From 00ebe9a3e8ae22aae3e474cc69f4b2f51f270f65 Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Mon, 9 Dec 2024 08:31:57 -0800 Subject: [PATCH 01/74] Squashed version of Will's commits. --- examples/granular/README_MDR.md | 46 + examples/granular/in.avicelTableting200 | 184 + examples/granular/in.avicelTableting20000 | 184 + .../granular/in.mpfem.triaxial12particles | 100 + .../granular/in.mpfem.triaxial14particles | 164 + examples/granular/spheres.data | 23 + examples/granular/spheres200.data | 211 + examples/granular/spheres20000.data | 20011 ++++++++++++++++ examples/granular/spheresSTLgeneration.data | 21 + src/GRANULAR/fix_wall_gran.cpp | 1 + src/GRANULAR/fix_wall_gran.h | 9 +- src/GRANULAR/fix_wall_gran_region.cpp | 6 + src/GRANULAR/fix_wall_gran_region.h | 20 +- src/GRANULAR/gran_sub_mod_normal.cpp | 770 + src/GRANULAR/gran_sub_mod_normal.h | 15 + src/GRANULAR/gran_sub_mod_rolling.cpp | 5 +- src/GRANULAR/granular_model.cpp | 2 +- src/GRANULAR/granular_model.h | 3 + src/GRANULAR/pair_granular.cpp | 90 + src/GRANULAR/pair_granular.h | 38 +- src/SRD/fix_srd.cpp | 18 +- src/csv_writer.h | 25 + src/fix_ave_chunk.cpp | 4 + src/fix_ave_chunk.h | 2 +- src/fix_mdr_mean_surf_disp.cpp | 539 + src/fix_mdr_mean_surf_disp.h | 46 + src/fix_mdr_radius_update.cpp | 384 + src/fix_mdr_radius_update.h | 66 + src/variable.cpp | 24 +- src/verlet.cpp | 2 +- 30 files changed, 22983 insertions(+), 30 deletions(-) create mode 100644 examples/granular/README_MDR.md create mode 100644 examples/granular/in.avicelTableting200 create mode 100644 examples/granular/in.avicelTableting20000 create mode 100644 examples/granular/in.mpfem.triaxial12particles create mode 100644 examples/granular/in.mpfem.triaxial14particles create mode 100644 examples/granular/spheres.data create mode 100644 examples/granular/spheres200.data create mode 100644 examples/granular/spheres20000.data create mode 100644 examples/granular/spheresSTLgeneration.data create mode 100644 src/csv_writer.h create mode 100644 src/fix_mdr_mean_surf_disp.cpp create mode 100644 src/fix_mdr_mean_surf_disp.h create mode 100644 src/fix_mdr_radius_update.cpp create mode 100644 src/fix_mdr_radius_update.h diff --git a/examples/granular/README_MDR.md b/examples/granular/README_MDR.md new file mode 100644 index 0000000000..74083cef47 --- /dev/null +++ b/examples/granular/README_MDR.md @@ -0,0 +1,46 @@ +# Building the executable: +------------------------------------------------------------------------------- + +CMAKE may be used to build the executable, below is a short shell script that builds a fresh version of the executable. + + #!/bin/bash + + rm -r build + mkdir build; cd build + cmake ../cmake + PKGS="-D PKG_GRANULAR=on -D PKG_VTK=on -D PKG_SRD=on -D PKG_MPI=on" + cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake $PKGS ../cmake + cmake --build . -- -j 10 + +The GRANULAR package allows DEM simulation in LAMMPS and the VTK package allows creation of VTK files for viewing in paraview. The SRD package is for fluid coupling and the MPI is for parallelization. There are various other ways to build the lammps executable if you are interested: https://docs.lammps.org/Build.html. + + +# Running the code: +------------------------------------------------------------------------------- + +In the sims directory of the code base there is a folder called avicelTableting. Inside there is an input file called in.avicelTableting200. This input file defines a tableting simulation that is composed of die filling, compaction, release, and ejection. The geometry of the simulation is modeled after a real compaction simulator die. The material properties that are set roughly represent Avicel PH102. To run this simulation in serial, navigate inside the avicelTableting folder and run the following command: + + (path to lmp executable) < in.avicelTableting200 + +The simulation consists of 200 particles and takes ~10 minutes to run on a 2021 M1 Max. To generate a new packing with particles of different radii or distribution you can use the matlab script within generatePackings called generateCylinderPacking.m. It allows you to define the cylinder size, number of desired particles, minimum radius, and maximum radius. It will then generate a packing called spheres.data that is saved in the avicelTableting folder. If you change the distribution of the particle packing make sure to update the following items in the input script: + + neighbor - should be ~1.5x greater than the max radius Rmax. + timestep - dt = 0.35*sqrt{m/k} = 0.35*sqrt{(rho*4/3*pi*Rmin^3)/(kappa*Rmin)}. + variable atomRadius - specified value in front of prefactor should match Rmin from generateCylinderPacking.m. + +Once running the program should output three files a dump file and two csv files. The dump file can be used in Ovito for visualization. If you desire vtk files for visualization in Paraview create a folder called post and uncomment the dump command in in.avicelTableting. The generated csv files contain the upper punch displacement force relation and particle stress information. + +Plots of the axial stress and radial stress versus displacement can be generated using the matlab script avicelTabletingPlotStresses.m. The script will work even while the simulation is in the middle of running and is a good way to check on the status of the simulation. + +The other input script in the folder is in.avicelTableting20000 this 20,000 particle simulation is the exact one presented in Zunker et al., 2024 and is most efficiently run in parallel with the following command: + + mpirun --np 4 (path to lmp executable) -in in.avicelTableting20000 + +Anticipate this simulation to take longer to run, on a 2021 M1 Max running in parallel on 4 processors the simulation took 28 hours to complete. + +Also within the sims directory is the MPFEM folder, which contains two small simulations involving the compaction of 14 monodisperse particles and 12 tridisperse particles as described in Zunker et al., 2024. The input files for these simulations can then be run using the following commands: + + (path to lmp executable) < in.triaxial14particles + (path to lmp executable) < in.triaxial12particles + +The outputs of each of these simulations are a dump file and a .csv containing the measured forces in each principal direction. To visualize the measured stresses you can run the Matlab script macro_stresses.m. This will plot stresses for both the LAMMPS results and data from corresponding FEM simulations. The Abaqus 2022 input files for the monodisperse and tridisperse FEM are included in the folder as MPFEM.inp and MPFEM_diff_radii.inp, respectively. For convenience, the principal stress output data for these FEM simulations is already included in the folder as fem.mat and fem_diff_radii.mat. \ No newline at end of file diff --git a/examples/granular/in.avicelTableting200 b/examples/granular/in.avicelTableting200 new file mode 100644 index 0000000000..8fe3251d78 --- /dev/null +++ b/examples/granular/in.avicelTableting200 @@ -0,0 +1,184 @@ +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 1.0e-3 bin +neigh_modify every 10 delay 2000 check no +timestep 1.35e-7 +#processors 2 2 1 + +######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### + +boundary f f f +read_data spheres200.data + +######################################### ADD DIE AND ATOM PARAMETERIZATION ############################################## + +variable atomRadius equal 0.44e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +pair_style granular +# mdr = E, nu, Y, gamma, psi_b, CoR +# linear_history = k_t, x_gamma,t, mu_s +variable YoungsModulus equal 5e9 +variable YieldStress equal 1.9e8 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 2000 +variable SurfaceEnergyWall equal 0.0 +variable CoR equal 0.5 +variable psi_b equal 0.5 +variable beta equal -ln(${CoR})/sqrt(ln(${CoR})^2+PI^2) +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable gamma_roll equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} damping none tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none +#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none + +######################################### ADD DIE AND PUNCH WALLS ################################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 +variable disp_xPlanePos equal 0.0 +variable disp_xPlaneNeg equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} damping none tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" +#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" +#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none" + +variable dieHeight2 equal 2*${dieHeight} + +region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box +region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box +region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box +variable dieRadiusPlus equal ${dieRadius}*1.05 +variable dieRadiusPlusNeg equal -${dieRadiusPlus} +region xPlanePos plane ${dieRadiusPlus} 0 0 -1 0 0 side in units box move v_disp_xPlanePos NULL NULL units box +region xPlaneNeg plane ${dieRadiusPlusNeg} 0 0 1 0 0 side in units box move v_disp_xPlaneNeg NULL NULL units box + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts +fix xPlanePos all wall/gran/region ${wall_contact_string} region xPlanePos contacts +fix xPlaneNeg all wall/gran/region ${wall_contact_string} region xPlaneNeg contacts + +compute avgPunchForce all reduce sum f_upperPunch[4] +variable avgPunchForce equal c_avgPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce +compute fractureForce all reduce sum f_xPlanePos[2] +variable fractureForce equal c_fractureForce + +fix print1 all print 1 "${disp_upper} ${avgPunchForce} ${avgLowerPunchForce} ${fractureForce}" file upperPunchDispForce.csv screen no +fix printSTL all print 1 "${disp_upper} ${disp_lower}" file punch_disp_STL_generation.csv screen no + +##################################### INSERT PARTICLES #################################################### + +fix 1 all nve/sphere +fix grav all gravity 9.81 vector 0 0 -1 + +######################################## SCREEN OUTPUT #################################################### + +#variable ax atom fx/mass +#variable ay atom fy/mass +#variable az atom fz/mass +#variable aMag atom sqrt(v_ax*v_ax+v_ay*v_ay+v_az*v_az) +#variable force atom sqrt(fx^2+fy^2+fz^2) +#compute aMagAvg all reduce ave v_aMag +#variable forceToAccelRatio atom v_force/(mass*v_aMag) + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke vol v_disp_upper #c_aMagAvg +thermo 100 +thermo_modify lost ignore norm no + +##################################### SET UP DUMP OUTPUTS #################################################### + +compute ke all ke/atom +variable output_rate equal round(1e-3/dt) +#variable output_rate equal 10 + +#dump 1 all custom 1 uniaxialCompression id type f_plane_yz_neg[*] +#variable az_upperPunch atom f_upperPunch[7] +#variable afz_upperPunch atom f_upperPunch[4] +#fix log all print 1 "${delta} ${fx_neg}" file uniaxialCompression.csv title "del,fx_yz_neg" screen no + +run 0 + +compute sigmaxx all property/atom d_sigmaxx +compute sigmayy all property/atom d_sigmayy +compute sigmazz all property/atom d_sigmazz +compute Velas all property/atom d_Velas +compute adhesive_length all property/atom d_adhesive_length + +compute sigmaxx_ave all reduce ave c_sigmaxx +compute sigmayy_ave all reduce ave c_sigmayy +compute sigmazz_ave all reduce ave c_sigmazz +compute Velas_sum all reduce sum c_Velas +compute adhesive_length_ave all reduce ave c_adhesive_length + +variable sxx_ave equal c_sigmaxx_ave +variable syy_ave equal c_sigmayy_ave +variable szz_ave equal c_sigmazz_ave +variable Vparticles equal c_Velas_sum +variable adh_length_ave equal c_adhesive_length_ave + +fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles} ${adh_length_ave}" file avgStresses.csv screen no +dump dumpParticles all custom ${output_rate} avicelTableting.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz #v_aMag v_force v_forceToAccelRatio +#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +######################################### RUN SIMULATION ########################################## + +variable upper_punch_stroke equal 0.6733*${dieHeight} # 0.6733 +variable vel_upper equal 0.25 + +variable settling_steps equal round(0.02/dt) +variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) +variable ejection_steps equal ${compression_steps} +variable free_float_steps equal round(0.02/dt) +variable total_steps equal ${settling_steps}+${compression_steps}+${ejection_steps}+${free_float_steps} + +print "Total steps = ${total_steps}" + +##### SETTLING ##### + +run ${settling_steps} + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +run ${short_release} # 189170 upto # + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_upper equal ${dieHeight}*0.9 +variable max_disp equal ${dieRadius}*0.75 +#variable disp_xPlanePos equal -${max_disp}*elapsed/${free_float_steps} +#variable disp_xPlaneNeg equal -v_disp_xPlanePos +run ${free_float_steps} + diff --git a/examples/granular/in.avicelTableting20000 b/examples/granular/in.avicelTableting20000 new file mode 100644 index 0000000000..51e6dd5699 --- /dev/null +++ b/examples/granular/in.avicelTableting20000 @@ -0,0 +1,184 @@ +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 0.22e-3 bin +neigh_modify every 10 delay 2000 check no +timestep 0.3e-7 +processors 2 2 1 + +######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### + +boundary f f f +read_data spheres.data + +######################################### ADD DIE AND ATOM PARAMETERIZATION ############################################## + +variable atomRadius equal 0.0961e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +pair_style granular +# mdr = E, nu, Y, gamma, psi_b, CoR +# linear_history = k_t, x_gamma,t, mu_s +variable YoungsModulus equal 5e9 +variable YieldStress equal 1.9e8 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 450 +variable SurfaceEnergyWall equal 0.0 +variable CoR equal 0.5 +variable psi_b equal 0.5 +variable beta equal -ln(${CoR})/sqrt(ln(${CoR})^2+PI^2) +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable gamma_roll equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} damping none tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none +#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none + +######################################### ADD DIE AND PUNCH WALLS ################################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 +variable disp_xPlanePos equal 0.0 +variable disp_xPlaneNeg equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} damping none tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" +#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" +#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none" + +variable dieHeight2 equal 2*${dieHeight} + +region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box +region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box +region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box +variable dieRadiusPlus equal ${dieRadius}*1.05 +variable dieRadiusPlusNeg equal -${dieRadiusPlus} +region xPlanePos plane ${dieRadiusPlus} 0 0 -1 0 0 side in units box move v_disp_xPlanePos NULL NULL units box +region xPlaneNeg plane ${dieRadiusPlusNeg} 0 0 1 0 0 side in units box move v_disp_xPlaneNeg NULL NULL units box + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts +fix xPlanePos all wall/gran/region ${wall_contact_string} region xPlanePos contacts +fix xPlaneNeg all wall/gran/region ${wall_contact_string} region xPlaneNeg contacts + +compute avgPunchForce all reduce sum f_upperPunch[4] +variable avgPunchForce equal c_avgPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce +compute fractureForce all reduce sum f_xPlanePos[2] +variable fractureForce equal c_fractureForce + +fix print1 all print 1 "${disp_upper} ${avgPunchForce} ${avgLowerPunchForce} ${fractureForce}" file upperPunchDispForce.csv screen no +fix printSTL all print 1 "${disp_upper} ${disp_lower}" file punch_disp_STL_generation.csv screen no + +##################################### INSERT PARTICLES #################################################### + +fix 1 all nve/sphere +fix grav all gravity 9.81 vector 0 0 -1 + +######################################## SCREEN OUTPUT #################################################### + +#variable ax atom fx/mass +#variable ay atom fy/mass +#variable az atom fz/mass +#variable aMag atom sqrt(v_ax*v_ax+v_ay*v_ay+v_az*v_az) +#variable force atom sqrt(fx^2+fy^2+fz^2) +#compute aMagAvg all reduce ave v_aMag +#variable forceToAccelRatio atom v_force/(mass*v_aMag) + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke vol v_disp_upper #c_aMagAvg +thermo 100 +thermo_modify lost ignore norm no + +##################################### SET UP DUMP OUTPUTS #################################################### + +compute ke all ke/atom +variable output_rate equal round(1e-4/dt) +#variable output_rate equal 10 + +#dump 1 all custom 1 uniaxialCompression id type f_plane_yz_neg[*] +#variable az_upperPunch atom f_upperPunch[7] +#variable afz_upperPunch atom f_upperPunch[4] +#fix log all print 1 "${delta} ${fx_neg}" file uniaxialCompression.csv title "del,fx_yz_neg" screen no + +run 0 + +compute sigmaxx all property/atom d_sigmaxx +compute sigmayy all property/atom d_sigmayy +compute sigmazz all property/atom d_sigmazz +compute Velas all property/atom d_Velas +compute adhesive_length all property/atom d_adhesive_length + +compute sigmaxx_ave all reduce ave c_sigmaxx +compute sigmayy_ave all reduce ave c_sigmayy +compute sigmazz_ave all reduce ave c_sigmazz +compute Velas_sum all reduce sum c_Velas +compute adhesive_length_ave all reduce ave c_adhesive_length + +variable sxx_ave equal c_sigmaxx_ave +variable syy_ave equal c_sigmayy_ave +variable szz_ave equal c_sigmazz_ave +variable Vparticles equal c_Velas_sum +variable adh_length_ave equal c_adhesive_length_ave + +fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles} ${adh_length_ave}" file avgStresses.csv screen no +dump dumpParticles all custom ${output_rate} avicelTableting.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz #v_aMag v_force v_forceToAccelRatio +#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +######################################### RUN SIMULATION ########################################## + +variable upper_punch_stroke equal 0.6905*${dieHeight} # 0.6733 +variable vel_upper equal 0.25 + +variable settling_steps equal round(0.02/dt) +variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) +variable ejection_steps equal ${compression_steps} +variable free_float_steps equal round(0.02/dt) +variable total_steps equal ${settling_steps}+${compression_steps}+${ejection_steps}+${free_float_steps} + +print "Total steps = ${total_steps}" + +##### SETTLING ##### + +run ${settling_steps} + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +run ${short_release} # 189170 upto # + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_upper equal ${dieHeight}*0.9 +variable max_disp equal ${dieRadius}*0.75 +#variable disp_xPlanePos equal -${max_disp}*elapsed/${free_float_steps} +#variable disp_xPlaneNeg equal -v_disp_xPlanePos +run ${free_float_steps} + diff --git a/examples/granular/in.mpfem.triaxial12particles b/examples/granular/in.mpfem.triaxial12particles new file mode 100644 index 0000000000..8c417086bc --- /dev/null +++ b/examples/granular/in.mpfem.triaxial12particles @@ -0,0 +1,100 @@ +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 2 bin +neigh_modify delay 0 +timestep 1e-6 + +######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### + +boundary f f f +read_data spheres.data +fix integr all nve/sphere + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +variable atomRadius equal 0.5 + +pair_style granular +# mdr = E, nu, Y, gamma, psi_b, CoR +# linear_history = k_t, x_gamma,t, mu_s +variable YoungsModulus equal 1e9 +variable PoissonsRatio equal 0.3 +variable YieldStress equal 50e6 +variable SurfaceEnergy equal 0.0 +variable psi_b equal 0.5 +variable CoR equal 0.5 +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 +variable mu_s equal 0.5 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none + +######################################### ADD IN PLANES ################################################ + +variable boxWidth equal 3 +variable halfBoxWidth equal ${boxWidth}/2 + +variable plane_disp equal 0.0 +variable plane_disp_neg equal 0.0 + +region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" + +fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts +fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts +fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts +fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts +fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts +fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts + +compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] +variable plane_xy_neg_force equal c_plane_xy_neg_force + +compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] +variable plane_xz_neg_force equal c_plane_xz_neg_force + +compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] +variable plane_yz_neg_force equal c_plane_yz_neg_force + +fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file lammps_macro_force_disp_diff_radii.csv screen no + +######################################## SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke c_1 vol +thermo 100 +thermo_modify lost ignore norm no + +##################################### DEFINE WALL MOVEMENT ################################################# + +variable disp_max equal 0.499 +variable ddisp equal 0.00001 +variable compression_steps equal round(${disp_max}/${ddisp}) +variable output_rate equal round(${compression_steps}/100) + +##################################### SET UP DUMP OUTPUTS #################################################### + +#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius +dump dumpParticles all custom ${output_rate} triaxial12particles.dump id type mass x y z vx vy vz fx fy fz radius + +#################################### COMPRESS THE PARTICLES ################################################## + +run 0 + +variable plane_disp equal ${ddisp}*elapsed +variable plane_disp_neg equal -${ddisp}*elapsed + +run ${compression_steps} + +#################################### UNCOMPRESS THE PARTICLES ################################################ diff --git a/examples/granular/in.mpfem.triaxial14particles b/examples/granular/in.mpfem.triaxial14particles new file mode 100644 index 0000000000..13c7b2232b --- /dev/null +++ b/examples/granular/in.mpfem.triaxial14particles @@ -0,0 +1,164 @@ +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 2 bin +neigh_modify delay 0 +timestep 1e-6 +#processors 1 2 1 + +######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### + +boundary f f f +region box block -100 100 -100 100 -100 100 units box +create_box 2 box +fix integr all nve/sphere + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +variable atomRadius equal 0.5 + +pair_style granular +# mdr = E, nu, Y, gamma, psi_b, CoR +# linear_history = k_t, x_gamma,t, mu_s +variable YoungsModulus equal 1e9 +variable PoissonsRatio equal 0.3 +variable YieldStress equal 50e6 +variable SurfaceEnergy equal 0.0 +variable psi_b equal 0.5 +variable CoR equal 0.5 +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 +variable mu_s equal 0.5 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none + +######################################### ADD IN PLANES ################################################ + +variable boxWidth equal 3 +variable halfBoxWidth equal ${boxWidth}/2 + +variable plane_disp equal 0.0 +variable plane_disp_neg equal 0.0 + +region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" + +fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts +fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts +fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts +fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts +fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts +fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts + +compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] +variable plane_xy_neg_force equal c_plane_xy_neg_force + +compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] +variable plane_xz_neg_force equal c_plane_xz_neg_force + +compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] +variable plane_yz_neg_force equal c_plane_yz_neg_force + +fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file lammps_macro_force_disp.csv screen no + +##################################### INSERT PARTICLES #################################################### + +# PARTICLE PROPERTIES +variable d equal 1 +variable den equal 1000 + +create_atoms 1 single -0.1682 0.1113 0.1492 units box +group atomOne id 1 +set atom 1 diameter ${d} density ${den} + +create_atoms 1 single 0.6234 -0.5134 0.4198 units box +group atomTwo id 2 +set atom 2 diameter ${d} density ${den} + +create_atoms 1 single 0.8958 0.8304 0.1353 units box +group atomThree id 3 +set atom 3 diameter ${d} density ${den} + +create_atoms 1 single -0.1058 -0.9321 -0.2803 units box +group atomFour id 4 +set atom 4 diameter ${d} density ${den} + +create_atoms 1 single -0.7816 0.5089 -0.5358 units box +group atomFive id 5 +set atom 5 diameter ${d} density ${den} + +create_atoms 1 single 0.09169 -0.1675 -0.9413 units box +group atomSix id 6 +set atom 6 diameter ${d} density ${den} + +create_atoms 1 single -0.8324 -0.6242 -0.9531 units box +group atomSeven id 7 +set atom 7 diameter ${d} density ${den} + +create_atoms 1 single -0.8994 -0.6587 0.9025 units box +group atomEight id 8 +set atom 8 diameter ${d} density ${den} + +create_atoms 1 single -0.08605 0.8565 0.8629 units box +group atomNine id 9 +set atom 9 diameter ${d} density ${den} + +create_atoms 1 single 0.7989 0.8445 -0.9942 units box +group atomTen id 10 +set atom 10 diameter ${d} density ${den} + +create_atoms 1 single 0.9317 -0.8971 -0.8523 units box +group atomEleven id 11 +set atom 11 diameter ${d} density ${den} + +create_atoms 1 single -0.979 0.3867 0.7977 units box +group atomTwelve id 12 +set atom 12 diameter ${d} density ${den} + +create_atoms 1 single 0.9926 0.2609 0.9693 units box +group atomThirteen id 13 +set atom 13 diameter ${d} density ${den} + +create_atoms 1 single 0.9814 0.01161 -0.4335 units box +group atomFourteen id 14 +set atom 14 diameter ${d} density ${den} + +######################################## SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke c_1 vol +thermo 100 +thermo_modify lost ignore norm no + +##################################### DEFINE WALL MOVEMENT ################################################# + +variable disp_max equal 0.45 +variable ddisp equal 0.00001 +variable compression_steps equal round(${disp_max}/${ddisp}) +variable output_rate equal round(${compression_steps}/100) + +##################################### SET UP DUMP OUTPUTS #################################################### + +#dump dmp all vtk ${output_rate} post/triaxial14particles_*.vtk id type mass x y z vx vy vz fx fy fz radius +dump dumpParticles all custom ${output_rate} triaxial14particles.dump id type mass x y z vx vy vz fx fy fz radius + +#################################### COMPRESS THE PARTICLES ################################################## + +run 0 + +variable plane_disp equal ${ddisp}*elapsed +variable plane_disp_neg equal -${ddisp}*elapsed + +run ${compression_steps} + +#################################### UNCOMPRESS THE PARTICLES ################################################ diff --git a/examples/granular/spheres.data b/examples/granular/spheres.data new file mode 100644 index 0000000000..b4f07511ac --- /dev/null +++ b/examples/granular/spheres.data @@ -0,0 +1,23 @@ +#LAMMPS data file created by matlab. +12 atoms + +1 atom types + +-10.0000000000 10.0000000000 xlo xhi +-10.0000000000 10.0000000000 ylo yhi +-10.0000000000 10.0000000000 zlo zhi + +Atoms + +1 1 0.8000000000 1000.0000000000 0.0717535226 -0.2092222842 0.3662146798 +2 1 1.2000000000 1000.0000000000 -0.8233763986 -0.7426114800 -0.8263932264 +3 1 0.8000000000 1000.0000000000 -1.0685863278 -0.4494609702 0.2196698078 +4 1 0.8000000000 1000.0000000000 0.5829432471 -1.0098803839 -0.7607543861 +5 1 0.8000000000 1000.0000000000 -0.8658471132 0.6951192569 0.0107556658 +6 1 1.2000000000 1000.0000000000 0.3966456126 0.7215053869 -0.7540113087 +7 1 1.2000000000 1000.0000000000 0.7316242921 0.8996483982 0.6751483031 +8 1 1.0000000000 1000.0000000000 0.6267527768 -0.8419367233 0.6964197101 +9 1 0.8000000000 1000.0000000000 -0.0409043189 -0.1452314035 -1.0102948313 +10 1 0.8000000000 1000.0000000000 -0.9495107709 0.6760151650 -0.9220534482 +11 1 1.0000000000 1000.0000000000 -0.7488486472 0.2188003421 0.7892021020 +12 1 1.2000000000 1000.0000000000 0.8968590780 -0.2350366437 -0.2006719701 diff --git a/examples/granular/spheres200.data b/examples/granular/spheres200.data new file mode 100644 index 0000000000..f39724477d --- /dev/null +++ b/examples/granular/spheres200.data @@ -0,0 +1,211 @@ +#LAMMPS data file created by matlab. +200 atoms + +1 atom types + +-0.005000 0.005000 xlo xhi +-0.005000 0.005000 ylo yhi +-0.001000 0.020000 zlo zhi + +Atoms + +1 1 0.001206 1560.000000 -0.000938 0.000556 0.000883 +2 1 0.000953 1560.000000 -0.002626 -0.000145 0.002778 +3 1 0.001035 1560.000000 -0.000434 0.000172 0.008458 +4 1 0.001225 1560.000000 -0.003126 -0.000604 0.004986 +5 1 0.001119 1560.000000 0.000772 0.002972 0.002568 +6 1 0.001243 1560.000000 -0.000363 0.001184 0.004927 +7 1 0.001173 1560.000000 0.000218 0.000243 0.005475 +8 1 0.000937 1560.000000 0.000033 0.000029 0.003141 +9 1 0.001055 1560.000000 -0.001660 0.001975 0.008611 +10 1 0.000938 1560.000000 -0.001818 0.002352 0.002534 +11 1 0.000990 1560.000000 0.001592 0.000435 0.004416 +12 1 0.000927 1560.000000 -0.001659 -0.000004 0.005901 +13 1 0.001272 1560.000000 0.002972 0.000553 0.007291 +14 1 0.001226 1560.000000 0.002090 0.000983 0.001406 +15 1 0.000957 1560.000000 0.002241 -0.001608 0.001304 +16 1 0.001020 1560.000000 -0.001944 0.001290 0.002030 +17 1 0.001289 1560.000000 -0.002256 -0.001173 0.003474 +18 1 0.000998 1560.000000 0.000771 0.002127 0.000906 +19 1 0.000927 1560.000000 0.000186 0.000567 0.001207 +20 1 0.001095 1560.000000 -0.000937 -0.003179 0.008173 +21 1 0.001006 1560.000000 -0.001736 0.000751 0.004618 +22 1 0.001037 1560.000000 0.000784 0.001844 0.002380 +23 1 0.001297 1560.000000 0.000234 -0.001597 0.008560 +24 1 0.001017 1560.000000 0.002454 -0.000505 0.001171 +25 1 0.001110 1560.000000 -0.000803 -0.000415 0.003714 +26 1 0.001192 1560.000000 0.002283 0.000648 0.003048 +27 1 0.000992 1560.000000 -0.000065 -0.000545 0.007062 +28 1 0.001116 1560.000000 0.002174 -0.001463 0.005830 +29 1 0.001258 1560.000000 0.001602 0.001853 0.007246 +30 1 0.001055 1560.000000 -0.001535 -0.002770 0.007196 +31 1 0.000958 1560.000000 -0.000438 -0.000260 0.004709 +32 1 0.001188 1560.000000 0.000339 -0.000355 0.009171 +33 1 0.001166 1560.000000 0.002513 -0.001215 0.004434 +34 1 0.000907 1560.000000 0.001905 -0.000373 0.004921 +35 1 0.001245 1560.000000 -0.000091 -0.002620 0.004150 +36 1 0.001302 1560.000000 0.003292 0.000184 0.005377 +37 1 0.001305 1560.000000 0.002099 0.001261 0.008939 +38 1 0.000988 1560.000000 0.003274 0.000136 0.003667 +39 1 0.000892 1560.000000 0.001798 -0.002104 0.008610 +40 1 0.001247 1560.000000 -0.003058 -0.000575 0.000948 +41 1 0.000900 1560.000000 -0.000258 -0.000469 0.001478 +42 1 0.000945 1560.000000 -0.001434 -0.001711 0.004610 +43 1 0.000977 1560.000000 -0.001410 0.002808 0.004963 +44 1 0.000930 1560.000000 -0.002110 -0.001362 0.006749 +45 1 0.000931 1560.000000 0.001256 -0.000876 0.000844 +46 1 0.000901 1560.000000 0.000899 -0.001189 0.005316 +47 1 0.000940 1560.000000 -0.002189 -0.000047 0.007240 +48 1 0.001217 1560.000000 -0.000108 -0.001333 0.002257 +49 1 0.001088 1560.000000 0.001364 -0.000594 0.002789 +50 1 0.001143 1560.000000 -0.000311 -0.001425 0.006092 +51 1 0.001054 1560.000000 0.002262 0.002312 0.004315 +52 1 0.001016 1560.000000 -0.000724 0.000741 0.003295 +53 1 0.001051 1560.000000 0.000527 -0.001987 0.003307 +54 1 0.000905 1560.000000 0.000827 0.001457 0.005868 +55 1 0.001195 1560.000000 -0.001176 -0.000645 0.000798 +56 1 0.001253 1560.000000 0.002583 -0.001847 0.003310 +57 1 0.000982 1560.000000 0.001551 -0.002803 0.005076 +58 1 0.000945 1560.000000 -0.000481 0.000354 0.007220 +59 1 0.001040 1560.000000 -0.002736 0.001076 0.008769 +60 1 0.000917 1560.000000 0.000826 -0.001887 0.006449 +61 1 0.000914 1560.000000 -0.001171 -0.001592 0.007266 +62 1 0.000959 1560.000000 0.000834 -0.002671 0.007105 +63 1 0.000990 1560.000000 -0.000251 -0.001327 0.004339 +64 1 0.001220 1560.000000 0.001384 0.002896 0.005874 +65 1 0.000949 1560.000000 -0.001340 -0.000608 0.007496 +66 1 0.001306 1560.000000 0.002187 0.002068 0.002629 +67 1 0.001206 1560.000000 0.000148 0.001506 0.008517 +68 1 0.001123 1560.000000 0.001288 -0.000303 0.006613 +69 1 0.001151 1560.000000 -0.000876 0.001549 0.001740 +70 1 0.001315 1560.000000 -0.001902 -0.002590 0.001344 +71 1 0.000927 1560.000000 0.002285 -0.000866 0.006900 +72 1 0.001279 1560.000000 -0.000165 0.002689 0.007449 +73 1 0.000910 1560.000000 0.001009 0.001054 0.005049 +74 1 0.001148 1560.000000 -0.002229 -0.001285 0.008736 +75 1 0.001067 1560.000000 -0.000261 -0.002945 0.002157 +76 1 0.000993 1560.000000 -0.001641 0.002272 0.007601 +77 1 0.001228 1560.000000 0.001939 -0.000214 0.008903 +78 1 0.001076 1560.000000 0.000767 0.001172 0.003556 +79 1 0.001105 1560.000000 -0.000561 0.002493 0.004214 +80 1 0.001195 1560.000000 0.002694 -0.000817 0.007949 +81 1 0.001239 1560.000000 -0.000968 -0.003145 0.006096 +82 1 0.001083 1560.000000 -0.000808 0.001813 0.006396 +83 1 0.000923 1560.000000 0.000632 -0.001437 0.001310 +84 1 0.000981 1560.000000 -0.001842 0.002774 0.006508 +85 1 0.000998 1560.000000 -0.002775 0.001616 0.001453 +86 1 0.000979 1560.000000 -0.002520 0.001715 0.007741 +87 1 0.001002 1560.000000 -0.001465 -0.001931 0.006048 +88 1 0.000958 1560.000000 0.003264 0.000707 0.001189 +89 1 0.001052 1560.000000 -0.001314 -0.000701 0.002721 +90 1 0.001096 1560.000000 0.001154 0.002129 0.004403 +91 1 0.001104 1560.000000 0.002118 0.001977 0.000794 +92 1 0.001263 1560.000000 -0.001499 -0.002764 0.003441 +93 1 0.001086 1560.000000 -0.001096 0.002514 0.001154 +94 1 0.000895 1560.000000 0.001130 0.000029 0.001045 +95 1 0.000964 1560.000000 0.000905 -0.003200 0.000542 +96 1 0.000898 1560.000000 -0.000868 0.003148 0.008306 +97 1 0.000907 1560.000000 -0.001406 0.001144 0.007862 +98 1 0.001176 1560.000000 0.001246 -0.001074 0.004327 +99 1 0.001148 1560.000000 0.001512 -0.002739 0.003346 +100 1 0.000922 1560.000000 0.001470 -0.000036 0.007695 +101 1 0.001031 1560.000000 -0.002751 0.000928 0.004124 +102 1 0.001030 1560.000000 -0.000177 -0.002370 0.005374 +103 1 0.000915 1560.000000 0.000824 0.000521 0.007070 +104 1 0.001085 1560.000000 -0.002281 -0.000023 0.009123 +105 1 0.001004 1560.000000 -0.000167 0.002610 0.008905 +106 1 0.001060 1560.000000 -0.000389 -0.002220 0.007688 +107 1 0.000920 1560.000000 -0.000483 0.003231 0.006505 +108 1 0.001122 1560.000000 0.001781 -0.001547 0.002237 +109 1 0.001172 1560.000000 -0.002650 0.000830 0.005429 +110 1 0.001137 1560.000000 -0.000030 -0.003246 0.001024 +111 1 0.001315 1560.000000 0.001470 -0.001735 0.007580 +112 1 0.001245 1560.000000 0.000481 -0.003067 0.006025 +113 1 0.000904 1560.000000 0.000632 -0.000184 0.002010 +114 1 0.000883 1560.000000 -0.001828 0.002191 0.003819 +115 1 0.000974 1560.000000 0.002167 0.001616 0.006226 +116 1 0.001150 1560.000000 0.000871 -0.002731 0.002136 +117 1 0.001312 1560.000000 -0.000326 -0.001971 0.001000 +118 1 0.000914 1560.000000 0.001020 0.000810 0.002086 +119 1 0.001136 1560.000000 -0.000101 -0.003277 0.007246 +120 1 0.000991 1560.000000 -0.001944 0.000576 0.003215 +121 1 0.001216 1560.000000 -0.000913 -0.001165 0.008857 +122 1 0.001045 1560.000000 -0.003110 0.001062 0.002973 +123 1 0.000918 1560.000000 0.000348 0.000365 0.004046 +124 1 0.001279 1560.000000 -0.000884 0.003087 0.002268 +125 1 0.001065 1560.000000 -0.002238 0.001309 0.006452 +126 1 0.001012 1560.000000 -0.002059 -0.001354 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1560.000000 0.002629 -0.001472 0.009817 +19947 1 0.000287 1560.000000 0.003698 -0.001076 0.004690 +19948 1 0.000201 1560.000000 0.000283 -0.002481 0.001119 +19949 1 0.000238 1560.000000 0.002664 -0.002754 0.000929 +19950 1 0.000203 1560.000000 0.001186 0.003634 0.001679 +19951 1 0.000258 1560.000000 0.001354 0.000712 0.003762 +19952 1 0.000236 1560.000000 -0.003424 -0.001632 0.005202 +19953 1 0.000196 1560.000000 -0.002017 0.002288 0.008486 +19954 1 0.000258 1560.000000 0.000699 -0.002127 0.009174 +19955 1 0.000280 1560.000000 -0.003516 0.001573 0.002196 +19956 1 0.000252 1560.000000 0.000559 -0.002283 0.008425 +19957 1 0.000248 1560.000000 0.001080 -0.001452 0.000342 +19958 1 0.000200 1560.000000 -0.001178 -0.000749 0.007211 +19959 1 0.000252 1560.000000 0.001848 0.000370 0.003364 +19960 1 0.000202 1560.000000 -0.001756 0.001309 0.005660 +19961 1 0.000287 1560.000000 0.002276 0.001964 0.009240 +19962 1 0.000270 1560.000000 -0.002722 0.002377 0.000138 +19963 1 0.000201 1560.000000 0.000273 0.001734 0.002117 +19964 1 0.000247 1560.000000 -0.001234 0.002693 0.007387 +19965 1 0.000216 1560.000000 -0.000574 -0.001814 0.003056 +19966 1 0.000214 1560.000000 0.001082 -0.000118 0.007543 +19967 1 0.000198 1560.000000 0.000872 -0.000828 0.000617 +19968 1 0.000239 1560.000000 0.002587 0.000932 0.006981 +19969 1 0.000193 1560.000000 0.001119 0.003664 0.006192 +19970 1 0.000208 1560.000000 -0.002833 0.002046 0.003041 +19971 1 0.000208 1560.000000 -0.000632 -0.002640 0.004118 +19972 1 0.000288 1560.000000 -0.001971 -0.000101 0.009826 +19973 1 0.000213 1560.000000 -0.000835 -0.001877 0.000953 +19974 1 0.000192 1560.000000 0.000357 -0.000454 0.001912 +19975 1 0.000218 1560.000000 0.003063 -0.001638 0.008629 +19976 1 0.000273 1560.000000 -0.002426 -0.001254 0.002722 +19977 1 0.000280 1560.000000 -0.002609 0.001609 0.005802 +19978 1 0.000225 1560.000000 0.000432 -0.000884 0.004952 +19979 1 0.000222 1560.000000 -0.002711 0.001824 0.001354 +19980 1 0.000219 1560.000000 0.001300 -0.001689 0.001094 +19981 1 0.000196 1560.000000 0.002649 0.002044 0.008054 +19982 1 0.000278 1560.000000 0.000433 0.003322 0.008212 +19983 1 0.000216 1560.000000 -0.001584 -0.001766 0.002120 +19984 1 0.000204 1560.000000 0.001143 0.000976 0.001686 +19985 1 0.000208 1560.000000 -0.002481 0.001943 0.005111 +19986 1 0.000270 1560.000000 -0.002097 0.002391 0.003665 +19987 1 0.000213 1560.000000 0.002486 -0.001057 0.001452 +19988 1 0.000258 1560.000000 -0.003282 -0.001986 0.001270 +19989 1 0.000231 1560.000000 0.002804 -0.000974 0.004409 +19990 1 0.000193 1560.000000 0.000048 -0.001120 0.006233 +19991 1 0.000240 1560.000000 0.000898 0.002289 0.006843 +19992 1 0.000231 1560.000000 0.001333 0.002892 0.005815 +19993 1 0.000201 1560.000000 -0.000500 0.000185 0.006474 +19994 1 0.000253 1560.000000 -0.002348 0.000513 0.001093 +19995 1 0.000204 1560.000000 -0.001873 -0.000625 0.007402 +19996 1 0.000221 1560.000000 0.003591 -0.000732 0.002128 +19997 1 0.000241 1560.000000 0.002089 0.003237 0.000305 +19998 1 0.000219 1560.000000 -0.002840 0.000644 0.009180 +19999 1 0.000200 1560.000000 -0.003677 -0.000670 0.006216 +20000 1 0.000201 1560.000000 0.002765 0.002443 0.001843 diff --git a/examples/granular/spheresSTLgeneration.data b/examples/granular/spheresSTLgeneration.data new file mode 100644 index 0000000000..960c7d357b --- /dev/null +++ b/examples/granular/spheresSTLgeneration.data @@ -0,0 +1,21 @@ +#LAMMPS data file created by matlab. +10 atoms + +1 atom types + +-0.005000 0.005000 xlo xhi +-0.005000 0.005000 ylo yhi +-0.001000 0.020000 zlo zhi + +Atoms + +1 1 0.000249 1560.000000 0.000469 -0.000120 0.008380 +2 1 0.000260 1560.000000 -0.001811 0.000425 0.004090 +3 1 0.000225 1560.000000 -0.001371 0.000426 0.002952 +4 1 0.000252 1560.000000 0.000928 -0.000089 0.004118 +5 1 0.000210 1560.000000 0.000208 0.000384 0.000842 +6 1 0.000218 1560.000000 -0.002456 -0.000587 0.003834 +7 1 0.000201 1560.000000 -0.000278 0.003459 0.003445 +8 1 0.000231 1560.000000 -0.002123 0.003188 0.004799 +9 1 0.000268 1560.000000 -0.000338 -0.001557 0.007382 +10 1 0.000244 1560.000000 0.002537 0.002151 0.005999 diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 3336a8a4d7..41db281568 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -496,6 +496,7 @@ void FixWallGran::post_force(int /*vflag*/) model->dx[2] = dz; model->radi = radius[i]; model->radj = rwall; + if (model->beyond_contact) model->touch = history_one[i][0]; touchflag = model->check_contact(); diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index cd1e8778c3..f8d351051c 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -50,14 +50,15 @@ class FixWallGran : public Fix { int maxsize_restart() override; void reset_dt() override; + // for granular model choices + class Granular_NS::GranularModel *model; // MOVED HERE FROM PROTECTED FOR MDR MODEL + void clear_stored_contacts(); // MOVED HERE FROM PROTECTED FOR MDR MODEL + protected: int wallstyle, wiggle, wshear, axis; int nlevels_respa; bigint time_origin; - // for granular model choices - class Granular_NS::GranularModel *model; - double lo, hi, cylradius; double amplitude, period, omega, vshear; double dt; @@ -86,7 +87,7 @@ class FixWallGran : public Fix { int store; - void clear_stored_contacts(); + }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index b90620f3aa..7eba3bdfb3 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -29,6 +29,7 @@ #include "region.h" #include "update.h" #include "variable.h" +#include using namespace LAMMPS_NS; using namespace Granular_NS; @@ -129,6 +130,8 @@ void FixWallGranRegion::post_force(int /*vflag*/) if (update->setupflag) history_update = 0; model->history_update = history_update; + //std::cout << (uint64_t)this << ", " << (uint64_t)model << std::endl; + // if just reneighbored: // update rigid body masses for owned atoms if using FixRigid // body[i] = which body atom I is in, -1 if none @@ -228,6 +231,9 @@ void FixWallGranRegion::post_force(int /*vflag*/) model->radi = radius[i]; model->radj = region->contact[ic].radius; model->r = region->contact[ic].r; + model->i = i; // Added for MDR + model->j = ic; // Added for MDR + if (model->beyond_contact) model->touch = history_many[i][c2r[ic]][0]; touchflag = model->check_contact(); diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 72e1080268..e9e24415bc 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -44,23 +44,29 @@ class FixWallGranRegion : public FixWallGran { int size_restart(int) override; int maxsize_restart() override; + class Region *region; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + void update_contacts(int, int); // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + int *ncontact; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + int **walls; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + int *c2r; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + double ***history_many; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + int tmax; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + private: - class Region *region; + int nregion; // shear history for multiple contacts per particle - int tmax; // max # of region walls one particle can touch - int *ncontact; // # of shear contacts per particle - int **walls; // which wall each contact is with - double ***history_many; // history per particle per contact - int *c2r; // contact to region mapping + + + // c2r[i] = index of Ith contact in // region-contact[] list of contacts int motion_resetflag; // used by restart to indicate that region // vel info is to be reset - void update_contacts(int, int); + }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index f049d2b5e2..bf3d045c2f 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -16,8 +16,14 @@ #include "error.h" #include "granular_model.h" #include "math_const.h" +#include "atom.h" +#include "csv_writer.h" +#include "update.h" #include +#include +#include +#include using namespace LAMMPS_NS; using namespace Granular_NS; @@ -381,3 +387,767 @@ void GranSubModNormalJKR::set_fncrit() { Fncrit = fabs(Fne + 2.0 * F_pulloff); } + +/* ---------------------------------------------------------------------- + MDR contact model + + Contributing authors: + William Zunker (MIT), Sachith Dunatunga (MIT), + Dan Bolintineanu (SNL), Joel Clemmer (SNL) +------------------------------------------------------------------------- */ + +GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormal(gm, lmp) +{ + num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution + contact_radius_flag = 1; + size_history = 26; + + nondefault_history_transfer = 1; + transfer_history_factor = new double[size_history]; + //transfer_history_factor[0] = +1; + for (int i = 0; i < size_history; i++) { + transfer_history_factor[i] = +1; + } +} + +/* ---------------------------------------------------------------------- */ + +void GranSubModNormalMDR::coeffs_to_local() +{ + E = coeffs[0]; // Young's modulus + nu = coeffs[1]; // Poisson's ratio + Y = coeffs[2]; // yield stress + gamma = coeffs[3]; // effective surface energy + psi_b = coeffs[4]; // bulk response trigger based on ratio of remaining free area: A_{free}/A_{total} + CoR = coeffs[5]; // coefficent of restitution + + if (E <= 0.0) error->all(FLERR, "Illegal MDR normal model, Young's modulus must be greater than 0"); + if (nu < 0.0 || nu > 0.5) error->all(FLERR, "Illegal MDR normal model, Poisson's ratio must be between 0 and 0.5"); + if (Y < 0.0) error->all(FLERR, "Illegal MDR normal model, yield stress must be greater than or equal to 0"); + if (gamma < 0.0) error->all(FLERR, "Illegal MDR normal model, effective surface energy must be greater than or equal to 0"); + if (psi_b < 0.0 || psi_b > 1.0) error->all(FLERR, "Illegal MDR normal model, psi_b must be between 0 and 1.0"); + if (CoR < 0.0 || CoR > 1.0) error->all(FLERR, "Illegal MDR normal model, coefficent of restitution must be between 0 and 1.0"); +} + +/* ---------------------------------------------------------------------- */ + +double GranSubModNormalMDR::calculate_forces() + +{ + // To understand the structure of the overall code it is important to consider + // the following: + // + // The MDR contact model was developed by imagining individual particles being + // squished between a number of rigid flats (references below). To allow + // for many interacting particles, we extend the idea of isolated particles surrounded + // by rigid flats. In particular, we imagine placing rigid flats at the overlap + // midpoints between particles. The force is calculated seperately on both sides + // of the contact assuming interaction with a rigid flat. The two forces are then + // averaged on either side of the contact to determine the final force. If the + // contact is between a particle and wall then only one force evaluation is required. + // + // Zunker and Kamrin, 2024, Part I: https://doi.org/10.1016/j.jmps.2023.105492 + // Zunker and Kamrin, 2024, Part II: https://doi.org/10.1016/j.jmps.2023.105493 + + const int itag_true = atom->tag[gm->i]; // true i particle tag + const int jtag_true = atom->tag[gm->j]; // true j particle tag + const int i_true = gm->i; // true i particle index + const int j_true = gm->j; // true j particle index + const double radi_true = gm->radi; // true i particle initial radius + const double radj_true = gm->radj; // true j particle initial radius + + F = 0.0; // average force + double F0 = 0.0; // force on contact side 0 + double F1 = 0.0; // force on contact side 1 + double R0 = 0.0; + double R1 = 0.0; + int i0 = 0; + int i1 = 0; + double delta = gm->delta; // apparent overlap + + //if (gm->contact_type == PAIR) delta = gm->delta/2.0; // half displacement to imagine interaction with rigid flat + //std::cout << "Normal force is called for: " << i_true << ", " << j_true << std::endl; + //std::cout << "Contact model has been entered " << gm->contact_type << ", " << PAIR << ", " << WALL << ", " << WALLREGION << ", " << gm->itype << ", " << gm->jtype << ", " << gm->delta << std::endl; + + // initialize indexing in history array of different constact history variables + const int delta_offset_0 = 0; // apparent overlap + const int delta_offset_1 = 1; + const int deltao_offset_0 = 2; // displacement + const int deltao_offset_1 = 3; + const int delta_MDR_offset_0 = 4; // MDR apparent overlap + const int delta_MDR_offset_1 = 5; + const int delta_BULK_offset_0 = 6; // bulk displacement + const int delta_BULK_offset_1 = 7; + const int deltamax_MDR_offset_0 = 8; // maximum MDR apparent overlap + const int deltamax_MDR_offset_1 = 9; + const int Yflag_offset_0 = 10; // yield flag + const int Yflag_offset_1 = 11; + const int deltaY_offset_0 = 12; // yield displacement + const int deltaY_offset_1 = 13; + const int cA_offset_0 = 14; // contact area intercept + const int cA_offset_1 = 15; + const int aAdh_offset_0 = 16; // adhesive contact radius + const int aAdh_offset_1 = 17; + const int Ac_offset_0 = 18; // contact area + const int Ac_offset_1 = 19; + const int eps_bar_offset_0 = 20; // volume-averaged infinitesimal strain tensor + const int eps_bar_offset_1 = 21; + const int penalty_offset_ = 22; // contact penalty + const int deltamax_offset_ = 23; + const int deltap_offset_0 = 24; + const int deltap_offset_1 = 25; + + + // initialize particle history variables + int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes + int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity + int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor + int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR + int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement + int index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle + double * Rinitial = atom->dvector[index_Ro]; + double * Vgeo = atom->dvector[index_Vgeo]; + double * Velas = atom->dvector[index_Velas]; + double * Vcaps = atom->dvector[index_Vcaps]; + double * eps_bar = atom->dvector[index_eps_bar]; + double * dRnumerator = atom->dvector[index_dRnumerator]; + double * dRdenominator = atom->dvector[index_dRdenominator]; + double * Acon0 = atom->dvector[index_Acon0]; + double * Acon1 = atom->dvector[index_Acon1]; + double * Atot = atom->dvector[index_Atot]; + double * Atot_sum = atom->dvector[index_Atot_sum]; + double * ddelta_bar = atom->dvector[index_ddelta_bar]; + double * psi = atom->dvector[index_psi]; + double * sigmaxx = atom->dvector[index_sigmaxx]; + double * sigmayy = atom->dvector[index_sigmayy]; + double * sigmazz = atom->dvector[index_sigmazz]; + double * contacts = atom->dvector[index_contacts]; + double * adhesive_length = atom->dvector[index_adhesive_length]; + + + double * history = & gm->history[history_index]; // load in all history variables + + // Rigid flat placement scheme + double * deltamax_offset = & history[deltamax_offset_]; + double deltamax = *deltamax_offset; + double * deltap_offset0 = & history[deltap_offset_0]; + double * deltap_offset1 = & history[deltap_offset_1]; + double deltap0 = *deltap_offset0; + double deltap1 = *deltap_offset1; + + if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; + deltamax = *deltamax_offset; + + for (int contactSide = 0; contactSide < 2; contactSide++) { + + double * delta_offset; + double * deltao_offset; + double * delta_MDR_offset; + double * delta_BULK_offset; + double * deltamax_MDR_offset; + double * Yflag_offset; + double * deltaY_offset; + double * cA_offset; + double * aAdh_offset; + double * Ac_offset; + double * eps_bar_offset; + double * penalty_offset; + double * deltap_offset; + + double overlap_limit = 0.75; + + if (contactSide == 0) { + if (gm->contact_type == PAIR) { + if (itag_true > jtag_true) { + gm->i = i_true; + gm->j = j_true; + gm->radi = radi_true; + gm->radj = radj_true; + } else { + gm->i = j_true; + gm->j = i_true; + gm->radi = radj_true; + gm->radj = radi_true; + } + R0 = gm->radi; + R1 = gm->radj; + i0 = gm->i; + i1 = gm->j; + + double delta_geo; + double delta_geo_alt; + double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); + double delta_geoOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); + (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1,delta_geoOpt2); + (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + + if (delta_geo/gm->radi > overlap_limit) { + delta_geo = gm->radi*overlap_limit; + } else if (delta_geo_alt/gm->radj > overlap_limit) { + delta_geo = deltamax - gm->radj*overlap_limit; + } + + double deltap = deltap0 + deltap1; + delta = delta_geo + (deltap0 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); + + //std::cout << "CS 0: " << gm->radi << ", " << gm->radj << ", gm->delta " << gm->delta << ", delta " << delta << ", deltamax " << deltamax << ", delta_geo " << delta_geo << ", delta_geo_alt " << delta_geo_alt << ", delta_geo/Ri " << delta_geo/gm->radi << ", delta_geo_alt/Rj " << delta_geo_alt/gm->radj << ", delta_geoOpt1 " << delta_geoOpt1 << ", delta_geoOpt2 " << delta_geoOpt2 << ", deltamax-delta " << (deltamax-gm->delta) << std::endl; + } + delta_offset = & history[delta_offset_0]; + deltao_offset = & history[deltao_offset_0]; + delta_MDR_offset = & history[delta_MDR_offset_0]; + delta_BULK_offset = & history[delta_BULK_offset_0]; + deltamax_MDR_offset = & history[deltamax_MDR_offset_0]; + Yflag_offset = & history[Yflag_offset_0]; + deltaY_offset = & history[deltaY_offset_0]; + cA_offset = & history[cA_offset_0]; + aAdh_offset = & history[aAdh_offset_0]; + Ac_offset = & history[Ac_offset_0]; + eps_bar_offset = & history[eps_bar_offset_0]; + deltap_offset = & history[deltap_offset_0]; + } else { + if (gm->contact_type != PAIR) break; // contact with particle-wall requires only one evaluation + if (itag_true < jtag_true) { + gm->i = i_true; + gm->j = j_true; + gm->radi = radi_true; + gm->radj = radj_true; + } else { + gm->i = j_true; + gm->j = i_true; + gm->radi = radj_true; + gm->radj = radi_true; + } + + double delta_geo; + double delta_geo_alt; + double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); + double delta_geoOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); + (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1,delta_geoOpt2); + (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + + if (delta_geo/gm->radi > overlap_limit) { + delta_geo = gm->radi*overlap_limit; + } else if (delta_geo_alt/gm->radj > overlap_limit) { + delta_geo = deltamax - gm->radj*overlap_limit; + } + + double deltap = deltap0 + deltap1; + delta = delta_geo + (deltap1 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); + + //std::cout << "CS 1: " << gm->radi << ", " << gm->radj << ", gm->delta " << gm->delta << ", delta " << delta << ", deltamax " << deltamax << ", delta_geo " << delta_geo << ", delta_geo_alt " << delta_geo_alt << ", delta_geo/Ri " << delta_geo/gm->radi << ", delta_geo_alt/Rj " << delta_geo_alt/gm->radj << ", delta_geoOpt1 " << delta_geoOpt1 << ", delta_geoOpt2 " << delta_geoOpt2 << ", deltamax-delta " << (deltamax-gm->delta) << std::endl; + + delta_offset = & history[delta_offset_1]; + deltao_offset = & history[deltao_offset_1]; + delta_MDR_offset = & history[delta_MDR_offset_1]; + delta_BULK_offset = & history[delta_BULK_offset_1]; + deltamax_MDR_offset = & history[deltamax_MDR_offset_1]; + Yflag_offset = & history[Yflag_offset_1]; + deltaY_offset = & history[deltaY_offset_1]; + cA_offset = & history[cA_offset_1]; + aAdh_offset = & history[aAdh_offset_1]; + Ac_offset = & history[Ac_offset_1]; + eps_bar_offset = & history[eps_bar_offset_1]; + deltap_offset = & history[deltap_offset_1]; + } + + // temporary i and j indices + const int i = gm->i; + const int j = gm->j; + + //std::cout << lmp->update->ntimestep << std::endl; + + // material and geometric property definitions + // E, nu, Y gamma , psi_b, and CoR are already defined. + const double G = E/(2.0*(1.0+nu)); // shear modulus + const double kappa = E/(3.0*(1.0-2.0*nu)); // bulk modulus + const double Eeff = E/(1.0-pow(nu,2.0)); // composite plane strain modulus + + const double Ro = Rinitial[i]; // initial radius + const double R = gm->radi; // apparent radius + + // kinematics + const double ddelta = delta - *delta_offset; + *delta_offset = delta; + + const double deltao = delta - (R - Ro); + const double ddeltao = deltao - *deltao_offset; + *deltao_offset = deltao; + + double ddelta_MDR; + double ddelta_BULK; + if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components + ddelta_MDR = std::min(ddelta-ddelta_bar[i], delta-*delta_MDR_offset); + ddelta_BULK = ddelta_bar[i]; + } else { // if false, no bulk response, full displacement increment goes to the MDR component + ddelta_BULK = 0.0; + ddelta_MDR = ddelta; + } + const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement + *delta_MDR_offset = delta_MDR; // Update old MDR displacement + const double delta_BULK = std::max(0.0,*delta_BULK_offset+ddelta_BULK); // bulk displacement + *delta_BULK_offset = delta_BULK; // update old bulk displacement + + if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; + const double deltamax_MDR = *deltamax_MDR_offset; + + const double pY = Y*(1.75*exp(-4.4*deltamax_MDR/R) + 1.0); // Set value of average pressure along yield surface + if ( *Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR ) { + const double phertz = 4*Eeff*sqrt(delta_MDR)/(3*M_PI*sqrt(R)); + if ( phertz > pY ) { + *Yflag_offset = 1.0; + *deltaY_offset = delta_MDR; + *cA_offset = M_PI*(pow(*deltaY_offset,2.0) - *deltaY_offset*R); + } + } + + //if (i_true == 167 && j_true == 204) { + //std::cout << "i " << i << " | j " << j << " | delta_BULK: " << delta_BULK << " | delta_MDR " << delta_MDR << " | ddelta_BULK " << ddelta_BULK << " | ddelta_MDR " << ddelta_MDR << std::endl; + //} + + //std::cout << "Yield Flag: " << *Yflag_offset << ", " << R << std::endl; + + // MDR force calculation + double F_MDR; + double A; // height of elliptical indenter + double B; // width of elliptical indenter + double deltae1D; // transformed elastic displacement + double deltaR; // displacement correction + double amax; // maximum experienced contact radius + const double cA = *cA_offset; // contact area intercept + + if ( *Yflag_offset == 0.0 ) { // elastic contact + A = 4.0*R; + B = 2.0*R; + deltae1D = delta_MDR; + (deltae1D > 0) ? amax = sqrt(deltae1D*R) : amax = 0.0; + } else { // plastic contact + amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/M_PI); + A = 4.0*pY/Eeff*amax; + B = 2.0*amax; + const double deltae1Dmax = A/2.0; // maximum transformed elastic displacement + const double Fmax = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1Dmax/A) - (1.0 - 2.0*deltae1Dmax/A)*sqrt(4.0*deltae1Dmax/A - 4.0*pow(deltae1Dmax,2.0)/pow(A,2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 + const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center + deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((M_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); + deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR)/(1 + deltaR/deltae1Dmax); // transformed elastic displacement + + // added for rigid flat placement + *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); + //std::cout << *deltap_offset << std::endl; + } + + //std::cout << psi_b << ", " << psi[i] << ", " << A << ", " << B << ", " << pY << ", " << amax << " || " << deltao << ", " << delta << ", " << ddelta << ", " << *delta_offset << ", " << ddelta_bar[i] << " || " << delta_MDR << ", " << ddelta_MDR << ", " << *delta_MDR_offset << ", " << deltamax_MDR << " || " << delta_BULK << ", " << ddelta_BULK << ", " << *delta_BULK_offset << " || " << R << std::endl; + //std::cout << i << ", " << j << ", " << A << ", " << B << " || " << deltao << ", " << delta << ", " << ddelta << ", " << R << ", " << M_PI*pow(amax,2.0) << std::endl; + + double a_na; + double a_fac = 0.99; + (deltae1D >= 0.0) ? a_na = B*sqrt(A - deltae1D)*sqrt(deltae1D)/A : a_na = 0.0; + double aAdh = *aAdh_offset; + if (aAdh > a_fac*amax) aAdh = a_fac*amax; + + //if (i_true == 4 && j_true == 52){ + //std::cout << "CS: " << contactSide << ", aAdh: " << aAdh << ", deltae1D: " << deltae1D << ", A: " << A << ", B:" << B << ", amax: " << amax << ", deltae1D: " << deltae1D << ", R: " << R << std::endl; + //} + + if ( gamma > 0.0 ) { // adhesive contact + double g_aAdh; + + if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); + if ( std::isnan(F_MDR) ) { + std::cout << "F_MDR is NaN, case 1: no tensile springs" << std::endl; + //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; + std::cout << "i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", contact type: " << gm->contact_type << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << std::endl; + std::exit(1); + } + *aAdh_offset = a_fac*a_na; + } else { + const double lmax = sqrt(2.0*M_PI*aAdh*gamma/Eeff); + g_aAdh = A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh,2.0)); + const double acrit = (-((pow(B,2)*gamma*M_PI)/(pow(A,2)*Eeff)) + (pow(2,0.3333333333333333)*pow(B,4)*pow(gamma,2)*pow(M_PI,1.6666666666666667))/ + (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(M_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - + 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(M_PI,2)))/pow(Eeff,2),0.3333333333333333)) + (pow(M_PI/2.,0.3333333333333333)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - + (2*pow(B,6)*pow(gamma,3)*pow(M_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(M_PI,2)))/ + pow(Eeff,2),0.3333333333333333))/pow(A,2))/6; + + if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 + //if (contactSide == 0) { + //std::cout << "Case 2 tensile springs not exceeding critical length, R " << R << "deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh" << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; + //} + const double deltaeAdh = g_aAdh; + const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); + const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; + F_MDR = F_na + F_Adhes; + if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length" << std::endl; + + } else { // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 + //if (contactSide == 0) { + //std::cout << "Case 3 tensile springs exceed critical length, R " << R << " deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh " << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; + //} + + if ( aAdh < acrit ) { + aAdh = 0.0; + F_MDR = 0.0; + } else { + // newton-raphson to find aAdh + const double maxIterations = 100; + const double error = 1e-10; + const double error2 = 1e-16; + double aAdh_tmp = aAdh; + double fa; + double fa2; + double dfda; + for (int lv1 = 0; lv1 < maxIterations; ++lv1) { + fa = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + if (abs(fa) < error) { + break; + } + dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(M_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); + aAdh_tmp = aAdh_tmp - fa/dfda; + fa2 = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + if (abs(fa-fa2) < error2) { + break; + } + if (lv1 == maxIterations-1){ + aAdh_tmp = 0.0; + } + } + aAdh = aAdh_tmp; + + g_aAdh = A/2.0 - A/B*sqrt(pow(B,2.0)/4.0 - pow(aAdh,2.0)); + const double deltaeAdh = g_aAdh; + const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); + const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; + F_MDR = F_na + F_Adhes; + if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 3: tensile springs exceed critical length" << std::endl; + } + *aAdh_offset = aAdh; + } + } + } else { // non-adhesive contact + *aAdh_offset = a_na; + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); + if ( std::isnan(F_MDR) ) { + std::cout << "F_MDR is NaN, non-adhesive case" << std::endl; + //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; + std::cout << "i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << std::endl; + std::exit(1); + } + } + + //std::cout << gm->i << ", " << gm->j << ", aAdh_offset: " << *aAdh_offset << ", aAdh: " << aAdh << ", a_na: " << a_na << std::endl; + + contacts[i] += 1; + adhesive_length[i] += aAdh; + + // contact penalty scheme + penalty_offset = & history[penalty_offset_]; + double pij = *penalty_offset; + const double wij = std::max(1.0-pij,0.0); + + //std::cout << gm->i << ", " << gm->j << ", " << gm->contact_type << ", " << *gm->xi[1] << ", " << *gm->xj[1] << std::endl; + + // area related calculations + double Ac; + (*Yflag_offset == 0.0) ? Ac = M_PI*delta*R : Ac = M_PI*((2.0*delta*R - pow(delta,2.0)) + cA/M_PI); + if (Ac < 0.0 ) Ac = 0.0; + Atot_sum[i] += wij*(Ac - 2.0*M_PI*R*(deltamax_MDR + delta_BULK)); + Acon1[i] += wij*Ac; + + // bulk force calculation + double F_BULK; + (delta_BULK <= 0.0) ? F_BULK = 0.0 : F_BULK = (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac; + + //if (atom->tag[i_true] == 4135 && lmp->update->ntimestep > 10935000 && gm->contact_type == 2) { + // std::cout << "CS: " << contactSide << ", i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; + //} + + //if (i == 35 && lmp->update->ntimestep % 1000 == 0) { + //double **x = atom->x; + //const double xi = x[i_true][0]; + // std::cout << "i: " << i << ", j: " << j << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", j_true: " << j_true << ", j_tag " << atom->tag[j_true] << ", radi_true: " << radi_true << ", radj_true " << radj_true << ", gm->radi: " << gm->radi << ", gm->radj: " << gm->radj << ", R: " << R << ", Ro: " << Ro << std::endl; + //} + + //if (i_true == 35 && lmp->update->ntimestep >= 736002 && lmp->update->ntimestep <= 736005) { + // //double **x = atom->x; + // //const double xi = x[i_true][0]; + // std::cout << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", R: " << R << ", Ro: " << Ro << std::endl; + //} + + //if ( ((atom->tag[i_true] == 4 && atom->tag[j_true] == 11) || (atom->tag[i_true] == 11 && atom->tag[j_true] == 4)) && lmp->update->ntimestep == 45000) { + // std::cout << "CS: " << contactSide << ", contact_type: " << gm->contact_type << ", pair: " << PAIR << ", wall: " << WALL << ", WALLREGION " << WALLREGION << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; + //} + + //if ( ((atom->tag[i_true] == 4301) || (atom->tag[j_true] == 4076)) && lmp->update->ntimestep > 1016700) { + // std::cout << "i: " << i << ", j: " << j << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", j_true: " << j_true << ", j_tag " << atom->tag[j_true] << ", radi_true: " << radi_true << ", radj_true " << radj_true << ", gm->radi: " << gm->radi << ", gm->radj: " << gm->radj << ", R: " << R << ", Ro: " << Ro << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; + //} + + //if ( ((atom->tag[i_true] == 4) || (atom->tag[j_true] == 4)) && lmp->update->ntimestep == 45000) { + // int rank = 0; + // MPI_Comm_rank(MPI_COMM_WORLD, &rank); + // double **x = atom->x; + // const double xi = x[i][0]; + // const double xj = x[j][0]; + // const double yi = x[i][1]; + // const double yj = x[j][1]; + // const double zi = x[i][2]; + // const double zj = x[j][2]; + // std::cout << "CS: " << contactSide << ", rank, " << rank << ", CT: " << gm->contact_type << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", i: " << i << ", j: " << j << ", nlocal: " << atom->nlocal << ", nghost: " << atom->nghost << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << ", R: " << R << ", xi: " << xi << ", xj: " << xj << ", yi: " << yi << ", yj: " << yj << ", zi: " << zi << ", zj: " << zj << std::endl; + //} + + //int rank = 0; + //MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //double **x = atom->x; + //const double xi = x[i][0]; + //const double xj = x[j][0]; + //const double yi = x[i][1]; + //const double yj = x[j][1]; + //const double zi = x[i][2]; + //const double zj = x[j][2]; + //const double dis = sqrt(pow((xi-xj),2.0) + pow((yi-yj),2.0) + pow((zi-zj),2.0)); + //const double delta_test = gm->radi + gm->radj - dis; + //if (delta_test < 0.0 && gm->contact_type != 2) { + // std::cout << "Particles are not touching but a force is evaluated, CS: " << contactSide << ", rank, " << rank << ", contact_type: " << gm->contact_type << ", pair: " << PAIR << ", wall: " << WALL << ", WALLREGION " << WALLREGION << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", i: " << i << ", j: " << j << ", nlocal: " << atom->nlocal << ", nghost: " << atom->nghost << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << ", R: " << R << ", xi: " << xi << ", xj: " << xj << ", yi: " << yi << ", yj: " << yj << ", zi: " << zi << ", zj: " << zj << std::endl; + // std::exit(1); + //} + + //if (F_BULK > 0.0) { + // std::cout << "F_BULK is: " << F_BULK << std::endl; + //} + + //std::cout << delta_BULK << ", " << F_BULK << ", " << (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac << std::endl; + + //int rank = 0; + //MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //std::cout << "Step: " << lmp->update->ntimestep << ", CS: " << contactSide << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", rank: " << rank << ", gm->delta: " << gm->delta << ", delta: " << delta << ", ddelta: " << ddelta << ", delta_bar: " << ddelta_bar[i] << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << std::endl; + + //std::cout << gm->i << ", " << gm->j << ", " << Vgeo[i] << ", " << Acon0[i] << ", " << Acon1[i] << ", " << Ac << ", " << kappa << " || " << psi[i] << ", " << ddelta_bar[i] << ", " << ddelta << ", " << ddelta_MDR << ", " << ddelta_BULK << ", " << delta << ", " << delta_MDR << ", " << delta_BULK << ", " << F_MDR << ", " << F_BULK << ", " << R << " || " << deltae1D << ", " << A << ", " << B << std::endl; + + //std::cout << gm->i << ", " << gm->j << ", " << (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac << std::endl; + + // total force calculation + (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; + + + + //std::cout << gm->i << ", " << gm->j << " | " << deltao << ", " << ddelta_bar[i] << ", " << R << ", " << psi[i] << ", " << psi_b << ", " << Ac << " | " << pij << ", " << wij << std::endl; + + // mean surface dipslacement calculation + *Ac_offset = wij*Ac; + + // radius update scheme quantity calculation + Vcaps[i] += (M_PI/3.0)*pow(delta,2.0)*(3.0*R - delta); + + const double Fntmp = wij*(F_MDR + F_BULK); + const double fx = Fntmp*gm->nx[0]; + const double fy = Fntmp*gm->nx[1]; + const double fz = Fntmp*gm->nx[2]; + const double bx = -(Ro - deltao)*gm->nx[0]; + const double by = -(Ro - deltao)*gm->nx[1]; + const double bz = -(Ro - deltao)*gm->nx[2]; + const double eps_bar_contact = (1.0/(3*kappa*Velas[i]))*(fx*bx + fy*by + fz*bz); + eps_bar[i] += eps_bar_contact; + + //double **x = atom->x; + //const double xi = x[i_true][0]; + //const double xj = x[j_true][0]; + //std::cout << i_true << ", " << j_true << ", " << xi << ", " << xj << ", " << gm->nx[0] << ", " << gm->nx[1] << ", " << gm->nx[2] << std::endl; + + //if ( (i == 0 && j == 2 && gm->contact_type == 0) || (i == 2 && j == 0 && gm->contact_type == 0)) { + //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << delta << ", " << *delta_offset << ", " << (uintptr_t)(delta_offset) << " || " << deltao << ", " << *deltao_offset << ", " << (uintptr_t)(deltao_offset) << " || " << delta_MDR << ", " << *delta_MDR_offset << ", " << (uintptr_t)(delta_MDR_offset) << " || " << *Yflag_offset << ", " << (uintptr_t)(Yflag_offset) << " || " << R << std::endl; + //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << fx << ", " << fy << ", " << fz << " || " << bx << ", " << by << ", " << bz << ", " << Velas[i] << std::endl; + //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << ", " << delta << ", " << *delta_offset << " || " << Ro << ", " << R << std::endl; + //} + + //if () { + // std::cout << j << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) - wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) << ", " << wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << std::endl; + //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << " || " << Ro << ", " << R << std::endl; + //} + + + double desp_bar_contact = eps_bar_contact - *eps_bar_offset; // && desp_bar_contact < 0.0 + if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + const double Vo = (4.0/3.0)*M_PI*pow(Ro,3.0); + dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); + dRdenominator[i] += wij*2.0*M_PI*R*(deltao + R - Ro); + + //if ( (atom->tag[i] == 9) ) { + // std::cout << "CT: " << gm->contact_type << ", " << PAIR << "i_tag: " << atom->tag[i] << ", j_tag: " << atom->tag[j] << ", deltae1D: " << deltae1D << ", R: " << R << ", Ro: " << Ro << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", deltao: " << deltao << ", ddeltao: " << ddeltao << ", desp_bar: " << eps_bar_contact - *eps_bar_offset << std::endl; + //} + } + *eps_bar_offset = eps_bar_contact; + + sigmaxx[i] += (1.0/Velas[i])*(fx*bx); + sigmayy[i] += (1.0/Velas[i])*(fy*by); + sigmazz[i] += (1.0/Velas[i])*(fz*bz); + //std::cout << psi_b << ", " << psi[i] << ", " << A << ", " << B << ", " << pY << ", " << amax << " || " << deltao << ", " << delta << ", " << ddelta << ", " << *delta_offset << ", " << ddelta_bar[i] << " || " << delta_MDR << ", " << ddelta_MDR << ", " << *delta_MDR_offset << ", " << deltamax_MDR << " || " << delta_BULK << ", " << ddelta_BULK << ", " << *delta_BULK_offset << " || " << R << " || " << Ac << ", " << *Ac_offset << ", " << Acon0[i] << ", " << Acon1[i] << " || " << F_MDR << ", " << F_BULK << ", " << Vgeo[i] << std::endl; + + //std::cout << gm->i << ", " << gm->j << ", " << gm->radi << ", " << gm->radj << " | " << delta << ", " << F_MDR << " | " << deltae1D << ", " << A << ", " << B << std::endl; + + //if (atom->tag[i] == 1 && lmp->update->ntimestep == 45000) { + // double nx; + // double ny; + // double nz; + // if (i == j_true) { + // nx = gm->nx[0]; + // ny = gm->nx[1]; + // nz = gm->nx[2]; + // } else { + // nx = -gm->nx[0]; + // ny = -gm->nx[1]; + // nz = -gm->nx[2]; + // } + // double deltae = deltamax_MDR - *deltap_offset; + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/MPFEM/deformed_particle_shape_data.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(8); // Set the format and precision + // rowDataStream << nx << ", " << ny << ", " << nz << ", " << Ro << ", " << R << ", " << delta << ", " << deltae << ", " << A << ", " << B << ", " << a_na; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + } + + gm->i = i_true; + gm->j = j_true; + gm->radi = radi_true; + gm->radj = radj_true; + + double * penalty_offset = & history[penalty_offset_]; + const double pij = *penalty_offset; + const double wij = std::max(1.0-pij,0.0); + *penalty_offset = 0.0; + + //std::cout << gm->i << ", " << gm->j << ", " << xi << ", " << xj << std::endl; + + // force magnifiers to prevent over penetration + double * deltao_offset = & history[deltao_offset_0]; + //const double wallForceMagnifer = std::exp(10.0*(*deltao_offset)/Rinitial[gm->i] - 10.0) + 1.0; + const double wallForceMagnifer = 1.0; + + // assign final force + //(gm->contact_type != PAIR) ? F = wij*F0*wallForceMagnifer : F = wij*(F0 + F1)/2; // F = 2*wij*pow(1/F0 + 1/F1,-1); + + if (gm->contact_type != PAIR) { + F = wij*F0*wallForceMagnifer; + } else { + F = wij*(F0 + F1)/2.0; + } + + //std::cout << F << ", " << F0 << ", " << F1 << " | " << R0 << ", " << R1 << std::endl; + + // calculate damping force + if (F > 0.0) { + double Eeff; + double Reff; + if (gm->contact_type == PAIR) { + Eeff = E/(2.0*(1.0-pow(nu,2.0))); + Reff = pow((1/gm->radi + 1/gm->radj),-1); + } else { + Eeff = E/(1.0-pow(nu,2.0)); + Reff = gm->radi; + } + const double kn = Eeff*Reff; + const double beta = -log(CoR)/sqrt(pow(log(CoR),2.0) + M_PI*M_PI); + const double damp_prefactor = beta*sqrt(gm->meff*kn); + const double F_DAMP = -damp_prefactor*(gm->vnnr); + + //std:: cout << gm->contact_type << ", " << Eeff << " , " << Reff << ", " << gm->radi << ", " << gm->radj << " || " << kn << ", " << beta << ", " << gm->meff << " || " << F_DAMP << ", " << F << std::endl; + F += wij*F_DAMP; + } + + //double **x = atom->x; + //const double xi = x[gm->i][0]; + //const double xj = x[gm->j][0]; + //const double del = 20.0 - abs(xi-xj); + + //if (i_true == 146 && j_true == 152) { + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/rigid_flat_output.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision + // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << dde0 << ", " << dde1 << ", " << (dde0 + dde1) << ", " << F0old << ", " << F1old << ", " << a0 << ", " << a1 << ", " << h0 << ", " << h1 << ", " << k_BULK0 << ", " << k_BULK1 << ", " << h_BULK0 << ", " << h_BULK1; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + //if (i_true == 0 && j_true == 1) { + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/twoParticleDifferingRadii/rigid_flat_output.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision + // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << dde0 << ", " << dde1 << ", " << (dde0 + dde1) << ", " << F0old << ", " << F1old << ", " << a0 << ", " << a1 << ", " << h0 << ", " << h1 << ", " << k_BULK0 << ", " << k_BULK1 << ", " << h_BULK0 << ", " << h_BULK1 << ", " << R0 << ", " << R1; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + //if (i_true == 0 && j_true == 1) { + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/twoParticleDifferingRadii/rigid_flat_output_fit.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision + // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << delta01; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + //if (gm->i == 0 && gm->j == 2) { + // CSVWriter csvWriter("/Users/willzunker/lammps/sims/compressionSleeve/pairContactsBotCen.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision + // rowDataStream << del << ", " << F; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + //std:: cout << "The force F is: " << F << std::endl; + + return F; +} + +/* ---------------------------------------------------------------------- */ + +void GranSubModNormalMDR::set_fncrit() +{ + Fncrit = fabs(F); +} + +//std::cout << sidata.i << ", " << sidata.j << ", " << R << ", " << deltan << ", " << deltao << ", " << dRsums_i[0] << ", " << dRsums_i[1] << ", " << numQuant << std::endl; +//std::cout << gm->i << ", " << gm->j << " | " << gm->nx[0] << ", " << gm->nx[1] << ", " << gm->nx[2] << std::endl; +//std::cout << "F is: " << F << std::endl; +//std::cout << "Ro from particle history is: " << Ro[gm->i] << std::endl; +//std::cout << "MDR contact model has been entered." << std::endl; +// std::cout << "F is: " << F << std::endl; +//std::cout << "gamma > 0.0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; +//std::cout << "deltae1D <= 0.0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; +//std::cout << "F_MDR should be > 0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; +//std::cout << gm->i << ", " << gm->j << " || " << delta << ", " << delta_MDR << ", " << deltamax_MDR << ", " << deltae1D << " || " << A << ", " << B << std::endl; + +//std::cout << i_true << ", " << j_true << std::endl; + + //std::cout << history_index << ", " << history[0] << ", " << history[1] << ", " << history[2] << std::endl; + + // initialize all history variables + //double delta_offset; + //double deltao_offset; + //double delta_MDR_offset; + //double delta_BULK_offset; + //double deltamax_MDR_offset; + //double Yflag; + //double deltaY_offset; + //double Ac_offset; + //double aAdh_offset; + //double deltap_offset; + //double cA_offset; + //double eps_bar_offset; + //double wall_contact_flag_offset; \ No newline at end of file diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index c1ed36b6e1..bfd6121ec8 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -19,6 +19,7 @@ GranSubModStyle(hertz,GranSubModNormalHertz,NORMAL); GranSubModStyle(hertz/material,GranSubModNormalHertzMaterial,NORMAL); GranSubModStyle(dmt,GranSubModNormalDMT,NORMAL); GranSubModStyle(jkr,GranSubModNormalJKR,NORMAL); +GranSubModStyle(mdr,GranSubModNormalMDR,NORMAL); // clang-format on #else @@ -133,6 +134,20 @@ namespace Granular_NS { int mixed_coefficients; }; + /* ---------------------------------------------------------------------- */ + + class GranSubModNormalMDR : public GranSubModNormal { + public: + GranSubModNormalMDR(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + double calculate_forces() override; + void set_fncrit() override; + double psi_b; + + protected: + double E, nu, Y, gamma, CoR, F; + }; + } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_rolling.cpp b/src/GRANULAR/gran_sub_mod_rolling.cpp index 88647c3f45..b236b9a142 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.cpp +++ b/src/GRANULAR/gran_sub_mod_rolling.cpp @@ -17,6 +17,7 @@ #include "gran_sub_mod_normal.h" #include "granular_model.h" #include "math_extra.h" +#include #include @@ -46,7 +47,7 @@ GranSubModRollingNone::GranSubModRollingNone(GranularModel *gm, LAMMPS *lmp) : ------------------------------------------------------------------------- */ GranSubModRollingSDS::GranSubModRollingSDS(GranularModel *gm, LAMMPS *lmp) : - GranSubModRolling(gm, lmp) + GranSubModRolling(gm, lmp), k{0.0}, mu{0.0}, gamma{0.0} { num_coeffs = 3; size_history = 3; @@ -81,6 +82,8 @@ void GranSubModRollingSDS::calculate_forces() hist_temp[1] = gm->history[rhist1]; hist_temp[2] = gm->history[rhist2]; + //std::cout << "Frcrit rolling is: " << Frcrit << std::endl; + if (gm->history_update) { rolldotn = dot3(hist_temp, gm->nx); diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index 9764ec42e9..d4fb6f66a8 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -243,7 +243,7 @@ void GranularModel::init() // Must have valid normal, damping, and tangential models if (normal_model->name == "none") error->all(FLERR, "Must specify normal granular model"); - if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); + //if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); TURNED OFF FOR MDR if (tangential_model->name == "none") error->all(FLERR, "Must specify tangential granular model"); // Twisting, rolling, and heat are optional diff --git a/src/GRANULAR/granular_model.h b/src/GRANULAR/granular_model.h index a2e1f14776..35364eb1a2 100644 --- a/src/GRANULAR/granular_model.h +++ b/src/GRANULAR/granular_model.h @@ -74,6 +74,9 @@ class GranularModel : protected Pointers { int beyond_contact, limit_damping, history_update; ContactType contact_type; + // Particle indices + int i, j, itype, jtype; + // History variables int size_history, nondefault_history_transfer; double *transfer_history_factor; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index cb19a8c025..04d06c296f 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -32,11 +32,14 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" +#include "group.h" #include "neigh_list.h" #include "neighbor.h" #include "update.h" +#include "gran_sub_mod_normal.h" #include +#include using namespace LAMMPS_NS; using namespace Granular_NS; @@ -78,6 +81,8 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp) fix_history = nullptr; fix_dummy = dynamic_cast(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY")); + + fix_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -194,11 +199,28 @@ void PairGranular::compute(int eflag, int vflag) jtype = type[j]; model = models_list[types_indices[itype][jtype]]; + //std::cout << "Pair Granular: " << i << ", " << j << std::endl; + // Reset model and copy initial geometric data model->xi = x[i]; model->xj = x[j]; model->radi = radius[i]; model->radj = radius[j]; + model->i = i; + model->j = j; + model->itype = itype; + model->jtype = jtype; + + /* + if (radius[i] < 0.00065 || radius[j] < 0.00065) { + std::cout << "Pair Granular: " << i << ", " << j << " || " << radius[i] << ", " << radius[j] << std::endl; + } + + if (std::isnan(radius[i]) || std::isnan(radius[j])) { + std::cout << "Pair Granular: " << i << ", " << j << " || " << radius[i] << ", " << radius[j] << std::endl; + } + */ + if (use_history) model->touch = touch[jj]; touchflag = model->check_contact(); @@ -468,6 +490,67 @@ void PairGranular::init_style() if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); } + /* + // Example + //Store persistent per atom quantities + if (! fix_flag) { + int tmp1, tmp2; + id_fix = "BOND_BPM_PLASTIC_FIX_PROP_ATOM"; + modify->add_fix( + fmt::format("{} all property/atom d_plastic d_plastic_temp d_viscous_temp d_plastic_heat d_viscous_heat ghost yes", id_fix)); + index_plastic = atom->find_custom("plastic",tmp1,tmp2); + index_pq = atom->find_custom("plastic_heat",tmp1,tmp2); + index_pt = atom->find_custom("plastic_temp",tmp1,tmp2); + index_vq = atom->find_custom("viscous_heat",tmp1,tmp2); + index_vt = atom->find_custom("viscous_temp",tmp1,tmp2); + fix_flag = 1; + } + */ + + if (model->normal_model->name == "mdr") { + + std::cout << "MDR history variables have been initialized" << std::endl; + + // FOR MDR CONTACT MODEL + //Store persistent per atom quantities + if (! fix_flag) { + int tmp1, tmp2; + const char * id_fix = "MDR_PARTICLE_HISTORY_VARIABLES"; + modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); + // d2_volSums 4 --> allows an array of 4 to defined. + index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius + index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes + index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume + index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity + index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor + index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR + index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR + index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} + index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} + index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area + index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area + index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement + index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area + index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THE INPUT SCRIPT + index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); // flag to check if history variables have been initialized + index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation + index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation + index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation + index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle + index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle + + std::cout << "MDR history variables have been initialized 2" << ", " << index_Ro << std::endl; + + //index_volSums = atom->find_custom("volSums",tmp1,tmp2); + + // Initiate MDR radius update fix + modify->add_fix("fix_mdr_radius_update all mdr/radius/update"); + modify->add_fix("fix_mdr_mean_surf_disp all mdr/mean/surf/disp"); + + fix_flag = 1; + } + } + // check for FixFreeze and set freeze_group_bit auto fixlist = modify->get_fix_by_style("^freeze"); @@ -703,6 +786,8 @@ double PairGranular::single(int i, int j, int itype, int jtype, class GranularModel* model = models_list[types_indices[itype][jtype]]; + + // Reset model and copy initial geometric data double **x = atom->x; double *radius = atom->radius; @@ -925,3 +1010,8 @@ void PairGranular::prune_models() nmodels -= 1; } } + +size_t PairGranular::get_size_history() const +{ + return size_history; +} diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index f94f4f5dff..16a97250b8 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -46,6 +46,16 @@ class PairGranular : public Pair { double memory_usage() override; double atom2cut(int) override; double radii2cut(double, double) override; + size_t get_size_history() const; + + // granular models + // MOVED HERE FROM PRIVATE FOR MDR MODEL + class Granular_NS::GranularModel** models_list; + int **types_indices; + int nmodels, maxmodels; + + class FixStoreAtom * fix_store; + protected: int freeze_group_bit; @@ -59,6 +69,29 @@ class PairGranular : public Pair { class FixDummy *fix_dummy; class FixNeighHistory *fix_history; + // MDR particle history variables + int fix_flag; + int index_Ro; + int index_Vcaps; + int index_Vgeo; + int index_Velas; + int index_eps_bar; + int index_dRnumerator; + int index_dRdenominator; + int index_Acon0; + int index_Acon1; + int index_Atot; + int index_Atot_sum; + int index_ddelta_bar; + int index_psi; + int index_psi_b; + int index_history_setup_flag; + int index_sigmaxx; + int index_sigmayy; + int index_sigmazz; + int index_contacts; + int index_adhesive_length; + // storage of rigid body masses for use in granular interactions class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none @@ -73,11 +106,6 @@ class PairGranular : public Pair { int size_history; int heat_flag; - // granular models - int nmodels, maxmodels; - class Granular_NS::GranularModel **models_list; - int **types_indices; - // optional user-specified global cutoff, per-type user-specified cutoffs double **cutoff_type; double cutoff_global; diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 9b153a1c28..054ef83349 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -40,6 +40,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -54,7 +55,7 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE }; static constexpr double EINERTIA = 0.2; // moment of inertia prefactor for ellipsoid -static constexpr int ATOMPERBIN = 30; +static constexpr int ATOMPERBIN = 100; static constexpr double BIG = 1.0e20; static constexpr int VBINSIZE = 5; static constexpr double TOLERANCE = 0.00001; @@ -1321,6 +1322,7 @@ void FixSRD::collisions_single() #endif if (t_remain > dt) { + print_collision(i, j, ibounce, t_remain, dt, xscoll, xbcoll, norm, type); ninside++; if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) { std::string mesg; @@ -2603,14 +2605,17 @@ void FixSRD::parameterize() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { if (rmass) { - if (mass_srd == 0.0) + if (mass_srd == 0.0) { mass_srd = rmass[i]; - else if (rmass[i] != mass_srd) + std::cout << "mass if #1: " << rmass[i] << std::endl; + std::cout << "srd radius is: " << radius[i] << std::endl; + } else if (rmass[i] != mass_srd) flag = 1; } else { - if (mass_srd == 0.0) + if (mass_srd == 0.0) { mass_srd = mass[type[i]]; - else if (mass[type[i]] != mass_srd) + std::cout << "mass if #2: " << mass[type[i]] << std::endl; + } else if (mass[type[i]] != mass_srd) flag = 1; } } @@ -2712,6 +2717,7 @@ void FixSRD::parameterize() if (dimension == 3) { volsrd = (domain->xprd * domain->yprd * domain->zprd) - volbig; density_srd = nsrd * mass_srd / (domain->xprd * domain->yprd * domain->zprd - volbig); + std::cout << nsrd << ", " << mass_srd << ", " << domain->xprd << ", " << domain->yprd << ", " << domain->zprd << ", " << volbig << std::endl; } else { volsrd = (domain->xprd * domain->yprd) - volbig; density_srd = nsrd * mass_srd / (domain->xprd * domain->yprd - volbig); @@ -2773,7 +2779,7 @@ void FixSRD::parameterize() gridsrd, binsize3x, binsize3y, binsize3z); mesg += fmt::format(" SRD per actual grid cell = {:.8}\n", srd_per_cell); mesg += fmt::format(" SRD viscosity = {:.8}\n", viscosity); - mesg += fmt::format(" big/SRD mass density ratio = {:.8}\n", mdratio); + mesg += fmt::format(" big/SRD mass density ratio = {:.8} | big density = {:.8}, small density = {:.8}\n", mdratio,density_big,density_srd); utils::logmesg(lmp, mesg); } diff --git a/src/csv_writer.h b/src/csv_writer.h new file mode 100644 index 0000000000..0a01604393 --- /dev/null +++ b/src/csv_writer.h @@ -0,0 +1,25 @@ +#include +#include +#include + +class CSVWriter { +public: + CSVWriter(const std::string& filename) : filename_(filename) {} + + void writeRow(const std::string& data) { + std::ofstream file; + // Use the append mode to add data to the end of the file if it exists + file.open(filename_, std::ios::out | std::ios::app); + + if (!file.is_open()) { + std::cerr << "Failed to open file: " << filename_ << std::endl; + return; + } + + file << data << std::endl; + file.close(); + } + +private: + std::string filename_; +}; \ No newline at end of file diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 6a3c2e2032..8757363933 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -431,6 +431,8 @@ FixAveChunk::~FixAveChunk() /* ---------------------------------------------------------------------- */ +// FOR MDR + int FixAveChunk::setmask() { int mask = 0; @@ -499,6 +501,8 @@ void FixAveChunk::setup(int /*vflag*/) /* ---------------------------------------------------------------------- */ +// FOR MDR, DO WHATEVER YOUR FIX NEEDS TO DO. + void FixAveChunk::end_of_step() { int i,j,m,index; diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 0919a17acf..a25ade9654 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -31,7 +31,7 @@ class FixAveChunk : public Fix { int setmask() override; void init() override; void setup(int) override; - void end_of_step() override; + void end_of_step() override; // FOR MDR double compute_array(int, int) override; double memory_usage() override; diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/fix_mdr_mean_surf_disp.cpp new file mode 100644 index 0000000000..4165299b05 --- /dev/null +++ b/src/fix_mdr_mean_surf_disp.cpp @@ -0,0 +1,539 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + William Zunker (MIT), Sachith Dunatunga (MIT), + Dan Bolintineanu (SNL), Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "fix_mdr_mean_surf_disp.h" + +#include "atom.h" +#include "error.h" +#include "force.