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#fix 4 all ave/time 100 1 100 c_p2[*] file flat_2d.out mode vector
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run 1000
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39
examples/PACKAGES/pressure/in.sphere
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39
examples/PACKAGES/pressure/in.sphere
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# compute pressure/spherical for a spherical droplet
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block -10 10 -10 10 -10 10
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region liquid sphere 0 0 0 5
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create_box 1 box
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create_atoms 1 region liquid
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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 0.65 0.65 0.2
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#dump id all atom 50 dump.sphere
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thermo 50
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#dump 2 all image 25 image.*.jpg type type &
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# 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 &
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# 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 0 0 0 units lattice
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compute p all pressure/spherical 0 0 0 0.25 15
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fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
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run 1000
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133
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1
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133
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1
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@ -0,0 +1,133 @@
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LAMMPS (17 Feb 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# compute pressure/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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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 -10 10 -10 10 0 10
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region liquid cylinder z 0 0 5 0 10
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create_box 1 box
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Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
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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 3170 atoms
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using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
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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 0.65 0.65 0.2
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thermo 50
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#dump id all atom 50 dump.cylinder
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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 0 0 NULL units lattice
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compute p all pressure/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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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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||||||
|
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|
Your simulation uses code contributions which should be cited:
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||||||
|
|
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- compute pressure/cylinder:
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@Article{Addington,
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author = {C. K. Addington, Y. Long, K. E. Gubbins},
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title = {The pressure in interfaces having cylindrical geometry},
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journal = {J.~Chem.~Phys.},
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year = 2018,
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volume = 149,
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pages = {084109}
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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 = 24 24 12
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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 pressure/cylinder, 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) = 3.878 | 3.878 | 3.878 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.65 -6.2219331 0 -5.2472407 -1.0193897
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50 0.40121817 -5.7782233 0 -5.1765859 -0.33373915
