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@ -35,6 +35,7 @@ discussion.
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These are the sample problems and their output in the various
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sub-directories:
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body: body particles, 2d system
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colloid: big colloid particles in a small particle solvent, 2d system
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comb: models using the COMB potential
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crack: crack propagation in a 2d solid
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@ -48,6 +49,7 @@ gpu: use of the GPU package for GPU acceleration
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hugoniostat: Hugoniostat shock dynamics
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indent: spherical indenter into a 2d solid
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kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
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line: line segment particles in 2d rigid bodies
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meam: MEAM test for SiC and shear (same as shear examples)
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melt: rapid melt of 3d LJ system
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micelle: self-assembly of small lipid-like molecules into 2d bilayers
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@ -65,6 +67,7 @@ rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void
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srd: stochastic rotation dynamics (SRD) particles as solvent
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tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si
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tri: triangular particles in rigid bodies
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Here is how you might run and visualize one of the sample problems:
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@ -37,8 +37,8 @@ timestep 0.002
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compute q all property/atom quatw quati quatj quatk
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#dump 1 all custom 100 dump.ellipse.gayberne &
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# id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
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dump 1 all custom 100 dump.ellipse.gayberne &
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id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
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#dump 1 all image 100 image.*.jpg type type &
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# zoom 1.6 center d 0.5 0.5 0.5
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@ -47,4 +47,4 @@ thermo 100
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#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2
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#dump_modify 1 pad 4
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run 5000
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run 50000
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