diff --git a/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C index 0a46a0ca2c..0bf2c95b67 100755 --- a/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C +++ b/src/lagrangian/molecularDynamics/molecule/molecule/molecule.C @@ -54,7 +54,7 @@ bool molecule::move(molecule::trackData& td) U_ += 0.5*deltaT*A_; } - while (td.keepParticle && !td.switchProcessor && tEnd > SMALL) + while (td.keepParticle && !td.switchProcessor && tEnd > (SMALL*SMALL)) { // set the lagrangian time-step scalar dt = min(dtMax, tEnd); @@ -178,6 +178,7 @@ void molecule::hitWallPatch { U_ -= 2*Un*nw; } + // } } diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict new file mode 100755 index 0000000000..c7ee598f50 --- /dev/null +++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/blockMeshDict @@ -0,0 +1,172 @@ +/*---------------------------------------------------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 1.3 | +| \\ / A nd | Web: http://www.openfoam.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ + +FoamFile +{ + version 2.0; + format ascii; + + root ""; + case ""; + instance ""; + local ""; + + class dictionary; + object blockMeshDict; +} + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +convertToMeters 0.25e-9; + +vertices +( + (0 0 0) //0 + (15 0 0) + (15 3 0) + (0 3 0) + (0 0 12) + (15 0 12) + (15 3 12) + (0 3 12) //7 + (22 0 0) + (22 3 0) + (22 0 12) + (22 3 12) //11 + (31 0 0) + (31 3 0) + (31 0 12) + (31 3 12) //15 + (20 9 0) + (17 9 0) + (20 9 12) + (17 9 12) //19 + (0 9 0) + (0 9 12) //21 + (31 9 0) + (31 9 12) //23 + (17 18 0) + (0 18 0) + (17 18 12) + (0 18 12) //27 + (31 18 0) + (20 18 0) + (31 18 12) + (20 18 12) //31 + (17 21 0) + (0 21 0) + (17 21 12) + (0 21 12) //35 + (31 21 0) + (20 21 0) + (31 21 12) + (20 21 12) //39 + (17 25 0) + (0 25 0) + (17 25 12) + (0 25 12) // 43 + (31 25 0) + (20 25 0) + (31 25 12) + (20 25 12) // 47 +); + +blocks +( + hex (0 1 2 3 4 5 6 7) bottomWall (15 3 6) simpleGrading (1 1 1) //1 + hex (1 8 9 2 5 10 11 6) bottomWall (3 3 6) simpleGrading (1 1 1) //2 + hex (2 9 16 17 6 11 18 19) bottomWall (3 6 6) simpleGrading (1 1 1) //3 + hex (8 12 13 9 10 14 15 11) bottomWall (9 3 6) simpleGrading (1 1 1) //4 + hex (3 2 17 20 7 6 19 21) liquid (15 6 6) simpleGrading (1 1 1) //5 + hex (20 17 24 25 21 19 26 27) liquid (15 9 6) simpleGrading (1 1 1) //6 + hex (25 24 32 33 27 26 34 35) liquid (15 3 6) simpleGrading (1 1 1) //6A + hex (17 16 29 24 19 18 31 26) liquid (3 9 6) simpleGrading (1 1 1) //7 + hex (16 22 28 29 18 23 30 31) liquid (9 9 6) simpleGrading (1 1 1) //8 + hex (29 28 36 37 31 30 38 39) liquid (9 3 6) simpleGrading (1 1 1) //8A + hex (9 13 22 16 11 15 23 18) liquid (9 6 6) simpleGrading (1 1 1) //9 + hex (33 32 40 41 35 34 42 43) topWall (15 3 6) simpleGrading (1 1 1) //10 + hex (32 37 45 40 34 39 47 42) topWall (3 3 6) simpleGrading (1 1 1) //11 + hex (24 29 37 32 26 31 39 34) topWall (3 3 6) simpleGrading (1 1 1) //12 + hex (37 36 44 45 39 38 46 47) topWall (9 3 6) simpleGrading (1 1 1) //13 +); + +patches +( + cyclic + periodicX + ( + (0 4 7 3) + (3 7 21 20) + (20 21 27 25) + (25 27 35 33) + (33 35 43 41) + (12 13 15 14) + (13 22 23 15) + (22 28 30 23) + (28 36 38 30) + (36 44 46 38) + ) + + cyclic + periodicZ + ( + (0 3 2 1) + (1 2 9 8) + (8 9 13 12) + (2 17 16 9) + (2 3 20 17) + (9 16 22 13) + (17 20 25 24) + (16 29 28 22) + (16 17 24 29) + (24 25 33 32) + (28 29 37 36) + (32 33 41 40) + (36 37 45 44) + (32 40 45 37) + (24 32 37 29) + (4 5 6 7) + (5 10 11 6) + (10 14 15 11) + (6 11 18 19) + (7 6 19 21) + (11 15 23 18) + (19 26 27 21) + (18 23 30 31) + (18 31 26 19) + (26 34 35 27) + (30 38 39 31) + (34 42 43 35) + (38 46 47 39) + (34 39 47 42) + (26 31 39 34) + ) + + wall + outerBoundaryBottom + ( + (0 1 5 4) + (1 8 10 5) + (8 12 14 10) + ) + + wall + outerBoundaryTop + ( + (40 41 43 42) + (44 45 47 46) + (40 42 47 45) + ) +); + +mergePatchPairs +( +); + + +// ************************************************************************* // diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary new file mode 100644 index 0000000000..eaeb38f09e --- /dev/null +++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/boundary @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: http://www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class polyBoundaryMesh; + location "constant/polyMesh"; + object boundary; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +4 +( + periodicX + { + type cyclic; + nFaces 288; + startFace 10710; + featureCos 0.9; + } + periodicZ + { + type cyclic; + nFaces 1296; + startFace 10998; + featureCos 0.9; + } + outerBoundaryBottom + { + type wall; + nFaces 162; + startFace 12294; + } + outerBoundaryTop + { + type wall; + nFaces 162; + startFace 12456; + } +) + +// ************************************************************************* // diff --git a/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones new file mode 100644 index 0000000000..80eac3fa56 --- /dev/null +++ b/tutorials/gnemdFoam/constrictedChannel/constant/polyMesh/cellZones @@ -0,0 +1,3939 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: http://www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class regIOobject; + location "constant/polyMesh"; + object cellZones; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +3 +( +bottomWall +{ + type cellZone; +cellLabels List