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100 0.56963398 -5.8789288 0 -5.0247474 -0.16859926
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150 0.68424117 -5.9319873 0 -4.9059493 0.062850222
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200 0.68608162 -5.9987099 0 -4.9699121 0.21439145
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250 0.63422098 -6.047104 0 -5.0960726 0.30980602
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300 0.64028254 -6.107331 0 -5.1472102 0.32133372
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350 0.64906334 -6.1101542 0 -5.1368663 0.22288375
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400 0.61848053 -6.0090821 0 -5.081654 0.053336092
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450 0.60600519 -5.8710484 0 -4.9623273 -0.085701075
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500 0.60383908 -5.7254198 0 -4.8199469 -0.15560848
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550 0.60342483 -5.582958 0 -4.6781063 -0.18389998
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600 0.61415824 -5.4571678 0 -4.5362211 -0.18398358
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650 0.61997958 -5.3337392 0 -4.4040632 -0.13933776
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700 0.65521411 -5.2724025 0 -4.2898914 -0.13977767
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750 0.6525752 -5.18782 0 -4.2092659 -0.087418448
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800 0.6711302 -5.1682283 0 -4.1618506 -0.080863195
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850 0.64374266 -5.1290236 0 -4.1637142 -0.012480639
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900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133
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950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411
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1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112
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Loop time of 2.54244 on 1 procs for 1000 steps with 3170 atoms
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Performance: 169915.320 tau/day, 393.322 timesteps/s
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|
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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|
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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 | 1.1455 | 1.1455 | 1.1455 | 0.0 | 45.05
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Neigh | 0.17719 | 0.17719 | 0.17719 | 0.0 | 6.97
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Comm | 0.0067252 | 0.0067252 | 0.0067252 | 0.0 | 0.26
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Output | 0.00069549 | 0.00069549 | 0.00069549 | 0.0 | 0.03
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Modify | 1.2081 | 1.2081 | 1.2081 | 0.0 | 47.52
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Other | | 0.00421 | | | 0.17
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|
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|
Nlocal: 3170 ave 3170 max 3170 min
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|
Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1074 ave 1074 max 1074 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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||||||
|
Neighs: 101768 ave 101768 max 101768 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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|
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|
Total # of neighbors = 101768
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|
Ave neighs/atom = 32.10347
|
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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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133
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4
Normal file
133
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4
Normal file
@ -0,0 +1,133 @@
|
|||||||
|
LAMMPS (17 Feb 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# compute pressure/cylinder for a cylindrical liquid-vapor interface
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||||
|
region box block -10 10 -10 10 0 10
|
||||||
|
region liquid cylinder z 0 0 5 0 10
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region liquid
|
||||||
|
Created 3170 atoms
|
||||||
|
using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 0.65 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nvt temp 0.65 0.65 0.2
|
||||||
|
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
#dump id all atom 50 dump.cylinder
|
||||||
|
|
||||||
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 2 pad 3
|
||||||
|
|
||||||
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 3 pad 3
|
||||||
|
|
||||||
|
fix 2 all recenter 0 0 NULL units lattice
|
||||||