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "variable.h" +#include "fix_neigh_history.h" +#include "pair.h" +#include "pair_granular.h" +#include "granular_model.h" +#include "neigh_list.h" +#include "region.h" +#include "update.h" +#include "fix_wall_gran_region.h" +#include "comm.h" +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace Granular_NS; + +/* ---------------------------------------------------------------------- */ + +FixMDRmeanSurfDisp::FixMDRmeanSurfDisp(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + comm_forward = 1; // value needs to match number of values you communicate +} + +// FOR MDR + +int FixMDRmeanSurfDisp::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + return mask; +} + +void FixMDRmeanSurfDisp::setup_pre_force(int /*vflag*/) +{ + int tmp1, tmp2; + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + Acon0 = atom->dvector[index_Acon0]; + ddelta_bar = atom->dvector[index_ddelta_bar]; + + pre_force(0); +} + +int FixMDRmeanSurfDisp::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +{ + int m = 0; + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = ddelta_bar[j]; + //buf[m++] = Acon0[j]; + } + return m; +} + +void FixMDRmeanSurfDisp::unpack_forward_comm(int n, int first, double *buf) +{ + int m = 0; + int last = first + n; + for (int i = first; i < last; i++) { + ddelta_bar[i] = buf[m++]; + //Acon0[i] = buf[m++]; + } +} + +void FixMDRmeanSurfDisp::pre_force(int) +{ + FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); + PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); + NeighList * list = pair->list; + + const int size_history = pair->get_size_history(); + + //std::cout << " " << std::endl; + //std::cout << "New Step" << std::endl; + + { + int i,j,k,lv1,ii,jj,inum,jnum,itype,jtype,ktype; + + int *ilist,*jlist,*numneigh,**firstneigh; + int *touch,**firsttouch; + double *history_ij,*history_ik,*history_jk,*history_kj,*allhistory,*allhistory_j,*allhistory_k,**firsthistory; + + bool touchflag = false; + + //class GranularModel* model; + //class GranularModel** models_list = pair->models_list; + //int ** types_indices = pair->types_indices; + + double **x = atom->x; + int *type = atom->type; + double *radius = atom->radius; + int nlocal = atom->nlocal; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + firsttouch = fix_history->firstflag; + firsthistory = fix_history->firstvalue; + + // contact penalty calculation + for (int ii = 0; ii < inum; ii++) { + const int i = ilist[ii]; + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + allhistory = firsthistory[i]; + double radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + double radj = radius[j]; + const double delx_ij = x[j][0] - xtmp; + const double dely_ij = x[j][1] - ytmp; + const double delz_ij = x[j][2] - ztmp; + const double rsq_ij = delx_ij*delx_ij + dely_ij*dely_ij + delz_ij*delz_ij; + const double r_ij = sqrt(rsq_ij); + const double rinv_ij = 1.0/r_ij; + const double radsum_ij = radi + radj; + const double deltan_ij = radsum_ij - r_ij; + if (deltan_ij >= 0.0) { + for (int kk = jj; kk < jnum; kk++) { + k = jlist[kk]; + k &= NEIGHMASK; + ktype = type[k]; + if (kk != jj) { + const double delx_ik = x[k][0] - xtmp; + const double dely_ik = x[k][1] - ytmp; + const double delz_ik = x[k][2] - ztmp; + const double rsq_ik = delx_ik*delx_ik + dely_ik*dely_ik + delz_ik*delz_ik; + const double r_ik = sqrt(rsq_ik); + const double rinv_ik = 1.0/r_ik; + const double radk = radius[k]; + const double radsum_ik = radi + radk; + const double deltan_ik = radsum_ik - r_ik; + const double delx_jk = x[k][0] - x[j][0]; + const double dely_jk = x[k][1] - x[j][1]; + const double delz_jk = x[k][2] - x[j][2]; + const double rsq_jk = delx_jk*delx_jk + dely_jk*dely_jk + delz_jk*delz_jk; + const double r_jk = sqrt(rsq_jk); + const double rinv_jk = 1.0/r_jk; + const double radsum_jk = radj + radk; + const double deltan_jk = radsum_jk - r_jk; + if (deltan_ik >= 0.0 && deltan_jk >= 0.0) { + + // pull ij history + history_ij = &allhistory[size_history * jj]; + double * pij = &history_ij[22]; // penalty for contact i and j + + // pull ik history + history_ik = &allhistory[size_history * kk]; + double * pik = &history_ik[22]; // penalty for contact i and k + + // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, so we need to manually search to figure out the owner + // check if k is in the neighbor list of j + double * pjk = NULL; + int * const jklist = firstneigh[j]; + const int jknum = numneigh[j]; + for (int jk = 0; jk < jknum; jk++) { + const int kneigh = jklist[jk] & NEIGHMASK; + if (k == kneigh) { + allhistory_j = firsthistory[j]; + history_jk = &allhistory_j[size_history * jk]; + pjk = &history_jk[22]; // penalty for contact j and k + //int rank = 0; + //MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //std::cout << "Print 183 pjk: " << rank << ", " << pjk << std::endl; + //std::cout << "Print 183 pjk[0]: " << rank << ", " << pjk[0] << std::endl; + break; + } + } + + // check if j is in the neighbor list of k + if (pjk == NULL) { + int * const kjlist = firstneigh[k]; + const int kjnum = numneigh[k]; + for (int kj = 0; kj < kjnum; kj++) { + const int jneigh = kjlist[kj] & NEIGHMASK; + if (j == jneigh) { + allhistory_k = firsthistory[k]; + history_kj = &allhistory_k[size_history * kj]; + pjk = &history_kj[22]; // penalty for contact j and k + //int rank = 0; + //MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //std::cout << "Print 198 pjk: " << rank << ", " << pjk << std::endl; + //std::cout << "Print 198 pjk[0]: " << rank << ", " << pjk[0] << std::endl; + break; + } + } + } + + //std::cout << "Print: " << __LINE__ << std::endl; + std::vector distances = {r_ij,r_ik,r_jk}; + auto maxElement = std::max_element(distances.begin(), distances.end()); + double maxValue = *maxElement; + int maxIndex = std::distance(distances.begin(), maxElement); + if (maxIndex == 0) { // the central particle is k + const double enx_ki = -delx_ik * rinv_ik; + const double eny_ki = -dely_ik * rinv_ik; + const double enz_ki = -delz_ik * rinv_ik; + const double enx_kj = -delx_jk * rinv_jk; + const double eny_kj = -dely_jk * rinv_jk; + const double enz_kj = -delz_jk * rinv_jk; + const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); + pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + } else if (maxIndex == 1) { // the central particle is j + const double enx_ji = -delx_ij * rinv_ij; + const double eny_ji = -dely_ij * rinv_ij; + const double enz_ji = -delz_ij * rinv_ij; + const double enx_jk = delx_jk * rinv_jk; + const double eny_jk = dely_jk * rinv_jk; + const double enz_jk = delz_jk * rinv_jk; + const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); + pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + } else { // the central particle is i + if (j < atom->nlocal || k < atom->nlocal) { + const double enx_ij = delx_ij * rinv_ij; + const double eny_ij = dely_ij * rinv_ij; + const double enz_ij = delz_ij * rinv_ij; + const double enx_ik = delx_ik * rinv_ik; + const double eny_ik = dely_ik * rinv_ik; + const double enz_ik = delz_ik * rinv_ik; + const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); + //std::cout << "Print: " << __LINE__ << std::endl; + pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + //std::cout << "Print: " << __LINE__ << std::endl; + } + } + } + } + } + } + } + } + } + + + { + int i,j,k,ii,jj,inum,jnum,itype,jtype; + + int *ilist,*jlist,*numneigh,**firstneigh; + int *touch,**firsttouch; + double *history,*allhistory,**firsthistory; + + bool touchflag = false; + + class GranularModel* model; + class GranularModel** models_list = pair->models_list; + int ** types_indices = pair->types_indices; + + double **x = atom->x; + int *type = atom->type; + double *radius = atom->radius; + int nlocal = atom->nlocal; + + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + firsttouch = fix_history->firstflag; + firsthistory = fix_history->firstvalue; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + touch = firsttouch[i]; + allhistory = firsthistory[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + jtype = type[j]; + model = models_list[types_indices[itype][jtype]]; + + // Reset model and copy initial geometric data + model->xi = x[i]; + model->xj = x[j]; + model->radi = radius[i]; + model->radj = radius[j]; + model->i = i; + model->j = j; + model->touch = touch[jj]; + touchflag = model->check_contact(); + + // is it necessary to clear the history here??? + if (!touchflag) { + touch[jj] = 0; + history = &allhistory[size_history * jj]; + for (k = 0; k < size_history; k++) history[k] = 0.0; + continue; + } + + touch[jj] = 1; + + history = &allhistory[size_history * jj]; + model->history = history; + + //const double pij = history[22]; + //const double wij = std::max(1.0-pij,0.0); + const double delta = model->radsum - sqrt(model->rsq); + + const int delta_offset_0 = 0; // apparent overlap + const int delta_offset_1 = 1; + const int Ac_offset_0 = 18; // contact area + const int Ac_offset_1 = 19; + const int deltamax_offset_ = 23; + const int deltap_offset_0 = 24; + const int deltap_offset_1 = 25; + + double deltamax = history[deltamax_offset_]; + double deltap0 = history[deltap_offset_0]; + double deltap1 = history[deltap_offset_1]; + + if (delta > deltamax) deltamax = delta; + + double delta0old = history[delta_offset_0]; + double delta1old = history[delta_offset_1]; + + int i0; + int i1; + if (atom->tag[i] > atom->tag[j]) { + i0 = i; + i1 = j; + } else { + i0 = j; + i1 = i; + } + + int rank = 0; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + int i_ghost; + int j_ghost; + (i >= atom->nlocal) ? i_ghost = 1 : i_ghost = 0; + (j >= atom->nlocal) ? j_ghost = 1 : j_ghost = 0; + if (i_ghost == 1) { + std::cout << "rank: " << rank << ", i: " << i << ", j: " << j << ", i is ghost? " << i_ghost << ", j is ghost? " << j_ghost << ", nlocal: " << atom->nlocal << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << std::endl; + } + + //int i0 = std::max(i,j); + //int i1 = std::min(i,j); + double R0 = radius[i0]; + double R1 = radius[i1]; + + double delta_geo0; + double delta_geo1; + double deltaOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); + double deltaOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); + (R0 < R1) ? delta_geo0 = MAX(deltaOpt1,deltaOpt2) : delta_geo0 = MIN(deltaOpt1,deltaOpt2); + (R0 < R1) ? delta_geo1 = MIN(deltaOpt1,deltaOpt2) : delta_geo1 = MAX(deltaOpt1,deltaOpt2); + + double overlap_limit = 0.75; + + if (delta_geo0/R0 > overlap_limit) { + delta_geo0 = R0*overlap_limit; + delta_geo1 = deltamax - delta_geo0; + } else if (delta_geo1/R1 > overlap_limit) { + delta_geo1 = R1*overlap_limit; + delta_geo0 = deltamax - delta_geo1; + } + + double deltap = deltap0 + deltap1; + + double delta0 = delta_geo0 + (deltap0 - delta_geo0)/(deltap - deltamax)*(delta-deltamax); + double delta1 = delta_geo1 + (deltap1 - delta_geo1)/(deltap - deltamax)*(delta-deltamax); + + double ddel0 = delta0 - delta0old; + double ddel1 = delta1 - delta1old; + + if (Acon0[i0] != 0.0) { + const double Ac_offset0 = history[Ac_offset_0]; + ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; // Multiply by 0.5 since displacement is shared equally between deformable particles. + } + + if (Acon0[i1] != 0.0) { + const double Ac_offset1 = history[Ac_offset_1]; + ddelta_bar[i1] += Ac_offset1/Acon0[i1]*ddel1; + } + + //int rank = 0; + //MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //std::cout << "delta_bar calc: Step: " << lmp->update->ntimestep << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", i: " << i << ", j: " << j << ", rank: " << rank << ", Ac_offset0: " << history[Ac_offset_0] << ", Ac_offset1: " << history[Ac_offset_1] << ", Acon[i0]: " << Acon0[i0] << ", Acon[i1]: " << Acon0[i1] << ", ddel0: " << ddel0 << ", ddel1: " << ddel1 << ", ddelta_bar[i0]: " << ddelta_bar[i0] << ", ddelta_bar[i1]: " << ddelta_bar[i1] << std::endl; + + //if (Acon0[j] != 0.0) { + // const double delta_offset0 = history[0]; + // const double ddelta = delta/2.0 - delta_offset0; // Divide by 2.0 since we are storing 1/2 deltan in main MDR script + // const double Ac_offset0 = history[18]; + // ddelta_bar[j] += Ac_offset0/Acon0[j]*ddelta; // Multiply by 0.5 since displacement is shared equally between deformable particles. + //} +// + //if (Acon0[i] != 0.0) { + // const double delta_offset1 = history[1]; + // const double ddelta = delta/2.0 - delta_offset1; // Divide by 2.0 since we are storing 1/2 deltan in main MDR script + // const double Ac_offset1 = history[19]; + // ddelta_bar[i] += Ac_offset1/Acon0[i]*ddelta; + //} + + } + } +} + + auto fix_list = modify->get_fix_by_style("wall/gran/region"); + + for (int w = 0; w < fix_list.size(); w++) { + + FixWallGranRegion* fix = dynamic_cast(fix_list[w]); + GranularModel * model = fix->model; + Region * region = fix->region; + + { + int i, m, nc, iwall; + double vwall[3]; + bool touchflag = false; + + int history_update = 1; + model->history_update = history_update; + + int regiondynamic = region->dynamic_check(); + if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 0.0; + + double **x = atom->x; + double *radius = atom->radius; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + if (regiondynamic) { + region->prematch(); + region->set_velocity(); + } + + if (fix->peratom_flag) fix->clear_stored_contacts(); + + model->radj = 0.0; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (! region->match(x[i][0], x[i][1], x[i][2])) continue; + + nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); + + if (nc == 0) { + fix->ncontact[i] = 0; + continue; + } + if (nc == 1) { + fix->c2r[0] = 0; + iwall = region->contact[0].iwall; + if (fix->ncontact[i] == 0) { + fix->ncontact[i] = 1; + fix->walls[i][0] = iwall; + for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; + } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + fix->update_contacts(i, nc); + } else + fix->update_contacts(i, nc); + + + // process current contacts + for (int ic = 0; ic < nc; ic++) { + + // Reset model and copy initial geometric data + model->dx[0] = region->contact[ic].delx; + model->dx[1] = region->contact[ic].dely; + model->dx[2] = region->contact[ic].delz; + model->radi = radius[i]; + model->radj = region->contact[ic].radius; + model->r = region->contact[ic].r; + + if (model->beyond_contact) model->touch = fix->history_many[i][fix->c2r[ic]][0]; + + touchflag = model->check_contact(); + + const double wij = 1.0; + + if (Acon0[i] != 0.0) { + const double delta = model->radsum - model->r; + const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; + const double ddelta = delta - delta_offset0; + const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; + ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; // Multiply by 0.5 since displacement is shared equally between deformable particles. + //std::cout << delta << ", " << delta_offset0 << " || " << Ac_offset0 << ", " << Acon0[i] << ", " << ddelta << ", " << ddelta_bar[i] << std::endl; + } + } + } + } + } + + comm->forward_comm(this); + +//and the function delcarations in the header: + +//int pack_forward_comm(int, int *, double *, int, int *) override; +//void unpack_forward_comm(int, int, double *) override; + +//Then the methods would look like:: + +//where comm_stage is a public flag to control hich quantity is being communicated + +} + +//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; +//std::cout << "Fix radius update setup has been entered !!!" << std::endl; +//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; \ No newline at end of file diff --git a/src/fix_mdr_mean_surf_disp.h b/src/fix_mdr_mean_surf_disp.h new file mode 100644 index 0000000000..be5be15907 --- /dev/null +++ b/src/fix_mdr_mean_surf_disp.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(mdr/mean/surf/disp,FixMDRmeanSurfDisp); +// clang-format on +#else + +#ifndef LMP_FIX_MDR_MEAN_SURF_DISP_H +#define LMP_FIX_MDR_MEAN_SURF_DISP_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMDRmeanSurfDisp : public Fix { + public: + double * Acon0; + double * ddelta_bar; + + FixMDRmeanSurfDisp(class LAMMPS *, int, char **); + int setmask() override; + void setup_pre_force(int) override; + void pre_force(int) override; // FOR MDR + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + + private: + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/fix_mdr_radius_update.cpp b/src/fix_mdr_radius_update.cpp new file mode 100644 index 0000000000..010fad64d5 --- /dev/null +++ b/src/fix_mdr_radius_update.cpp @@ -0,0 +1,384 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + William Zunker (MIT), Sachith Dunatunga (MIT), + Dan Bolintineanu (SNL), Joel Clemmer (SNL) +----------------------------------------------------------------------- */ + +#include "fix_mdr_radius_update.h" + +#include "atom.h" +#include "error.h" +#include "force.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "variable.h" +#include +#include "csv_writer.h" +#include "granular_model.h" +#include "pair_granular.h" +#include "pair.h" +#include "gran_sub_mod_normal.h" +#include "update.h" +#include "comm.h" +#include +#include + +using namespace LAMMPS_NS; +using namespace Granular_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixMDRradiusUpdate::FixMDRradiusUpdate(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + comm_forward = 20; // value needs to match number of values you communicate +} + +// FOR MDR + +int FixMDRradiusUpdate::setmask() +{ + int mask = 0; + mask |= PRE_FORCE | END_OF_STEP; + return mask; +} + +void FixMDRradiusUpdate::setup_pre_force(int /*vflag*/) +{ + int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); + int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); + int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); + int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_psi = atom->find_custom("psi",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + Ro = atom->dvector[index_Ro]; + Vgeo = atom->dvector[index_Vgeo]; + Velas = atom->dvector[index_Velas]; + Vcaps = atom->dvector[index_Vcaps]; + eps_bar = atom->dvector[index_eps_bar]; + dRnumerator = atom->dvector[index_dRnumerator]; + dRdenominator = atom->dvector[index_dRdenominator]; + Acon0 = atom->dvector[index_Acon0]; + Acon1 = atom->dvector[index_Acon1]; + Atot = atom->dvector[index_Atot]; + Atot_sum = atom->dvector[index_Atot_sum]; + ddelta_bar = atom->dvector[index_ddelta_bar]; + psi = atom->dvector[index_psi]; + psi_b = atom->dvector[index_psi_b]; + sigmaxx = atom->dvector[index_sigmaxx]; + sigmayy = atom->dvector[index_sigmayy]; + sigmazz = atom->dvector[index_sigmazz]; + history_setup_flag = atom->dvector[index_history_setup_flag]; + contacts = atom->dvector[index_contacts]; + adhesive_length = atom->dvector[index_adhesive_length]; + + pre_force(0); +} + +void FixMDRradiusUpdate::setup(int /*vflag*/) +{ + int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); + int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); + int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); + int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_psi = atom->find_custom("psi",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + Ro = atom->dvector[index_Ro]; + Vgeo = atom->dvector[index_Vgeo]; + Velas = atom->dvector[index_Velas]; + Vcaps = atom->dvector[index_Vcaps]; + eps_bar = atom->dvector[index_eps_bar]; + dRnumerator = atom->dvector[index_dRnumerator]; + dRdenominator = atom->dvector[index_dRdenominator]; + Acon0 = atom->dvector[index_Acon0]; + Acon1 = atom->dvector[index_Acon1]; + Atot = atom->dvector[index_Atot]; + Atot_sum = atom->dvector[index_Atot_sum]; + ddelta_bar = atom->dvector[index_ddelta_bar]; + psi = atom->dvector[index_psi]; + psi_b = atom->dvector[index_psi_b]; + sigmaxx = atom->dvector[index_sigmaxx]; + sigmayy = atom->dvector[index_sigmayy]; + sigmazz = atom->dvector[index_sigmazz]; + history_setup_flag = atom->dvector[index_history_setup_flag]; + contacts = atom->dvector[index_contacts]; + adhesive_length = atom->dvector[index_adhesive_length]; + + end_of_step(); +} + +void FixMDRradiusUpdate::pre_force(int) +{ + + PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); + class GranularModel* model; + class GranularModel** models_list = pair->models_list; + class GranSubModNormalMDR* norm_model = nullptr; + for (int i = 0; i < pair->nmodels; i++) { + model = models_list[i]; + if (model->normal_model->name == "mdr") norm_model = dynamic_cast(model->normal_model); + } + if (norm_model == nullptr) error->all(FLERR, "Did not find mdr model"); + //model = models_list[0]; + //class GranSubModNormalMDR* norm_model = dynamic_cast(model->normal_model); + + //std::cout << "Preforce was called radius update" << std::endl; + + // assign correct value to initially non-zero MDR particle history variables + //int tmp1, tmp2; + //int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + //int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + //int index_Velas = atom->find_custom("Velas",tmp1,tmp2); + //int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + //int index_psi = atom->find_custom("psi",tmp1,tmp2); + //int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + //int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + //int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + //int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + //int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + //int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + //int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + //double * Ro = atom->dvector[index_Ro]; + //double * Vgeo = atom->dvector[index_Vgeo]; + //double * Velas = atom->dvector[index_Velas]; + //double * Atot = atom->dvector[index_Atot]; + //double * psi = atom->dvector[index_psi]; + //double * psi_b = atom->dvector[index_psi_b]; + //double * sigmaxx = atom->dvector[index_sigmaxx]; + //double * sigmayy = atom->dvector[index_sigmayy]; + //double * sigmazz = atom->dvector[index_sigmazz]; + //double * history_setup_flag = atom->dvector[index_history_setup_flag]; + //double * contacts = atom->dvector[index_contacts]; + //double * adhesive_length = atom->dvector[index_adhesive_length]; + + double *radius = atom->radius; + int nlocal = atom->nlocal; + + //std::cout << "ntotal " << ntotal << ", nlocal " << atom->nlocal << ", nghost " << atom->nghost << std::endl; + + for (int i = 0; i < nlocal; i++) { + if (history_setup_flag[i] < 