|
compute p all pressure/cylinder 0 10 15 0.25
|
||||||
|
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
|
||||||
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
Your simulation uses code contributions which should be cited:
|
||||||
|
|
||||||
|
- compute pressure/cylinder:
|
||||||
|
|
||||||
|
@Article{Addington,
|
||||||
|
author = {C. K. Addington, Y. Long, K. E. Gubbins},
|
||||||
|
title = {The pressure in interfaces having cylindrical geometry},
|
||||||
|
journal = {J.~Chem.~Phys.},
|
||||||
|
year = 2018,
|
||||||
|
volume = 149,
|
||||||
|
pages = {084109}
|
||||||
|
}
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 20 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 24 24 12
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) compute pressure/cylinder, occasional, copy from (1)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.033 | 3.043 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.65 -6.2219331 0 -5.2472407 -1.0193897
|
||||||
|
50 0.40121817 -5.7782233 0 -5.1765859 -0.33373915
|
||||||
|
100 0.56963398 -5.8789288 0 -5.0247474 -0.16859926
|
||||||
|
150 0.68424117 -5.9319873 0 -4.9059493 0.062850222
|
||||||
|
200 0.68608162 -5.9987099 0 -4.9699121 0.21439145
|
||||||
|
250 0.63422098 -6.047104 0 -5.0960726 0.30980602
|
||||||
|
300 0.64028254 -6.107331 0 -5.1472102 0.32133372
|
||||||
|
350 0.64906334 -6.1101542 0 -5.1368663 0.22288375
|
||||||
|
400 0.61848053 -6.0090821 0 -5.081654 0.053336092
|
||||||
|
450 0.60600519 -5.8710484 0 -4.9623273 -0.085701075
|
||||||
|
500 0.60383908 -5.7254198 0 -4.8199469 -0.15560848
|
||||||
|
550 0.60342483 -5.582958 0 -4.6781063 -0.18389998
|
||||||
|
600 0.61415824 -5.4571678 0 -4.5362211 -0.18398358
|
||||||
|
650 0.61997958 -5.3337392 0 -4.4040632 -0.13933776
|
||||||
|
700 0.65521411 -5.2724025 0 -4.2898914 -0.13977767
|
||||||
|
750 0.6525752 -5.18782 0 -4.2092659 -0.087418448
|
||||||
|
800 0.6711302 -5.1682283 0 -4.1618506 -0.080863195
|
||||||
|
850 0.64374266 -5.1290236 0 -4.1637142 -0.012480639
|
||||||
|
900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133
|
||||||
|
950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411
|
||||||
|
1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112
|
||||||
|
Loop time of 0.709732 on 4 procs for 1000 steps with 3170 atoms
|
||||||
|
|
||||||
|
Performance: 608680.564 tau/day, 1408.983 timesteps/s
|
||||||
|
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.28555 | 0.29497 | 0.30391 | 1.3 | 41.56
|
||||||
|
Neigh | 0.046067 | 0.046753 | 0.047531 | 0.3 | 6.59
|
||||||
|
Comm | 0.026197 | 0.037315 | 0.049469 | 4.6 | 5.26
|
||||||
|
Output | 0.00049542 | 0.0013801 | 0.0016773 | 1.4 | 0.19
|
||||||
|
Modify | 0.32518 | 0.32751 | 0.33044 | 0.3 | 46.15
|
||||||
|
Other | | 0.001804 | | | 0.25
|
||||||
|
|
||||||
|
Nlocal: 792.5 ave 794 max 791 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Nghost: 1292 ave 1302 max 1284 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Neighs: 25442 ave 26560 max 24446 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 101768
|
||||||
|
Ave neighs/atom = 32.10347
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds not checked
|
||||||
|
Total wall time: 0:00:00
|
||||||
139
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1
Normal file
139
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1
Normal file
@ -0,0 +1,139 @@
|
|||||||
|
LAMMPS (17 Feb 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# compute pressure/cartesian for a flat liquid-vapor interface
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
processors * * 1
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||||
|
region box block 0 10 0 10 0 30
|
||||||
|
region liquid block 0 10 0 10 10 20
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region liquid
|
||||||
|
Created 4200 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||||
|
create_atoms CPU = 0.001 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 0.65 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nvt temp 0.7 0.7 0.2
|
||||||
|
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
#dump id all atom 50 dump.flat
|
||||||
|
|
||||||
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 2 pad 3
|
||||||
|
|
||||||
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 3 pad 3
|
||||||
|
|
||||||
|
fix 2 all recenter NULL NULL 15 units lattice
|
||||||
|
compute p1 all pressure/cartesian z 0.5
|
||||||
|
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
|
||||||
|
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
||||||
|
#compute p2 all pressure/cartesian z 0.25 x 1
|
||||||
|
#fix 4 all ave/time 100 1 100 c_p2[*] file flat_2d.out mode vector
|
||||||
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
Your simulation uses code contributions which should be cited:
|
||||||
|
|
||||||
|
- compute pressure/cartesian:
|
||||||
|
|
||||||
|
@article{galteland2021nanothermodynamic,
|
||||||
|
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
|
||||||
|
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
|
||||||
|
,journal={Nanomaterials},
|
||||||
|
volume={11},
|
||||||
|
number={1},
|
||||||
|
pages={165},
|
||||||
|
year={2021},
|
||||||
|
publisher={Multidisciplinary Digital Publishing Institute}
|
||||||
|
}
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 20 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 12 12 36
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) compute pressure/cartesian, occasional, copy from (1)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.943 | 3.943 | 3.943 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.65 -6.5342767 0 -5.5595088 -1.9070205
|
||||||
|
50 0.36842234 -6.0304191 0 -5.4779172 -0.76896135
|
||||||
|
100 0.50896152 -6.0786202 0 -5.3153597 -0.58839893
|
||||||
|
150 0.63567071 -6.0832159 0 -5.1299368 -0.29587266
|
||||||
|
200 0.72324528 -6.0689996 0 -4.98439 -0.020342078
|
||||||
|
250 0.74387008 -6.1188743 0 -5.0033349 0.11337395
|
||||||
|
300 0.69112666 -6.1838992 0 -5.1474561 0.18290797
|
||||||
|
350 0.67772633 -6.2400592 0 -5.2237117 0.27698807
|
||||||
|
400 0.70714238 -6.2783031 0 -5.2178421 0.41150934
|
||||||
|
450 0.71843478 -6.2870874 0 -5.2096918 0.57099811
|
||||||
|
500 0.69813385 -6.3041653 0 -5.2572139 0.53883987
|
||||||
|
550 0.67043069 -6.3035289 0 -5.2981223 0.36370002
|
||||||
|
600 0.68196102 -6.26442 0 -5.241722 0.22122892
|
||||||
|
650 0.69413189 -6.1759937 0 -5.1350438 0.12782621
|
||||||
|
700 0.70034968 -6.1028735 0 -5.0525991 0.029208853
|
||||||
|
750 0.70266272 -6.036839 0 -4.9830959 -0.088703619
|
||||||
|
800 0.68551399 -5.9410263 0 -4.9130002 -0.18134075
|
||||||
|
850 0.6866836 -5.8390431 0 -4.8092629 -0.27593375
|
||||||
|
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991
|
||||||
|
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481
|
||||||
|
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533
|
||||||
|
Loop time of 2.13769 on 1 procs for 1000 steps with 4200 atoms
|
||||||
|
|
||||||
|
Performance: 202087.264 tau/day, 467.795 timesteps/s
|
||||||
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 78.84
|
||||||
|
Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 11.67
|
||||||
|
Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 0.95
|
||||||
|
Output | 0.0006408 | 0.0006408 | 0.0006408 | 0.0 | 0.03
|
||||||
|
Modify | 0.17491 | 0.17491 | 0.17491 | 0.0 | 8.18
|
||||||
|
Other | | 0.007093 | | | 0.33
|
||||||
|
|
||||||
|
Nlocal: 4200 ave 4200 max 4200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 3393 ave 3393 max 3393 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 144737 ave 144737 max 144737 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 144737
|
||||||
|
Ave neighs/atom = 34.46119
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds not checked
|
||||||
|
Total wall time: 0:00:02
|
||||||
139
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4
Normal file
139
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4
Normal file
@ -0,0 +1,139 @@
|
|||||||
|
LAMMPS (17 Feb 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# compute pressure/cartesian for a flat liquid-vapor interface
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
processors * * 1
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||||
|
region box block 0 10 0 10 0 30
|
||||||
|
region liquid block 0 10 0 10 10 20
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region liquid
|
||||||
|
Created 4200 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||||
|
create_atoms CPU = 0.001 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 0.65 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nvt temp 0.7 0.7 0.2
|
||||||
|
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
#dump id all atom 50 dump.flat
|
||||||
|
|
||||||
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 2 pad 3
|
||||||
|
|
||||||
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 3 pad 3
|
||||||
|
|
||||||
|
fix 2 all recenter NULL NULL 15 units lattice
|
||||||
|
compute p1 all pressure/cartesian z 0.5
|
||||||
|
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
|
||||||
|
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
||||||
|
#compute p2 all pressure/cartesian z 0.25 x 1
|
||||||
|
#fix 4 all ave/time 100 1 100 c_p2[*] file flat_2d.out mode vector
|
||||||
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
Your simulation uses code contributions which should be cited:
|
||||||
|
|
||||||
|
- compute pressure/cartesian:
|
||||||
|
|
||||||
|
@article{galteland2021nanothermodynamic,
|
||||||
|
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
|
||||||
|
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
|
||||||
|
,journal={Nanomaterials},
|
||||||
|
volume={11},
|