1e-16) { + Ro[i] = radius[i]; + Vgeo[i] = 4.0/3.0*M_PI*pow(Ro[i],3.0); + Velas[i] = 4.0/3.0*M_PI*pow(Ro[i],3.0); + Atot[i] = 4.0*M_PI*pow(Ro[i],2.0); + psi[i] = 1.0; + psi_b[i] = norm_model->psi_b; + history_setup_flag[i] = 1.0; + } + sigmaxx[i] = 0.0; + sigmayy[i] = 0.0; + sigmazz[i] = 0.0; + contacts[i] = 0.0; + adhesive_length[i] = 0.0; + } + + comm->forward_comm(this); + +} + +int FixMDRradiusUpdate::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +{ + int m = 0; + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = Ro[j]; // 1 + buf[m++] = Vgeo[j]; // 2 + buf[m++] = Velas[j]; // 3 + buf[m++] = Vcaps[j]; // 4 + buf[m++] = eps_bar[j]; // 5 + buf[m++] = dRnumerator[j]; // 6 + buf[m++] = dRdenominator[j]; // 7 + buf[m++] = Acon0[j]; // 8 + buf[m++] = Acon1[j]; // 9 + buf[m++] = Atot[j]; // 10 + buf[m++] = Atot_sum[j]; // 11 + buf[m++] = ddelta_bar[j]; // 12 + buf[m++] = psi[j]; // 13 + buf[m++] = psi_b[j]; // 14 + buf[m++] = sigmaxx[j]; // 15 + buf[m++] = sigmayy[j]; // 16 + buf[m++] = sigmazz[j]; // 17 + buf[m++] = history_setup_flag[j]; // 18 + buf[m++] = contacts[j]; // 19 + buf[m++] = adhesive_length[j]; // 20 + } + return m; +} + +void FixMDRradiusUpdate::unpack_forward_comm(int n, int first, double *buf) +{ + int m = 0; + int last = first + n; + for (int i = first; i < last; i++) { + Ro[i] = buf[m++]; // 1 + Vgeo[i] = buf[m++]; // 2 + Velas[i] = buf[m++]; // 3 + Vcaps[i] = buf[m++]; // 4 + eps_bar[i] = buf[m++]; // 5 + dRnumerator[i] = buf[m++]; // 6 + dRdenominator[i] = buf[m++]; // 7 + Acon0[i] = buf[m++]; // 8 + Acon1[i] = buf[m++]; // 9 + Atot[i] = buf[m++]; // 10 + Atot_sum[i] = buf[m++]; // 11 + ddelta_bar[i] = buf[m++]; // 12 + psi[i] = buf[m++]; // 13 + psi_b[i] = buf[m++]; // 14 + sigmaxx[i] = buf[m++]; // 15 + sigmayy[i] = buf[m++]; // 16 + sigmazz[i] = buf[m++]; // 17 + history_setup_flag[i] = buf[m++]; // 18 + contacts[i] = buf[m++]; // 19 + adhesive_length[i] = buf[m++]; // 20 + } +} + +void FixMDRradiusUpdate::end_of_step() +{ + + //comm->forward_comm(this); + + //std::cout << "end_of_step() was called radius update" << std::endl; + + // update the apparent radius of every particle + + double *radius = atom->radius; + int nlocal = atom->nlocal; + double sigmaxx_sum = 0.0; + double sigmayy_sum = 0.0; + double sigmazz_sum = 0.0; + double Vparticles = 0.0; + + //std::cout << "New step" << std::endl; + + for (int i = 0; i < nlocal; i++) { + + const double R = radius[i]; + Atot[i] = 4.0*M_PI*pow(R,2.0) + Atot_sum[i]; + + const double Vo = 4.0/3.0*M_PI*pow(Ro[i],3.0); + const double Vgeoi = 4.0/3.0*M_PI*pow(R,3.0) - Vcaps[i]; + Vgeo[i] = std::min(Vgeoi,Vo); + //(Vgeoi < Vo) ? Vgeo[i] = Vgeoi : Vgeo[i] = Vo; + + const double Afree = Atot[i] - Acon1[i]; + psi[i] = Afree/Atot[i]; + + //if (psi[i] < 0.08) { + // std::cout << "psi is: " << psi[i] << std::endl; + //} + + const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*M_PI*pow(R,2.0)),0.0); + if (psi_b[i] < psi[i]) { + if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; + //radius[i] += dR; + } + + //if (dR > 1e-7) { + // std::cout << "big dR change" << std::endl; + //} + //if (atom->tag[i] == 9){ + // std::cout << i << ", radius: " << radius[i] << ", dR: " << dR << ", dRnum: " << dRnumerator[i] << ", dRdenom " << dRdenominator[i] << ", dRdem_full " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; + //} + + + //std::cout << i << ", " << radius[i] << " | " << psi_b[i] << ", " << psi[i] << " | " << Acon1[i] << ", " << Atot[i] << std::endl; + + + Velas[i] = Vo*(1.0 + eps_bar[i]); + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon0[i] = Acon1[i]; + Acon1[i] = 0.0; + //std::cout << "Acon reset: " << Acon0[i] << ", " << Acon1[i] << std::endl; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + //adhesive_length[i] = adhesive_length[i]/contacts[i]; // convert adhesive length to average aAdh for each particle + + + //if (lmp->update->ntimestep == 487500) { + // double **x = atom->x; + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/atom_stresses_at_mid_compression.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision + // rowDataStream << sigmaxx[i] << ", " << sigmayy[i] << ", " << sigmazz[i] << ", " << Velas[i] << ", " << x[i][2]; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} +// + //if (lmp->update->ntimestep == 595750) { + // double **x = atom->x; + // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/atom_stresses_at_max_compression.csv"); + // std::stringstream rowDataStream; + // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision + // rowDataStream << sigmaxx[i] << ", " << sigmayy[i] << ", " << sigmazz[i] << ", " << Velas[i] << ", " << x[i][2]; + // std::string rowData = rowDataStream.str(); + // csvWriter.writeRow(rowData); + //} + + + //sigmaxx_sum += sigmaxx[i]; + //sigmayy_sum += sigmayy[i]; + //sigmazz_sum += sigmazz[i]; + //Vparticles += Velas[i]; + } + + //double sigmaxx_avg = sigmaxx_sum/nlocal; + //double sigmayy_avg = sigmayy_sum/nlocal; + //double sigmazz_avg = sigmazz_sum/nlocal; + + comm->forward_comm(this); +} + +//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; +//std::cout << "Fix radius update setup has been entered !!!" << std::endl; +//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; \ No newline at end of file diff --git a/src/fix_mdr_radius_update.h b/src/fix_mdr_radius_update.h new file mode 100644 index 0000000000..e53366c25e --- /dev/null +++ b/src/fix_mdr_radius_update.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(mdr/radius/update,FixMDRradiusUpdate); +// clang-format on +#else + +#ifndef LMP_FIX_MDR_RADIUS_UPDATE_H +#define LMP_FIX_MDR_RADIUS_UPDATE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMDRradiusUpdate : public Fix { + public: + double * Ro; + double * Vgeo; + double * Velas; + double * Vcaps; + double * eps_bar; + double * dRnumerator; + double * dRdenominator; + double * Acon0; + double * Acon1; + double * Atot; + double * Atot_sum; + double * ddelta_bar; + double * psi; + double * psi_b; + double * sigmaxx; + double * sigmayy; + double * sigmazz; + double * history_setup_flag; + double * contacts; + double * adhesive_length; + + FixMDRradiusUpdate(class LAMMPS *, int, char **); + int setmask() override; + void setup(int) override; + void setup_pre_force(int) override; + void pre_force(int) override; + void end_of_step() override; // FOR MDR + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + + private: + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/variable.cpp b/src/variable.cpp index b0667b9941..350d6a7141 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -77,7 +77,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY, SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2, RANDOM,NORMAL,CEIL,FLOOR,ROUND,TERNARY, RAMP,STAGGER,LOGFREQ,LOGFREQ2,LOGFREQ3,STRIDE,STRIDE2, - VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK, + VDISPLACE,SWIGGLE,CWIGGLE,SIGN,GMASK,RMASK, GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,IS_FILE,EXTRACT_SETTING, VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY,VECTORARRAY}; @@ -2575,7 +2575,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(x,y,z), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),swiggle(x,y,z), - cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y) + cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y) ---------------------------------------------------------------------- */ double Variable::collapse_tree(Tree *tree) @@ -3125,6 +3125,14 @@ double Variable::collapse_tree(Tree *tree) return tree->value; } + if (tree->type == SIGN) { + arg1 = collapse_tree(tree->first); + if (tree->first->type != VALUE) return 0.0; + tree->type = VALUE; + tree->value = (arg1 >= 0.0) ? 1.0 : -1.0; // sign(arg1); + return tree->value; + } + // mask functions do not become a single collapsed value if (tree->type == GMASK) return 0.0; @@ -3143,7 +3151,7 @@ double Variable::collapse_tree(Tree *tree) atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(x,y,z), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y), - swiggle(x,y,z),cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y) + swiggle(x,y,z),cwiggle(x,y,z),sign(x),gmask(x),rmask(x),grmask(x,y) ---------------------------------------------------------------------- */ double Variable::eval_tree(Tree *tree, int i) @@ -3459,6 +3467,9 @@ double Variable::eval_tree(Tree *tree, int i) return arg; } + if (tree->type == SIGN) + return (eval_tree(tree->first,i) >= 0.0) ? 1.0 : -1.0; // sign(eval_tree(tree->first,i)); + if (tree->type == GMASK) { if (atom->mask[i] & tree->ivalue) return 1.0; else return 0.0; @@ -3650,7 +3661,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree strcmp(word,"logfreq") != 0 && strcmp(word,"logfreq2") != 0 && strcmp(word,"logfreq3") != 0 && strcmp(word,"stride") != 0 && strcmp(word,"stride2") != 0 && strcmp(word,"vdisplace") != 0 && - strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0) + strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0 && strcmp(word,"sign") != 0) return 0; // parse contents for comma-separated args @@ -4045,6 +4056,11 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree double value = value1 + value2*(1.0-cos(omega*delta*update->dt)); argstack[nargstack++] = value; } + } else if (strcmp(word,"sign") == 0) { + if (narg != 1) + print_var_error(FLERR,"Invalid math function in variable formula",ivar); + if (tree) newtree->type = SIGN; + else argstack[nargstack++] = (value1 >= 0.0) ? 1.0 : -1.0; // sign(value1); } // delete stored args diff --git a/src/verlet.cpp b/src/verlet.cpp index 0222a0d2a0..d72383bf4a 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -282,7 +282,7 @@ void Verlet::run(int n) } timer->stamp(); comm->exchange(); - if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + //if (sortflag && ntimestep >= atom->nextsort) atom->sort(); comm->borders(); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); timer->stamp(Timer::COMM); From e48f288e2b7a66046f1c3147c49d435c9bd60a94 Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sat, 14 Dec 2024 13:20:16 -0800 Subject: [PATCH 02/74] result of "make fix-whitespace" --- src/GRANULAR/fix_wall_gran.h | 2 +- src/GRANULAR/fix_wall_gran_region.cpp | 2 +- src/GRANULAR/fix_wall_gran_region.h | 10 +- src/GRANULAR/gran_sub_mod_normal.cpp | 204 +++++++++++++------------- src/GRANULAR/pair_granular.cpp | 18 +-- src/GRANULAR/pair_granular.h | 2 +- src/csv_writer.h | 2 +- src/fix_mdr_mean_surf_disp.cpp | 46 +++--- src/fix_mdr_mean_surf_disp.h | 6 +- src/fix_mdr_radius_update.cpp | 96 ++++++------ src/fix_mdr_radius_update.h | 6 +- src/variable.cpp | 2 +- 12 files changed, 198 insertions(+), 198 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index f8d351051c..16b1b228ab 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -87,7 +87,7 @@ class FixWallGran : public Fix { int store; - + }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 7eba3bdfb3..ba8cd467ec 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -231,7 +231,7 @@ void FixWallGranRegion::post_force(int /*vflag*/) model->radi = radius[i]; model->radj = region->contact[ic].radius; model->r = region->contact[ic].r; - model->i = i; // Added for MDR + model->i = i; // Added for MDR model->j = ic; // Added for MDR if (model->beyond_contact) model->touch = history_many[i][c2r[ic]][0]; diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index e9e24415bc..6f9866d8ae 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -53,20 +53,20 @@ class FixWallGranRegion : public FixWallGran { int tmax; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL private: - + int nregion; // shear history for multiple contacts per particle - - - + + + // c2r[i] = index of Ith contact in // region-contact[] list of contacts int motion_resetflag; // used by restart to indicate that region // vel info is to be reset - + }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index bf3d045c2f..3521f0be72 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -22,7 +22,7 @@ #include #include -#include +#include #include using namespace LAMMPS_NS; @@ -401,12 +401,12 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : { num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution contact_radius_flag = 1; - size_history = 26; + size_history = 26; nondefault_history_transfer = 1; transfer_history_factor = new double[size_history]; //transfer_history_factor[0] = +1; - for (int i = 0; i < size_history; i++) { + for (int i = 0; i < size_history; i++) { transfer_history_factor[i] = +1; } } @@ -435,18 +435,18 @@ void GranSubModNormalMDR::coeffs_to_local() double GranSubModNormalMDR::calculate_forces() { - // To understand the structure of the overall code it is important to consider + // To understand the structure of the overall code it is important to consider // the following: // - // The MDR contact model was developed by imagining individual particles being - // squished between a number of rigid flats (references below). To allow - // for many interacting particles, we extend the idea of isolated particles surrounded - // by rigid flats. In particular, we imagine placing rigid flats at the overlap + // The MDR contact model was developed by imagining individual particles being + // squished between a number of rigid flats (references below). To allow + // for many interacting particles, we extend the idea of isolated particles surrounded + // by rigid flats. In particular, we imagine placing rigid flats at the overlap // midpoints between particles. The force is calculated seperately on both sides - // of the contact assuming interaction with a rigid flat. The two forces are then - // averaged on either side of the contact to determine the final force. If the + // of the contact assuming interaction with a rigid flat. The two forces are then + // averaged on either side of the contact to determine the final force. If the // contact is between a particle and wall then only one force evaluation is required. - // + // // Zunker and Kamrin, 2024, Part I: https://doi.org/10.1016/j.jmps.2023.105492 // Zunker and Kamrin, 2024, Part II: https://doi.org/10.1016/j.jmps.2023.105493 @@ -456,8 +456,8 @@ double GranSubModNormalMDR::calculate_forces() const int j_true = gm->j; // true j particle index const double radi_true = gm->radi; // true i particle initial radius const double radj_true = gm->radj; // true j particle initial radius - - F = 0.0; // average force + + F = 0.0; // average force double F0 = 0.0; // force on contact side 0 double F1 = 0.0; // force on contact side 1 double R0 = 0.0; @@ -465,21 +465,21 @@ double GranSubModNormalMDR::calculate_forces() int i0 = 0; int i1 = 0; double delta = gm->delta; // apparent overlap - - //if (gm->contact_type == PAIR) delta = gm->delta/2.0; // half displacement to imagine interaction with rigid flat - //std::cout << "Normal force is called for: " << i_true << ", " << j_true << std::endl; - //std::cout << "Contact model has been entered " << gm->contact_type << ", " << PAIR << ", " << WALL << ", " << WALLREGION << ", " << gm->itype << ", " << gm->jtype << ", " << gm->delta << std::endl; - // initialize indexing in history array of different constact history variables - const int delta_offset_0 = 0; // apparent overlap - const int delta_offset_1 = 1; - const int deltao_offset_0 = 2; // displacement - const int deltao_offset_1 = 3; + //if (gm->contact_type == PAIR) delta = gm->delta/2.0; // half displacement to imagine interaction with rigid flat + //std::cout << "Normal force is called for: " << i_true << ", " << j_true << std::endl; + //std::cout << "Contact model has been entered " << gm->contact_type << ", " << PAIR << ", " << WALL << ", " << WALLREGION << ", " << gm->itype << ", " << gm->jtype << ", " << gm->delta << std::endl; + + // initialize indexing in history array of different constact history variables + const int delta_offset_0 = 0; // apparent overlap + const int delta_offset_1 = 1; + const int deltao_offset_0 = 2; // displacement + const int deltao_offset_1 = 3; const int delta_MDR_offset_0 = 4; // MDR apparent overlap const int delta_MDR_offset_1 = 5; const int delta_BULK_offset_0 = 6; // bulk displacement const int delta_BULK_offset_1 = 7; - const int deltamax_MDR_offset_0 = 8; // maximum MDR apparent overlap + const int deltamax_MDR_offset_0 = 8; // maximum MDR apparent overlap const int deltamax_MDR_offset_1 = 9; const int Yflag_offset_0 = 10; // yield flag const int Yflag_offset_1 = 11; @@ -493,32 +493,32 @@ double GranSubModNormalMDR::calculate_forces() const int Ac_offset_1 = 19; const int eps_bar_offset_0 = 20; // volume-averaged infinitesimal strain tensor const int eps_bar_offset_1 = 21; - const int penalty_offset_ = 22; // contact penalty + const int penalty_offset_ = 22; // contact penalty const int deltamax_offset_ = 23; const int deltap_offset_0 = 24; const int deltap_offset_1 = 25; - // initialize particle history variables + // initialize particle history variables int tmp1, tmp2; int index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement int index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle double * Rinitial = atom->dvector[index_Ro]; double * Vgeo = atom->dvector[index_Vgeo]; double * Velas = atom->dvector[index_Velas]; @@ -527,7 +527,7 @@ double GranSubModNormalMDR::calculate_forces() double * dRnumerator = atom->dvector[index_dRnumerator]; double * dRdenominator = atom->dvector[index_dRdenominator]; double * Acon0 = atom->dvector[index_Acon0]; - double * Acon1 = atom->dvector[index_Acon1]; + double * Acon1 = atom->dvector[index_Acon1]; double * Atot = atom->dvector[index_Atot]; double * Atot_sum = atom->dvector[index_Atot_sum]; double * ddelta_bar = atom->dvector[index_ddelta_bar]; @@ -537,9 +537,9 @@ double GranSubModNormalMDR::calculate_forces() double * sigmazz = atom->dvector[index_sigmazz]; double * contacts = atom->dvector[index_contacts]; double * adhesive_length = atom->dvector[index_adhesive_length]; - - double * history = & gm->history[history_index]; // load in all history variables + + double * history = & gm->history[history_index]; // load in all history variables // Rigid flat placement scheme double * deltamax_offset = & history[deltamax_offset_]; @@ -552,19 +552,19 @@ double GranSubModNormalMDR::calculate_forces() if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; deltamax = *deltamax_offset; - for (int contactSide = 0; contactSide < 2; contactSide++) { + for (int contactSide = 0; contactSide < 2; contactSide++) { - double * delta_offset; + double * delta_offset; double * deltao_offset; - double * delta_MDR_offset; - double * delta_BULK_offset; - double * deltamax_MDR_offset; - double * Yflag_offset; - double * deltaY_offset; + double * delta_MDR_offset; + double * delta_BULK_offset; + double * deltamax_MDR_offset; + double * Yflag_offset; + double * deltaY_offset; double * cA_offset; - double * aAdh_offset; - double * Ac_offset; - double * eps_bar_offset; + double * aAdh_offset; + double * Ac_offset; + double * eps_bar_offset; double * penalty_offset; double * deltap_offset; @@ -631,7 +631,7 @@ double GranSubModNormalMDR::calculate_forces() gm->radi = radj_true; gm->radj = radi_true; } - + double delta_geo; double delta_geo_alt; double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); @@ -649,7 +649,7 @@ double GranSubModNormalMDR::calculate_forces() delta = delta_geo + (deltap1 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); //std::cout << "CS 1: " << gm->radi << ", " << gm->radj << ", gm->delta " << gm->delta << ", delta " << delta << ", deltamax " << deltamax << ", delta_geo " << delta_geo << ", delta_geo_alt " << delta_geo_alt << ", delta_geo/Ri " << delta_geo/gm->radi << ", delta_geo_alt/Rj " << delta_geo_alt/gm->radj << ", delta_geoOpt1 " << delta_geoOpt1 << ", delta_geoOpt2 " << delta_geoOpt2 << ", deltamax-delta " << (deltamax-gm->delta) << std::endl; - + delta_offset = & history[delta_offset_1]; deltao_offset = & history[deltao_offset_1]; delta_MDR_offset = & history[delta_MDR_offset_1]; @@ -678,8 +678,8 @@ double GranSubModNormalMDR::calculate_forces() const double Ro = Rinitial[i]; // initial radius const double R = gm->radi; // apparent radius - - // kinematics + + // kinematics const double ddelta = delta - *delta_offset; *delta_offset = delta; @@ -689,7 +689,7 @@ double GranSubModNormalMDR::calculate_forces() double ddelta_MDR; double ddelta_BULK; - if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components + if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components ddelta_MDR = std::min(ddelta-ddelta_bar[i], delta-*delta_MDR_offset); ddelta_BULK = ddelta_bar[i]; } else { // if false, no bulk response, full displacement increment goes to the MDR component @@ -712,7 +712,7 @@ double GranSubModNormalMDR::calculate_forces() *deltaY_offset = delta_MDR; *cA_offset = M_PI*(pow(*deltaY_offset,2.0) - *deltaY_offset*R); } - } + } //if (i_true == 167 && j_true == 204) { //std::cout << "i " << i << " | j " << j << " | delta_BULK: " << delta_BULK << " | delta_MDR " << delta_MDR << " | ddelta_BULK " << ddelta_BULK << " | ddelta_MDR " << ddelta_MDR << std::endl; @@ -725,25 +725,25 @@ double GranSubModNormalMDR::calculate_forces() double A; // height of elliptical indenter double B; // width of elliptical indenter double deltae1D; // transformed elastic displacement - double deltaR; // displacement correction + double deltaR; // displacement correction double amax; // maximum experienced contact radius const double cA = *cA_offset; // contact area intercept if ( *Yflag_offset == 0.0 ) { // elastic contact - A = 4.0*R; - B = 2.0*R; - deltae1D = delta_MDR; - (deltae1D > 0) ? amax = sqrt(deltae1D*R) : amax = 0.0; + A = 4.0*R; + B = 2.0*R; + deltae1D = delta_MDR; + (deltae1D > 0) ? amax = sqrt(deltae1D*R) : amax = 0.0; } else { // plastic contact - amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/M_PI); - A = 4.0*pY/Eeff*amax; - B = 2.0*amax; - const double deltae1Dmax = A/2.0; // maximum transformed elastic displacement + amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/M_PI); + A = 4.0*pY/Eeff*amax; + B = 2.0*amax; + const double deltae1Dmax = A/2.0; // maximum transformed elastic displacement const double Fmax = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1Dmax/A) - (1.0 - 2.0*deltae1Dmax/A)*sqrt(4.0*deltae1Dmax/A - 4.0*pow(deltae1Dmax,2.0)/pow(A,2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((M_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); - deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR)/(1 + deltaR/deltae1Dmax); // transformed elastic displacement - + deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((M_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); + deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR)/(1 + deltaR/deltae1Dmax); // transformed elastic displacement + // added for rigid flat placement *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); //std::cout << *deltap_offset << std::endl; @@ -755,7 +755,7 @@ double GranSubModNormalMDR::calculate_forces() double a_na; double a_fac = 0.99; (deltae1D >= 0.0) ? a_na = B*sqrt(A - deltae1D)*sqrt(deltae1D)/A : a_na = 0.0; - double aAdh = *aAdh_offset; + double aAdh = *aAdh_offset; if (aAdh > a_fac*amax) aAdh = a_fac*amax; //if (i_true == 4 && j_true == 52){ @@ -764,9 +764,9 @@ double GranSubModNormalMDR::calculate_forces() if ( gamma > 0.0 ) { // adhesive contact double g_aAdh; - + if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); if ( std::isnan(F_MDR) ) { std::cout << "F_MDR is NaN, case 1: no tensile springs" << std::endl; //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; @@ -775,7 +775,7 @@ double GranSubModNormalMDR::calculate_forces() } *aAdh_offset = a_fac*a_na; } else { - const double lmax = sqrt(2.0*M_PI*aAdh*gamma/Eeff); + const double lmax = sqrt(2.0*M_PI*aAdh*gamma/Eeff); g_aAdh = A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh,2.0)); const double acrit = (-((pow(B,2)*gamma*M_PI)/(pow(A,2)*Eeff)) + (pow(2,0.3333333333333333)*pow(B,4)*pow(gamma,2)*pow(M_PI,1.6666666666666667))/ (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(M_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - @@ -785,19 +785,19 @@ double GranSubModNormalMDR::calculate_forces() if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 //if (contactSide == 0) { - //std::cout << "Case 2 tensile springs not exceeding critical length, R " << R << "deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh" << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; + //std::cout << "Case 2 tensile springs not exceeding critical length, R " << R << "deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh" << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; //} - const double deltaeAdh = g_aAdh; + const double deltaeAdh = g_aAdh; const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; - F_MDR = F_na + F_Adhes; + F_MDR = F_na + F_Adhes; if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length" << std::endl; } else { // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 //if (contactSide == 0) { - //std::cout << "Case 3 tensile springs exceed critical length, R " << R << " deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh " << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; + //std::cout << "Case 3 tensile springs exceed critical length, R " << R << " deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh " << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; //} - + if ( aAdh < acrit ) { aAdh = 0.0; F_MDR = 0.0; @@ -807,31 +807,31 @@ double GranSubModNormalMDR::calculate_forces() const double error = 1e-10; const double error2 = 1e-16; double aAdh_tmp = aAdh; - double fa; + double fa; double fa2; double dfda; for (int lv1 = 0; lv1 < maxIterations; ++lv1) { fa = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); if (abs(fa) < error) { break; - } + } dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(M_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); aAdh_tmp = aAdh_tmp - fa/dfda; fa2 = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); if (abs(fa-fa2) < error2) { break; - } + } if (lv1 == maxIterations-1){ aAdh_tmp = 0.0; } } aAdh = aAdh_tmp; - - g_aAdh = A/2.0 - A/B*sqrt(pow(B,2.0)/4.0 - pow(aAdh,2.0)); - const double deltaeAdh = g_aAdh; + + g_aAdh = A/2.0 - A/B*sqrt(pow(B,2.0)/4.0 - pow(aAdh,2.0)); + const double deltaeAdh = g_aAdh; const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; - F_MDR = F_na + F_Adhes; + F_MDR = F_na + F_Adhes; if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 3: tensile springs exceed critical length" << std::endl; } *aAdh_offset = aAdh; @@ -839,13 +839,13 @@ double GranSubModNormalMDR::calculate_forces() } } else { // non-adhesive contact *aAdh_offset = a_na; - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); if ( std::isnan(F_MDR) ) { std::cout << "F_MDR is NaN, non-adhesive case" << std::endl; //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; std::cout << "i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << std::endl; std::exit(1); - } + } } //std::cout << gm->i << ", " << gm->j << ", aAdh_offset: " << *aAdh_offset << ", aAdh: " << aAdh << ", a_na: " << a_na << std::endl; @@ -860,8 +860,8 @@ double GranSubModNormalMDR::calculate_forces() //std::cout << gm->i << ", " << gm->j << ", " << gm->contact_type << ", " << *gm->xi[1] << ", " << *gm->xj[1] << std::endl; - // area related calculations - double Ac; + // area related calculations + double Ac; (*Yflag_offset == 0.0) ? Ac = M_PI*delta*R : Ac = M_PI*((2.0*delta*R - pow(delta,2.0)) + cA/M_PI); if (Ac < 0.0 ) Ac = 0.0; Atot_sum[i] += wij*(Ac - 2.0*M_PI*R*(deltamax_MDR + delta_BULK)); @@ -932,7 +932,7 @@ double GranSubModNormalMDR::calculate_forces() //int rank = 0; //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //std::cout << "Step: " << lmp->update->ntimestep << ", CS: " << contactSide << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", rank: " << rank << ", gm->delta: " << gm->delta << ", delta: " << delta << ", ddelta: " << ddelta << ", delta_bar: " << ddelta_bar[i] << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << std::endl; + //std::cout << "Step: " << lmp->update->ntimestep << ", CS: " << contactSide << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", rank: " << rank << ", gm->delta: " << gm->delta << ", delta: " << delta << ", ddelta: " << ddelta << ", delta_bar: " << ddelta_bar[i] << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << std::endl; //std::cout << gm->i << ", " << gm->j << ", " << Vgeo[i] << ", " << Acon0[i] << ", " << Acon1[i] << ", " << Ac << ", " << kappa << " || " << psi[i] << ", " << ddelta_bar[i] << ", " << ddelta << ", " << ddelta_MDR << ", " << ddelta_BULK << ", " << delta << ", " << delta_MDR << ", " << delta_BULK << ", " << F_MDR << ", " << F_BULK << ", " << R << " || " << deltae1D << ", " << A << ", " << B << std::endl; @@ -950,7 +950,7 @@ double GranSubModNormalMDR::calculate_forces() // radius update scheme quantity calculation Vcaps[i] += (M_PI/3.0)*pow(delta,2.0)*(3.0*R - delta); - + const double Fntmp = wij*(F_MDR + F_BULK); const double fx = Fntmp*gm->nx[0]; const double fy = Fntmp*gm->nx[1]; @@ -960,7 +960,7 @@ double GranSubModNormalMDR::calculate_forces() const double bz = -(Ro - deltao)*gm->nx[2]; const double eps_bar_contact = (1.0/(3*kappa*Velas[i]))*(fx*bx + fy*by + fz*bz); eps_bar[i] += eps_bar_contact; - + //double **x = atom->x; //const double xi = x[i_true][0]; //const double xj = x[j_true][0]; @@ -977,7 +977,7 @@ double GranSubModNormalMDR::calculate_forces() //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << " || " << Ro << ", " << R << std::endl; //} - + double desp_bar_contact = eps_bar_contact - *eps_bar_offset; // && desp_bar_contact < 0.0 if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0/3.0)*M_PI*pow(Ro,3.0); @@ -1020,7 +1020,7 @@ double GranSubModNormalMDR::calculate_forces() //} } - + gm->i = i_true; gm->j = j_true; gm->radi = radi_true; @@ -1044,7 +1044,7 @@ double GranSubModNormalMDR::calculate_forces() if (gm->contact_type != PAIR) { F = wij*F0*wallForceMagnifer; } else { - F = wij*(F0 + F1)/2.0; + F = wij*(F0 + F1)/2.0; } //std::cout << F << ", " << F0 << ", " << F1 << " | " << R0 << ", " << R1 << std::endl; @@ -1073,7 +1073,7 @@ double GranSubModNormalMDR::calculate_forces() //const double xi = x[gm->i][0]; //const double xj = x[gm->j][0]; //const double del = 20.0 - abs(xi-xj); - + //if (i_true == 146 && j_true == 152) { // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/rigid_flat_output.csv"); // std::stringstream rowDataStream; @@ -1133,21 +1133,21 @@ void GranSubModNormalMDR::set_fncrit() //std::cout << "F_MDR should be > 0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; //std::cout << gm->i << ", " << gm->j << " || " << delta << ", " << delta_MDR << ", " << deltamax_MDR << ", " << deltae1D << " || " << A << ", " << B << std::endl; -//std::cout << i_true << ", " << j_true << std::endl; +//std::cout << i_true << ", " << j_true << std::endl; //std::cout << history_index << ", " << history[0] << ", " << history[1] << ", " << history[2] << std::endl; // initialize all history variables - //double delta_offset; + //double delta_offset; //double deltao_offset; - //double delta_MDR_offset; - //double delta_BULK_offset; - //double deltamax_MDR_offset; - //double Yflag; - //double deltaY_offset; - //double Ac_offset; - //double aAdh_offset; - //double deltap_offset; - //double cA_offset; + //double delta_MDR_offset; + //double delta_BULK_offset; + //double deltamax_MDR_offset; + //double Yflag; + //double deltaY_offset; + //double Ac_offset; + //double aAdh_offset; + //double deltap_offset; + //double cA_offset; //double eps_bar_offset; - //double wall_contact_flag_offset; \ No newline at end of file + //double wall_contact_flag_offset; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 04d06c296f..230cba446b 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -504,7 +504,7 @@ void PairGranular::init_style() index_vq = atom->find_custom("viscous_heat",tmp1,tmp2); index_vt = atom->find_custom("viscous_temp",tmp1,tmp2); fix_flag = 1; - } + } */ if (model->normal_model->name == "mdr") { @@ -521,22 +521,22 @@ void PairGranular::init_style() index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume - index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity + index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR - index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} + index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} - index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area + index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THE INPUT SCRIPT - index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); // flag to check if history variables have been initialized + index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); // flag to check if history variables have been initialized index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation - index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation - index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation - index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle + index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation + index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation + index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle std::cout << "MDR history variables have been initialized 2" << ", " << index_Ro << std::endl; @@ -548,7 +548,7 @@ void PairGranular::init_style() modify->add_fix("fix_mdr_mean_surf_disp all mdr/mean/surf/disp"); fix_flag = 1; - } + } } // check for FixFreeze and set freeze_group_bit diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 16a97250b8..10b581968a 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -74,7 +74,7 @@ class PairGranular : public Pair { int index_Ro; int index_Vcaps; int index_Vgeo; - int index_Velas; + int index_Velas; int index_eps_bar; int index_dRnumerator; int index_dRdenominator; diff --git a/src/csv_writer.h b/src/csv_writer.h index 0a01604393..29bb44e419 100644 --- a/src/csv_writer.h +++ b/src/csv_writer.h @@ -22,4 +22,4 @@ public: private: std::string filename_; -}; \ No newline at end of file +}; diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/fix_mdr_mean_surf_disp.cpp index 4165299b05..cdc170f968 100644 --- a/src/fix_mdr_mean_surf_disp.cpp +++ b/src/fix_mdr_mean_surf_disp.cpp @@ -63,9 +63,9 @@ int FixMDRmeanSurfDisp::setmask() void FixMDRmeanSurfDisp::setup_pre_force(int /*vflag*/) { int tmp1, tmp2; - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - Acon0 = atom->dvector[index_Acon0]; + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + Acon0 = atom->dvector[index_Acon0]; ddelta_bar = atom->dvector[index_ddelta_bar]; pre_force(0); @@ -97,9 +97,9 @@ void FixMDRmeanSurfDisp::pre_force(int) FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); NeighList * list = pair->list; - + const int size_history = pair->get_size_history(); - + //std::cout << " " << std::endl; //std::cout << "New Step" << std::endl; @@ -135,14 +135,14 @@ void FixMDRmeanSurfDisp::pre_force(int) const double ytmp = x[i][1]; const double ztmp = x[i][2]; allhistory = firsthistory[i]; - double radi = radius[i]; + double radi = radius[i]; jlist = firstneigh[i]; jnum = numneigh[i]; for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; - double radj = radius[j]; + double radj = radius[j]; const double delx_ij = x[j][0] - xtmp; const double dely_ij = x[j][1] - ytmp; const double delz_ij = x[j][2] - ztmp; @@ -153,7 +153,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double deltan_ij = radsum_ij - r_ij; if (deltan_ij >= 0.0) { for (int kk = jj; kk < jnum; kk++) { - k = jlist[kk]; + k = jlist[kk]; k &= NEIGHMASK; ktype = type[k]; if (kk != jj) { @@ -175,7 +175,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double radsum_jk = radj + radk; const double deltan_jk = radsum_jk - r_jk; if (deltan_ik >= 0.0 && deltan_jk >= 0.0) { - + // pull ij history history_ij = &allhistory[size_history * jj]; double * pij = &history_ij[22]; // penalty for contact i and j @@ -186,7 +186,7 @@ void FixMDRmeanSurfDisp::pre_force(int) // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, so we need to manually search to figure out the owner // check if k is in the neighbor list of j - double * pjk = NULL; + double * pjk = NULL; int * const jklist = firstneigh[j]; const int jknum = numneigh[j]; for (int jk = 0; jk < jknum; jk++) { @@ -219,7 +219,7 @@ void FixMDRmeanSurfDisp::pre_force(int) //std::cout << "Print 198 pjk[0]: " << rank << ", " << pjk[0] << std::endl; break; } - } + } } //std::cout << "Print: " << __LINE__ << std::endl; @@ -234,8 +234,8 @@ void FixMDRmeanSurfDisp::pre_force(int) const double enx_kj = -delx_jk * rinv_jk; const double eny_kj = -dely_jk * rinv_jk; const double enz_kj = -delz_jk * rinv_jk; - const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); - pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); + pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); } else if (maxIndex == 1) { // the central particle is j const double enx_ji = -delx_ij * rinv_ij; const double eny_ji = -dely_ij * rinv_ij; @@ -243,7 +243,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double enx_jk = delx_jk * rinv_jk; const double eny_jk = dely_jk * rinv_jk; const double enz_jk = delz_jk * rinv_jk; - const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); + const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); } else { // the central particle is i if (j < atom->nlocal || k < atom->nlocal) { @@ -253,7 +253,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double enx_ik = delx_ik * rinv_ik; const double eny_ik = dely_ik * rinv_ik; const double enz_ik = delz_ik * rinv_ik; - const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); + const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); //std::cout << "Print: " << __LINE__ << std::endl; pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); //std::cout << "Print: " << __LINE__ << std::endl; @@ -264,7 +264,7 @@ void FixMDRmeanSurfDisp::pre_force(int) } } } - } + } } @@ -286,7 +286,7 @@ void FixMDRmeanSurfDisp::pre_force(int) double *radius = atom->radius; int nlocal = atom->nlocal; - + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -336,8 +336,8 @@ void FixMDRmeanSurfDisp::pre_force(int) //const double wij = std::max(1.0-pij,0.0); const double delta = model->radsum - sqrt(model->rsq); - const int delta_offset_0 = 0; // apparent overlap - const int delta_offset_1 = 1; + const int delta_offset_0 = 0; // apparent overlap + const int delta_offset_1 = 1; const int Ac_offset_0 = 18; // contact area const int Ac_offset_1 = 19; const int deltamax_offset_ = 23; @@ -347,7 +347,7 @@ void FixMDRmeanSurfDisp::pre_force(int) double deltamax = history[deltamax_offset_]; double deltap0 = history[deltap_offset_0]; double deltap1 = history[deltap_offset_1]; - + if (delta > deltamax) deltamax = delta; double delta0old = history[delta_offset_0]; @@ -511,13 +511,13 @@ void FixMDRmeanSurfDisp::pre_force(int) if (Acon0[i] != 0.0) { const double delta = model->radsum - model->r; const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; - const double ddelta = delta - delta_offset0; + const double ddelta = delta - delta_offset0; const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; // Multiply by 0.5 since displacement is shared equally between deformable particles. //std::cout << delta << ", " << delta_offset0 << " || " << Ac_offset0 << ", " << Acon0[i] << ", " << ddelta << ", " << ddelta_bar[i] << std::endl; } } - } + } } } @@ -536,4 +536,4 @@ void FixMDRmeanSurfDisp::pre_force(int) //std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; //std::cout << "Fix radius update setup has been entered !!!" << std::endl; -//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; \ No newline at end of file +//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; diff --git a/src/fix_mdr_mean_surf_disp.h b/src/fix_mdr_mean_surf_disp.h index be5be15907..daacb660e0 100644 --- a/src/fix_mdr_mean_surf_disp.h +++ b/src/fix_mdr_mean_surf_disp.h @@ -25,10 +25,10 @@ FixStyle(mdr/mean/surf/disp,FixMDRmeanSurfDisp); namespace LAMMPS_NS { class FixMDRmeanSurfDisp : public Fix { - public: - double * Acon0; + public: + double * Acon0; double * ddelta_bar; - + FixMDRmeanSurfDisp(class LAMMPS *, int, char **); int setmask() override; void setup_pre_force(int) override; diff --git a/src/fix_mdr_radius_update.cpp b/src/fix_mdr_radius_update.cpp index 010fad64d5..3f226fb87a 100644 --- a/src/fix_mdr_radius_update.cpp +++ b/src/fix_mdr_radius_update.cpp @@ -35,7 +35,7 @@ #include "gran_sub_mod_normal.h" #include "update.h" #include "comm.h" -#include +#include #include using namespace LAMMPS_NS; @@ -69,19 +69,19 @@ void FixMDRradiusUpdate::setup_pre_force(int /*vflag*/) int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); Ro = atom->dvector[index_Ro]; Vgeo = atom->dvector[index_Vgeo]; Velas = atom->dvector[index_Velas]; @@ -89,9 +89,9 @@ void FixMDRradiusUpdate::setup_pre_force(int /*vflag*/) eps_bar = atom->dvector[index_eps_bar]; dRnumerator = atom->dvector[index_dRnumerator]; dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; + Acon0 = atom->dvector[index_Acon0]; Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; + Atot = atom->dvector[index_Atot]; Atot_sum = atom->dvector[index_Atot_sum]; ddelta_bar = atom->dvector[index_ddelta_bar]; psi = atom->dvector[index_psi]; @@ -116,19 +116,19 @@ void FixMDRradiusUpdate::setup(int /*vflag*/) int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); Ro = atom->dvector[index_Ro]; Vgeo = atom->dvector[index_Vgeo]; Velas = atom->dvector[index_Velas]; @@ -136,9 +136,9 @@ void FixMDRradiusUpdate::setup(int /*vflag*/) eps_bar = atom->dvector[index_eps_bar]; dRnumerator = atom->dvector[index_dRnumerator]; dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; + Acon0 = atom->dvector[index_Acon0]; Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; + Atot = atom->dvector[index_Atot]; Atot_sum = atom->dvector[index_Atot_sum]; ddelta_bar = atom->dvector[index_ddelta_bar]; psi = atom->dvector[index_psi]; @@ -170,20 +170,20 @@ void FixMDRradiusUpdate::pre_force(int) //std::cout << "Preforce was called radius update" << std::endl; - // assign correct value to initially non-zero MDR particle history variables + // assign correct value to initially non-zero MDR particle history variables //int tmp1, tmp2; //int index_Ro = atom->find_custom("Ro",tmp1,tmp2); //int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); //int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - //int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + //int index_Atot = atom->find_custom("Atot",tmp1,tmp2); //int index_psi = atom->find_custom("psi",tmp1,tmp2); //int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - //int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - //int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - //int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - //int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - //int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - //int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + //int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + //int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + //int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + //int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + //int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + //int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); //double * Ro = atom->dvector[index_Ro]; //double * Vgeo = atom->dvector[index_Vgeo]; //double * Velas = atom->dvector[index_Velas]; @@ -196,13 +196,13 @@ void FixMDRradiusUpdate::pre_force(int) //double * history_setup_flag = atom->dvector[index_history_setup_flag]; //double * contacts = atom->dvector[index_contacts]; //double * adhesive_length = atom->dvector[index_adhesive_length]; - + double *radius = atom->radius; int nlocal = atom->nlocal; //std::cout << "ntotal " << ntotal << ", nlocal " << atom->nlocal << ", nghost " << atom->nghost << std::endl; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (history_setup_flag[i] < 1e-16) { Ro[i] = radius[i]; Vgeo[i] = 4.0/3.0*M_PI*pow(Ro[i],3.0); @@ -232,7 +232,7 @@ int FixMDRradiusUpdate::pack_forward_comm(int n, int *list, double *buf, int /*p buf[m++] = Vgeo[j]; // 2 buf[m++] = Velas[j]; // 3 buf[m++] = Vcaps[j]; // 4 - buf[m++] = eps_bar[j]; // 5 + buf[m++] = eps_bar[j]; // 5 buf[m++] = dRnumerator[j]; // 6 buf[m++] = dRdenominator[j]; // 7 buf[m++] = Acon0[j]; // 8 @@ -261,7 +261,7 @@ void FixMDRradiusUpdate::unpack_forward_comm(int n, int first, double *buf) Vgeo[i] = buf[m++]; // 2 Velas[i] = buf[m++]; // 3 Vcaps[i] = buf[m++]; // 4 - eps_bar[i] = buf[m++]; // 5 + eps_bar[i] = buf[m++]; // 5 dRnumerator[i] = buf[m++]; // 6 dRdenominator[i] = buf[m++]; // 7 Acon0[i] = buf[m++]; // 8 @@ -282,7 +282,7 @@ void FixMDRradiusUpdate::unpack_forward_comm(int n, int first, double *buf) void FixMDRradiusUpdate::end_of_step() { - + //comm->forward_comm(this); //std::cout << "end_of_step() was called radius update" << std::endl; @@ -293,13 +293,13 @@ void FixMDRradiusUpdate::end_of_step() int nlocal = atom->nlocal; double sigmaxx_sum = 0.0; double sigmayy_sum = 0.0; - double sigmazz_sum = 0.0; + double sigmazz_sum = 0.0; double Vparticles = 0.0; //std::cout << "New step" << std::endl; for (int i = 0; i < nlocal; i++) { - + const double R = radius[i]; Atot[i] = 4.0*M_PI*pow(R,2.0) + Atot_sum[i]; @@ -316,7 +316,7 @@ void FixMDRradiusUpdate::end_of_step() //} const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*M_PI*pow(R,2.0)),0.0); - if (psi_b[i] < psi[i]) { + if (psi_b[i] < psi[i]) { if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; //radius[i] += dR; } @@ -327,10 +327,10 @@ void FixMDRradiusUpdate::end_of_step() //if (atom->tag[i] == 9){ // std::cout << i << ", radius: " << radius[i] << ", dR: " << dR << ", dRnum: " << dRnumerator[i] << ", dRdenom " << dRdenominator[i] << ", dRdem_full " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; //} - - + + //std::cout << i << ", " << radius[i] << " | " << psi_b[i] << ", " << psi[i] << " | " << Acon1[i] << ", " << Atot[i] << std::endl; - + Velas[i] = Vo*(1.0 + eps_bar[i]); Vcaps[i] = 0.0; @@ -339,7 +339,7 @@ void FixMDRradiusUpdate::end_of_step() dRdenominator[i] = 0.0; Acon0[i] = Acon1[i]; Acon1[i] = 0.0; - //std::cout << "Acon reset: " << Acon0[i] << ", " << Acon1[i] << std::endl; + //std::cout << "Acon reset: " << Acon0[i] << ", " << Acon1[i] << std::endl; Atot_sum[i] = 0.0; ddelta_bar[i] = 0.0; //adhesive_length[i] = adhesive_length[i]/contacts[i]; // convert adhesive length to average aAdh for each particle @@ -381,4 +381,4 @@ void FixMDRradiusUpdate::end_of_step() //std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; //std::cout << "Fix radius update setup has been entered !!!" << std::endl; -//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; \ No newline at end of file +//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; diff --git a/src/fix_mdr_radius_update.h b/src/fix_mdr_radius_update.h index e53366c25e..f431c0d13d 100644 --- a/src/fix_mdr_radius_update.h +++ b/src/fix_mdr_radius_update.h @@ -31,7 +31,7 @@ class FixMDRradiusUpdate : public Fix { double * Velas; double * Vcaps; double * eps_bar; - double * dRnumerator; + double * dRnumerator; double * dRdenominator; double * Acon0; double * Acon1; @@ -43,10 +43,10 @@ class FixMDRradiusUpdate : public Fix { double * sigmaxx; double * sigmayy; double * sigmazz; - double * history_setup_flag; + double * history_setup_flag; double * contacts; double * adhesive_length; - + FixMDRradiusUpdate(class LAMMPS *, int, char **); int setmask() override; void setup(int) override; diff --git a/src/variable.cpp b/src/variable.cpp index 350d6a7141..b581e4ce0d 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -3661,7 +3661,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree strcmp(word,"logfreq") != 0 && strcmp(word,"logfreq2") != 0 && strcmp(word,"logfreq3") != 0 && strcmp(word,"stride") != 0 && strcmp(word,"stride2") != 0 && strcmp(word,"vdisplace") != 0 && - strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0 && strcmp(word,"sign") != 0) + strcmp(word,"swiggle") != 0 && strcmp(word,"cwiggle") != 0 && strcmp(word,"sign") != 0) return 0; // parse contents for comma-separated args From 64c06e9673b60a349aa0e146dd31e081089b698a Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sun, 15 Dec 2024 11:53:48 -0800 Subject: [PATCH 03/74] revert verlet.cpp change --- src/variable.cpp | 2 +- src/verlet.