||||||
|
number={1},
|
||||||
|
pages={165},
|
||||||
|
year={2021},
|
||||||
|
publisher={Multidisciplinary Digital Publishing Institute}
|
||||||
|
}
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 20 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 12 12 36
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) compute pressure/cartesian, occasional, copy from (1)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.65 -6.5342767 0 -5.5595088 -1.9070205
|
||||||
|
50 0.36842234 -6.0304191 0 -5.4779172 -0.76896135
|
||||||
|
100 0.50896152 -6.0786202 0 -5.3153597 -0.58839893
|
||||||
|
150 0.63567071 -6.0832159 0 -5.1299368 -0.29587266
|
||||||
|
200 0.72324528 -6.0689996 0 -4.98439 -0.020342078
|
||||||
|
250 0.74387008 -6.1188743 0 -5.0033349 0.11337395
|
||||||
|
300 0.69112666 -6.1838992 0 -5.1474561 0.18290797
|
||||||
|
350 0.67772633 -6.2400592 0 -5.2237117 0.27698807
|
||||||
|
400 0.70714238 -6.2783031 0 -5.2178421 0.41150934
|
||||||
|
450 0.71843478 -6.2870874 0 -5.2096918 0.57099811
|
||||||
|
500 0.69813385 -6.3041653 0 -5.2572139 0.53883987
|
||||||
|
550 0.67043069 -6.3035289 0 -5.2981223 0.36370002
|
||||||
|
600 0.68196102 -6.26442 0 -5.241722 0.22122892
|
||||||
|
650 0.69413189 -6.1759937 0 -5.1350438 0.12782621
|
||||||
|
700 0.70034968 -6.1028735 0 -5.0525991 0.029208853
|
||||||
|
750 0.70266272 -6.036839 0 -4.9830959 -0.088703619
|
||||||
|
800 0.68551399 -5.9410263 0 -4.9130002 -0.18134075
|
||||||
|
850 0.6866836 -5.8390431 0 -4.8092629 -0.27593375
|
||||||
|
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991
|
||||||
|
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481
|
||||||
|
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533
|
||||||
|
Loop time of 0.675356 on 4 procs for 1000 steps with 4200 atoms
|
||||||
|
|
||||||
|
Performance: 639662.349 tau/day, 1480.700 timesteps/s
|
||||||
|
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.47174 | 0.48429 | 0.49671 | 1.5 | 71.71
|
||||||
|
Neigh | 0.069839 | 0.071447 | 0.072509 | 0.4 | 10.58
|
||||||
|
Comm | 0.046053 | 0.059527 | 0.073675 | 4.5 | 8.81
|
||||||
|
Output | 0.0007041 | 0.0022594 | 0.0027829 | 1.9 | 0.33
|
||||||
|
Modify | 0.054631 | 0.055179 | 0.056783 | 0.4 | 8.17
|
||||||
|
Other | | 0.002651 | | | 0.39
|
||||||
|
|
||||||
|
Nlocal: 1050 ave 1071 max 1026 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Nghost: 1952.75 ave 1977 max 1936 min
|
||||||
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||||
|
Neighs: 36184.2 ave 37407 max 34670 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 144737
|
||||||
|
Ave neighs/atom = 34.46119
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds not checked
|
||||||
|
Total wall time: 0:00:00
|
||||||
131
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1
Normal file
131
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1
Normal file
@ -0,0 +1,131 @@
|
|||||||
|
LAMMPS (17 Feb 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# compute pressure/spherical for a spherical droplet
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||||
|
region box block -10 10 -10 10 -10 10
|
||||||
|
region liquid sphere 0 0 0 5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region liquid
|
||||||
|
Created 2123 atoms
|
||||||
|
using lattice units in orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
||||||
|
create_atoms CPU = 0.001 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 0.65 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nvt temp 0.65 0.65 0.2
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.sphere
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 2 pad 3
|
||||||
|
|
||||||
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 3 pad 3
|
||||||
|
|
||||||
|
fix 2 all recenter 0 0 0 units lattice
|
||||||
|
compute p all pressure/spherical 0 0 0 0.25 15
|
||||||
|
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
|
||||||
|
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
||||||
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
Your simulation uses code contributions which should be cited:
|
||||||
|
|
||||||
|
- compute pressure/spherical:
|
||||||
|
|
||||||
|
@article{galteland2022defining,
|
||||||
|
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
|
||||||
|
author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and Kjelstrup, Signe},
|
||||||
|
journal={arXiv preprint arXiv:2201.13060},
|
||||||
|
year={2022}
|
||||||
|
}
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 20 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 24 24 24
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) compute pressure/spherical, occasional, copy from (1)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.11 | 3.11 | 3.11 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.65 -5.982005 0 -5.0074642 -0.32476388
|
||||||
|
50 0.42414771 -5.5700167 0 -4.9340948 -0.074492286
|
||||||
|
100 0.64021145 -5.7405134 0 -4.7806486 -0.0054535408
|
||||||
|
150 0.72663247 -5.8366691 0 -4.7472338 0.089984367
|
||||||
|
200 0.63460122 -5.8577473 0 -4.9062939 0.14140872
|
||||||
|
250 0.62199115 -5.9027866 0 -4.9702393 0.13328919
|
||||||
|
300 0.62406364 -5.8889104 0 -4.9532559 0.063550326
|
||||||
|
350 0.6028994 -5.7552274 0 -4.8513043 -0.027499706
|
||||||
|
400 0.56811588 -5.5416058 0 -4.6898334 -0.061577561
|
||||||
|
450 0.54946762 -5.3409786 0 -4.5171654 -0.060007836
|
||||||
|
500 0.57962648 -5.2096808 0 -4.3406506 -0.052541306
|
||||||
|
550 0.61149882 -5.0920642 0 -4.175248 -0.03806361
|
||||||
|
600 0.63683327 -4.9975996 0 -4.0427996 -0.016868781
|
||||||
|
650 0.67007543 -4.9684574 0 -3.9638177 -0.00087204466
|
||||||
|
700 0.65648313 -4.9612522 0 -3.9769913 0.012954904
|
||||||
|
750 0.62636818 -4.9944273 0 -4.0553176 0.01206773
|
||||||
|
800 0.64474901 -5.0498682 0 -4.0832003 -0.0022579262
|
||||||
|
850 0.64765539 -5.0405969 0 -4.0695714 0.0061653637
|
||||||
|
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783
|
||||||
|
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366
|
||||||
|
1000 0.6407875 -4.9770134 0 -4.0162849 0.0064419231
|
||||||
|
Loop time of 1.12311 on 1 procs for 1000 steps with 2123 atoms
|
||||||
|
|
||||||
|
Performance: 384646.552 tau/day, 890.386 timesteps/s
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.72699 | 0.72699 | 0.72699 | 0.0 | 64.73
|
||||||
|
Neigh | 0.11083 | 0.11083 | 0.11083 | 0.0 | 9.87
|
||||||
|
Comm | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.10
|
||||||
|
Output | 0.0005541 | 0.0005541 | 0.0005541 | 0.0 | 0.05
|
||||||
|
Modify | 0.28132 | 0.28132 | 0.28132 | 0.0 | 25.05
|
||||||
|
Other | | 0.002256 | | | 0.20
|
||||||
|
|
||||||
|
Nlocal: 2123 ave 2123 max 2123 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 63677 ave 63677 max 63677 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 63677
|
||||||
|
Ave neighs/atom = 29.993877
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds not checked
|
||||||
|
Total wall time: 0:00:01
|
||||||
131
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4
Normal file
131
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4
Normal file
@ -0,0 +1,131 @@
|
|||||||
|
LAMMPS (17 Feb 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# compute pressure/spherical for a spherical droplet
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||||
|
region box block -10 10 -10 10 -10 10
|
||||||
|
region liquid sphere 0 0 0 5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 region liquid
|
||||||
|
Created 2123 atoms
|
||||||
|
using lattice units in orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
||||||
|
create_atoms CPU = 0.001 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 0.65 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nvt temp 0.65 0.65 0.2
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.sphere
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 2 pad 3
|
||||||
|
|
||||||
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 3 pad 3
|
||||||
|
|
||||||
|
fix 2 all recenter 0 0 0 units lattice
|
||||||
|
compute p all pressure/spherical 0 0 0 0.25 15
|
||||||
|
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
|
||||||
|
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
||||||
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
Your simulation uses code contributions which should be cited:
|
||||||
|
|
||||||
|
- compute pressure/spherical:
|
||||||
|
|
||||||
|
@article{galteland2022defining,
|
||||||
|
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
|
||||||
|
author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and Kjelstrup, Signe},
|
||||||
|
journal={arXiv preprint arXiv:2201.13060},
|
||||||
|
year={2022}
|
||||||
|
}
|
||||||
|
|
||||||
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||||
|
|
||||||
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 20 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 24 24 24
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) compute pressure/spherical, occasional, copy from (1)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.068 | 3.078 | 3.082 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.65 -5.982005 0 -5.0074642 -0.32476388
|
||||||
|
50 0.42414771 -5.5700167 0 -4.9340948 -0.074492286
|
||||||
|
100 0.64021145 -5.7405134 0 -4.7806486 -0.0054535408
|
||||||
|
150 0.72663247 -5.8366691 0 -4.7472338 0.089984367
|
||||||
|
200 0.63460122 -5.8577473 0 -4.9062939 0.14140872
|
||||||
|
250 0.62199115 -5.9027866 0 -4.9702393 0.13328919
|
||||||
|
300 0.62406364 -5.8889104 0 -4.9532559 0.063550326
|
||||||
|
350 0.6028994 -5.7552274 0 -4.8513043 -0.027499706
|
||||||
|
400 0.56811588 -5.5416058 0 -4.6898334 -0.061577561
|
||||||
|
450 0.54946762 -5.3409786 0 -4.5171654 -0.060007836
|
||||||
|
500 0.57962648 -5.2096808 0 -4.3406506 -0.052541306
|
||||||
|
550 0.61149882 -5.0920642 0 -4.175248 -0.03806361
|
||||||
|
600 0.63683327 -4.9975996 0 -4.0427996 -0.016868781
|
||||||
|
650 0.67007543 -4.9684574 0 -3.9638177 -0.00087204466
|
||||||
|
700 0.65648313 -4.9612522 0 -3.9769913 0.012954904
|
||||||
|
750 0.62636818 -4.9944273 0 -4.0553176 0.01206773
|
||||||
|
800 0.64474901 -5.0498682 0 -4.0832003 -0.0022579262
|
||||||
|
850 0.64765539 -5.0405969 0 -4.0695714 0.0061653637
|
||||||
|
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783
|
||||||
|
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366
|
||||||
|
1000 0.6407875 -4.9770134 0 -4.0162849 0.006441923
|
||||||
|
Loop time of 0.35176 on 4 procs for 1000 steps with 2123 atoms
|
||||||
|
|
||||||
|
Performance: 1228110.486 tau/day, 2842.848 timesteps/s
|
||||||
|
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.17072 | 0.18863 | 0.20606 | 3.7 | 53.63
|
||||||
|
Neigh | 0.027172 | 0.030136 | 0.033131 | 1.7 | 8.57
|
||||||
|
Comm | 0.024747 | 0.046514 | 0.067648 | 9.3 | 13.22
|
||||||
|
Output | 0.00050033 | 0.0013632 | 0.0016527 | 1.3 | 0.39
|
||||||
|
Modify | 0.082033 | 0.083964 | 0.086383 | 0.5 | 23.87
|
||||||
|
Other | | 0.001148 | | | 0.33
|
||||||
|
|
||||||
|
Nlocal: 530.75 ave 542 max 513 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
Nghost: 627.75 ave 650 max 612 min
|
||||||
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||||
|
Neighs: 15919.2 ave 17564 max 14498 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 63677
|
||||||
|
Ave neighs/atom = 29.993877
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds not checked
|
||||||
|
Total wall time: 0:00:00
|
||||||
@ -1,40 +0,0 @@
|
|||||||
# compute pressure/cylinder for a cylindrical liquid-vapor interface
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
region box block -10 10 -10 10 0 10
|
|
||||||
region liquid cylinder z 0 0 5 0 10
|
|
||||||
create_box 1 box
|
|
||||||
create_atoms 1 region liquid
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 0.65 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nvt temp 0.65 0.65 0.2
|
|
||||||
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
#dump id all atom 50 dump.cylinder
|
|
||||||
|
|
||||||
#dump 2 all image 25 image.*.jpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 2 pad 3
|
|
||||||
|
|
||||||
#dump 3 all movie 25 movie.mpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 3 pad 3
|
|
||||||
|
|
||||||
fix 2 all recenter 0 0 NULL units lattice
|
|
||||||
compute p all pressure/cylinder 0 10 15 0.25
|
|
||||||
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
|
|
||||||
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
@ -1,42 +0,0 @@
|
|||||||
# compute pressure/cartesian for a flat liquid-vapor interface
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
region box block 0 10 0 10 0 30
|
|
||||||
region liquid block 0 10 0 10 10 20
|
|
||||||
create_box 1 box
|
|
||||||
create_atoms 1 region liquid
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 0.65 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nvt temp 0.7 0.7 0.2
|
|
||||||
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
#dump id all atom 50 dump.flat
|
|
||||||
|
|
||||||
#dump 2 all image 25 image.*.jpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 2 pad 3
|
|
||||||
|
|
||||||
#dump 3 all movie 25 movie.mpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 3 pad 3
|
|
||||||
|
|
||||||
fix 2 all recenter NULL NULL 15 units lattice
|
|
||||||
compute p1 all pressure/cartesian z 0.5
|
|
||||||
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
|
||||||
#compute p2 all pressure/cartesian z 0.25 x 1
|
|
||||||
#fix 4 all ave/time 100 1 100 c_p2[*] file flat_2d.out mode vector
|
|
||||||
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
@ -1,39 +0,0 @@
|
|||||||
# compute pressure/spherical for a spherical droplet
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
region box block -10 10 -10 10 -10 10
|
|
||||||
region liquid sphere 0 0 0 5
|
|
||||||
create_box 1 box
|
|
||||||
create_atoms 1 region liquid
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 0.65 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nvt temp 0.65 0.65 0.2
|
|
||||||
|
|
||||||
#dump id all atom 50 dump.sphere
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
#dump 2 all image 25 image.*.jpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 2 pad 3
|
|
||||||
|
|
||||||
#dump 3 all movie 25 movie.mpg type type &
|
|
||||||
# axes yes 0.8 0.02 view 60 -30
|
|
||||||
#dump_modify 3 pad 3
|
|
||||||
|
|
||||||
fix 2 all recenter 0 0 0 units lattice
|
|
||||||
compute p all pressure/spherical 0 0 0 0.25 15
|
|
||||||
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
|
||||||
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Reference in New Issue
Block a user