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index b581e4ce0d..f20c78adc2 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -3643,7 +3643,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow) atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),ternary(), ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z), logfreq3(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y), - swiggle(x,y,z),cwiggle(x,y,z) + swiggle(x,y,z),cwiggle(x,y,z),sign(x) ------------------------------------------------------------------------- */ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **treestack, diff --git a/src/verlet.cpp b/src/verlet.cpp index d72383bf4a..0222a0d2a0 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -282,7 +282,7 @@ void Verlet::run(int n) } timer->stamp(); comm->exchange(); - //if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); comm->borders(); if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); timer->stamp(Timer::COMM); From 5d865598ede9d648db9646315bd927e438110992 Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sun, 15 Dec 2024 11:56:58 -0800 Subject: [PATCH 04/74] Fix data file path for large avicel sim --- examples/granular/in.avicelTableting20000 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/granular/in.avicelTableting20000 b/examples/granular/in.avicelTableting20000 index 51e6dd5699..68b58024a0 100644 --- a/examples/granular/in.avicelTableting20000 +++ b/examples/granular/in.avicelTableting20000 @@ -13,7 +13,7 @@ processors 2 2 1 ######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### boundary f f f -read_data spheres.data +read_data spheres20000.data ######################################### ADD DIE AND ATOM PARAMETERIZATION ############################################## From 7922c923e285928273c54c4469fa7377253baf96 Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sun, 15 Dec 2024 12:25:53 -0800 Subject: [PATCH 05/74] Use MY_PI from math_const.h (for Windows) --- src/GRANULAR/gran_sub_mod_normal.cpp | 42 ++++++++++++++-------------- src/fix_mdr_mean_surf_disp.cpp | 10 ++++--- src/fix_mdr_radius_update.cpp | 22 ++++++++------- 3 files changed, 39 insertions(+), 35 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 3521f0be72..169756b41f 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -706,11 +706,11 @@ double GranSubModNormalMDR::calculate_forces() const double pY = Y*(1.75*exp(-4.4*deltamax_MDR/R) + 1.0); // Set value of average pressure along yield surface if ( *Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR ) { - const double phertz = 4*Eeff*sqrt(delta_MDR)/(3*M_PI*sqrt(R)); + const double phertz = 4*Eeff*sqrt(delta_MDR)/(3*MY_PI*sqrt(R)); if ( phertz > pY ) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; - *cA_offset = M_PI*(pow(*deltaY_offset,2.0) - *deltaY_offset*R); + *cA_offset = MY_PI*(pow(*deltaY_offset,2.0) - *deltaY_offset*R); } } @@ -735,13 +735,13 @@ double GranSubModNormalMDR::calculate_forces() deltae1D = delta_MDR; (deltae1D > 0) ? amax = sqrt(deltae1D*R) : amax = 0.0; } else { // plastic contact - amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/M_PI); + amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/MY_PI); A = 4.0*pY/Eeff*amax; B = 2.0*amax; const double deltae1Dmax = A/2.0; // maximum transformed elastic displacement const double Fmax = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1Dmax/A) - (1.0 - 2.0*deltae1Dmax/A)*sqrt(4.0*deltae1Dmax/A - 4.0*pow(deltae1Dmax,2.0)/pow(A,2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((M_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); + deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((MY_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR)/(1 + deltaR/deltae1Dmax); // transformed elastic displacement // added for rigid flat placement @@ -750,7 +750,7 @@ double GranSubModNormalMDR::calculate_forces() } //std::cout << psi_b << ", " << psi[i] << ", " << A << ", " << B << ", " << pY << ", " << amax << " || " << deltao << ", " << delta << ", " << ddelta << ", " << *delta_offset << ", " << ddelta_bar[i] << " || " << delta_MDR << ", " << ddelta_MDR << ", " << *delta_MDR_offset << ", " << deltamax_MDR << " || " << delta_BULK << ", " << ddelta_BULK << ", " << *delta_BULK_offset << " || " << R << std::endl; - //std::cout << i << ", " << j << ", " << A << ", " << B << " || " << deltao << ", " << delta << ", " << ddelta << ", " << R << ", " << M_PI*pow(amax,2.0) << std::endl; + //std::cout << i << ", " << j << ", " << A << ", " << B << " || " << deltao << ", " << delta << ", " << ddelta << ", " << R << ", " << MY_PI*pow(amax,2.0) << std::endl; double a_na; double a_fac = 0.99; @@ -775,12 +775,12 @@ double GranSubModNormalMDR::calculate_forces() } *aAdh_offset = a_fac*a_na; } else { - const double lmax = sqrt(2.0*M_PI*aAdh*gamma/Eeff); + const double lmax = sqrt(2.0*MY_PI*aAdh*gamma/Eeff); g_aAdh = A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh,2.0)); - const double acrit = (-((pow(B,2)*gamma*M_PI)/(pow(A,2)*Eeff)) + (pow(2,0.3333333333333333)*pow(B,4)*pow(gamma,2)*pow(M_PI,1.6666666666666667))/ - (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(M_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(M_PI,2)))/pow(Eeff,2),0.3333333333333333)) + (pow(M_PI/2.,0.3333333333333333)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - - (2*pow(B,6)*pow(gamma,3)*pow(M_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(M_PI,2)))/ + const double acrit = (-((pow(B,2)*gamma*MY_PI)/(pow(A,2)*Eeff)) + (pow(2,0.3333333333333333)*pow(B,4)*pow(gamma,2)*pow(MY_PI,1.6666666666666667))/ + (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - + 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/pow(Eeff,2),0.3333333333333333)) + (pow(MY_PI/2.,0.3333333333333333)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - + (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/ pow(Eeff,2),0.3333333333333333))/pow(A,2))/6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 @@ -811,13 +811,13 @@ double GranSubModNormalMDR::calculate_forces() double fa2; double dfda; for (int lv1 = 0; lv1 < maxIterations; ++lv1) { - fa = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + fa = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); if (abs(fa) < error) { break; } - dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(M_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); + dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(MY_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); aAdh_tmp = aAdh_tmp - fa/dfda; - fa2 = deltae1D + sqrt(2.0*M_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + fa2 = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); if (abs(fa-fa2) < error2) { break; } @@ -862,9 +862,9 @@ double GranSubModNormalMDR::calculate_forces() // area related calculations double Ac; - (*Yflag_offset == 0.0) ? Ac = M_PI*delta*R : Ac = M_PI*((2.0*delta*R - pow(delta,2.0)) + cA/M_PI); + (*Yflag_offset == 0.0) ? Ac = MY_PI*delta*R : Ac = MY_PI*((2.0*delta*R - pow(delta,2.0)) + cA/MY_PI); if (Ac < 0.0 ) Ac = 0.0; - Atot_sum[i] += wij*(Ac - 2.0*M_PI*R*(deltamax_MDR + delta_BULK)); + Atot_sum[i] += wij*(Ac - 2.0*MY_PI*R*(deltamax_MDR + delta_BULK)); Acon1[i] += wij*Ac; // bulk force calculation @@ -949,7 +949,7 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij*Ac; // radius update scheme quantity calculation - Vcaps[i] += (M_PI/3.0)*pow(delta,2.0)*(3.0*R - delta); + Vcaps[i] += (MY_PI/3.0)*pow(delta,2.0)*(3.0*R - delta); const double Fntmp = wij*(F_MDR + F_BULK); const double fx = Fntmp*gm->nx[0]; @@ -973,16 +973,16 @@ double GranSubModNormalMDR::calculate_forces() //} //if () { - // std::cout << j << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) - wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) << ", " << wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << std::endl; + // std::cout << j << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) << ", " << wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << std::endl; //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << " || " << Ro << ", " << R << std::endl; //} double desp_bar_contact = eps_bar_contact - *eps_bar_offset; // && desp_bar_contact < 0.0 if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ - const double Vo = (4.0/3.0)*M_PI*pow(Ro,3.0); - dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*M_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); - dRdenominator[i] += wij*2.0*M_PI*R*(deltao + R - Ro); + const double Vo = (4.0/3.0)*MY_PI*pow(Ro,3.0); + dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); + dRdenominator[i] += wij*2.0*MY_PI*R*(deltao + R - Ro); //if ( (atom->tag[i] == 9) ) { // std::cout << "CT: " << gm->contact_type << ", " << PAIR << "i_tag: " << atom->tag[i] << ", j_tag: " << atom->tag[j] << ", deltae1D: " << deltae1D << ", R: " << R << ", Ro: " << Ro << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", deltao: " << deltao << ", ddeltao: " << ddeltao << ", desp_bar: " << eps_bar_contact - *eps_bar_offset << std::endl; @@ -1061,7 +1061,7 @@ double GranSubModNormalMDR::calculate_forces() Reff = gm->radi; } const double kn = Eeff*Reff; - const double beta = -log(CoR)/sqrt(pow(log(CoR),2.0) + M_PI*M_PI); + const double beta = -log(CoR)/sqrt(pow(log(CoR),2.0) + MY_PI*MY_PI); const double damp_prefactor = beta*sqrt(gm->meff*kn); const double F_DAMP = -damp_prefactor*(gm->vnnr); diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/fix_mdr_mean_surf_disp.cpp index cdc170f968..91804e51fb 100644 --- a/src/fix_mdr_mean_surf_disp.cpp +++ b/src/fix_mdr_mean_surf_disp.cpp @@ -24,6 +24,7 @@ #include "error.h" #include "force.h" #include "input.h" +#include "math_const.h" #include "memory.h" #include "modify.h" #include "variable.h" @@ -42,6 +43,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace Granular_NS; +using MathConst::MY_PI; /* ---------------------------------------------------------------------- */ @@ -235,7 +237,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double eny_kj = -dely_jk * rinv_jk; const double enz_kj = -delz_jk * rinv_jk; const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); - pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); } else if (maxIndex == 1) { // the central particle is j const double enx_ji = -delx_ij * rinv_ij; const double eny_ji = -dely_ij * rinv_ij; @@ -244,7 +246,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double eny_jk = dely_jk * rinv_jk; const double enz_jk = delz_jk * rinv_jk; const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); - pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); } else { // the central particle is i if (j < atom->nlocal || k < atom->nlocal) { const double enx_ij = delx_ij * rinv_ij; @@ -255,7 +257,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double enz_ik = delz_ik * rinv_ik; const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); //std::cout << "Print: " << __LINE__ << std::endl; - pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/M_PI - 1.0/2.0)) ); + pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); //std::cout << "Print: " << __LINE__ << std::endl; } } @@ -534,6 +536,6 @@ void FixMDRmeanSurfDisp::pre_force(int) } -//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; +//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; //std::cout << "Fix radius update setup has been entered !!!" << std::endl; //std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; diff --git a/src/fix_mdr_radius_update.cpp b/src/fix_mdr_radius_update.cpp index 3f226fb87a..36ada70f55 100644 --- a/src/fix_mdr_radius_update.cpp +++ b/src/fix_mdr_radius_update.cpp @@ -24,10 +24,10 @@ #include "error.h" #include "force.h" #include "input.h" +#include "math_const.h" #include "memory.h" #include "modify.h" #include "variable.h" -#include #include "csv_writer.h" #include "granular_model.h" #include "pair_granular.h" @@ -35,12 +35,14 @@ #include "gran_sub_mod_normal.h" #include "update.h" #include "comm.h" +#include #include #include using namespace LAMMPS_NS; using namespace Granular_NS; using namespace FixConst; +using MathConst::MY_PI; /* ---------------------------------------------------------------------- */ @@ -205,9 +207,9 @@ void FixMDRradiusUpdate::pre_force(int) for (int i = 0; i < nlocal; i++) { if (history_setup_flag[i] < 1e-16) { Ro[i] = radius[i]; - Vgeo[i] = 4.0/3.0*M_PI*pow(Ro[i],3.0); - Velas[i] = 4.0/3.0*M_PI*pow(Ro[i],3.0); - Atot[i] = 4.0*M_PI*pow(Ro[i],2.0); + Vgeo[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + Velas[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + Atot[i] = 4.0*MY_PI*pow(Ro[i],2.0); psi[i] = 1.0; psi_b[i] = norm_model->psi_b; history_setup_flag[i] = 1.0; @@ -301,10 +303,10 @@ void FixMDRradiusUpdate::end_of_step() for (int i = 0; i < nlocal; i++) { const double R = radius[i]; - Atot[i] = 4.0*M_PI*pow(R,2.0) + Atot_sum[i]; + Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; - const double Vo = 4.0/3.0*M_PI*pow(Ro[i],3.0); - const double Vgeoi = 4.0/3.0*M_PI*pow(R,3.0) - Vcaps[i]; + const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; Vgeo[i] = std::min(Vgeoi,Vo); //(Vgeoi < Vo) ? Vgeo[i] = Vgeoi : Vgeo[i] = Vo; @@ -315,7 +317,7 @@ void FixMDRradiusUpdate::end_of_step() // std::cout << "psi is: " << psi[i] << std::endl; //} - const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*M_PI*pow(R,2.0)),0.0); + const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); if (psi_b[i] < psi[i]) { if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; //radius[i] += dR; @@ -325,7 +327,7 @@ void FixMDRradiusUpdate::end_of_step() // std::cout << "big dR change" << std::endl; //} //if (atom->tag[i] == 9){ - // std::cout << i << ", radius: " << radius[i] << ", dR: " << dR << ", dRnum: " << dRnumerator[i] << ", dRdenom " << dRdenominator[i] << ", dRdem_full " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; + // std::cout << i << ", radius: " << radius[i] << ", dR: " << dR << ", dRnum: " << dRnumerator[i] << ", dRdenom " << dRdenominator[i] << ", dRdem_full " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; //} @@ -379,6 +381,6 @@ void FixMDRradiusUpdate::end_of_step() comm->forward_comm(this); } -//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*M_PI*pow(R,2.0) << std::endl; +//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; //std::cout << "Fix radius update setup has been entered !!!" << std::endl; //std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; From 97f19d9d54a8e2b6b65a3ed45414c9e40257e0ad Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sun, 15 Dec 2024 17:19:16 -0800 Subject: [PATCH 06/74] revert fix_ave_chunk changes --- src/fix_ave_chunk.cpp | 4 ---- src/fix_ave_chunk.h | 2 +- 2 files changed, 1 insertion(+), 5 deletions(-) diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 8757363933..6a3c2e2032 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -431,8 +431,6 @@ FixAveChunk::~FixAveChunk() /* ---------------------------------------------------------------------- */ -// FOR MDR - int FixAveChunk::setmask() { int mask = 0; @@ -501,8 +499,6 @@ void FixAveChunk::setup(int /*vflag*/) /* ---------------------------------------------------------------------- */ -// FOR MDR, DO WHATEVER YOUR FIX NEEDS TO DO. - void FixAveChunk::end_of_step() { int i,j,m,index; diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index a25ade9654..0919a17acf 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -31,7 +31,7 @@ class FixAveChunk : public Fix { int setmask() override; void init() override; void setup(int) override; - void end_of_step() override; // FOR MDR + void end_of_step() override; double compute_array(int, int) override; double memory_usage() override; From a7ba185a4ce3f78d4d2bd929d38fd09c5c096adf Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 17 Dec 2024 11:18:26 -0500 Subject: [PATCH 07/74] cleaned up comments --- .../granular/in.mpfem.triaxial12particles | 2 +- .../granular/{spheres.data => spheres12.data} | 0 examples/granular/spheresSTLgeneration.data | 21 -- src/GRANULAR/fix_wall_gran.cpp | 1 - src/GRANULAR/fix_wall_gran.h | 4 +- src/GRANULAR/fix_wall_gran_region.cpp | 7 +- src/GRANULAR/fix_wall_gran_region.h | 16 +- src/GRANULAR/gran_sub_mod_normal.cpp | 288 ++---------------- src/GRANULAR/gran_sub_mod_rolling.cpp | 3 - src/GRANULAR/granular_model.cpp | 6 +- src/GRANULAR/pair_granular.cpp | 28 +- src/GRANULAR/pair_granular.h | 1 - src/SRD/fix_srd.cpp | 18 +- src/csv_writer.h | 25 -- src/fix_mdr_mean_surf_disp.cpp | 81 +---- src/fix_mdr_radius_update.cpp | 107 ------- 16 files changed, 56 insertions(+), 552 deletions(-) rename examples/granular/{spheres.data => spheres12.data} (100%) delete mode 100644 examples/granular/spheresSTLgeneration.data delete mode 100644 src/csv_writer.h diff --git a/examples/granular/in.mpfem.triaxial12particles b/examples/granular/in.mpfem.triaxial12particles index 8c417086bc..98b5621c1f 100644 --- a/examples/granular/in.mpfem.triaxial12particles +++ b/examples/granular/in.mpfem.triaxial12particles @@ -12,7 +12,7 @@ timestep 1e-6 ######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### boundary f f f -read_data spheres.data +read_data spheres12.data fix integr all nve/sphere ########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### diff --git a/examples/granular/spheres.data b/examples/granular/spheres12.data similarity index 100% rename from examples/granular/spheres.data rename to examples/granular/spheres12.data diff --git a/examples/granular/spheresSTLgeneration.data b/examples/granular/spheresSTLgeneration.data deleted file mode 100644 index 960c7d357b..0000000000 --- a/examples/granular/spheresSTLgeneration.data +++ /dev/null @@ -1,21 +0,0 @@ -#LAMMPS data file created by matlab. -10 atoms - -1 atom types - --0.005000 0.005000 xlo xhi --0.005000 0.005000 ylo yhi --0.001000 0.020000 zlo zhi - -Atoms - -1 1 0.000249 1560.000000 0.000469 -0.000120 0.008380 -2 1 0.000260 1560.000000 -0.001811 0.000425 0.004090 -3 1 0.000225 1560.000000 -0.001371 0.000426 0.002952 -4 1 0.000252 1560.000000 0.000928 -0.000089 0.004118 -5 1 0.000210 1560.000000 0.000208 0.000384 0.000842 -6 1 0.000218 1560.000000 -0.002456 -0.000587 0.003834 -7 1 0.000201 1560.000000 -0.000278 0.003459 0.003445 -8 1 0.000231 1560.000000 -0.002123 0.003188 0.004799 -9 1 0.000268 1560.000000 -0.000338 -0.001557 0.007382 -10 1 0.000244 1560.000000 0.002537 0.002151 0.005999 diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 41db281568..3336a8a4d7 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -496,7 +496,6 @@ void FixWallGran::post_force(int /*vflag*/) model->dx[2] = dz; model->radi = radius[i]; model->radj = rwall; - if (model->beyond_contact) model->touch = history_one[i][0]; touchflag = model->check_contact(); diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 16b1b228ab..e62ab4e38e 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -51,8 +51,8 @@ class FixWallGran : public Fix { void reset_dt() override; // for granular model choices - class Granular_NS::GranularModel *model; // MOVED HERE FROM PROTECTED FOR MDR MODEL - void clear_stored_contacts(); // MOVED HERE FROM PROTECTED FOR MDR MODEL + class Granular_NS::GranularModel *model; + void clear_stored_contacts(); protected: int wallstyle, wiggle, wshear, axis; diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index ba8cd467ec..cc1ac3e04b 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -29,7 +29,6 @@ #include "region.h" #include "update.h" #include "variable.h" -#include using namespace LAMMPS_NS; using namespace Granular_NS; @@ -130,8 +129,6 @@ void FixWallGranRegion::post_force(int /*vflag*/) if (update->setupflag) history_update = 0; model->history_update = history_update; - //std::cout << (uint64_t)this << ", " << (uint64_t)model << std::endl; - // if just reneighbored: // update rigid body masses for owned atoms if using FixRigid // body[i] = which body atom I is in, -1 if none @@ -231,8 +228,8 @@ void FixWallGranRegion::post_force(int /*vflag*/) model->radi = radius[i]; model->radj = region->contact[ic].radius; model->r = region->contact[ic].r; - model->i = i; // Added for MDR - model->j = ic; // Added for MDR + model->i = i; + model->j = ic; if (model->beyond_contact) model->touch = history_many[i][c2r[ic]][0]; diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 6f9866d8ae..50cd3236b5 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -44,13 +44,13 @@ class FixWallGranRegion : public FixWallGran { int size_restart(int) override; int maxsize_restart() override; - class Region *region; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - void update_contacts(int, int); // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - int *ncontact; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - int **walls; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - int *c2r; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - double ***history_many; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL - int tmax; // MOVED FROM PRIVATE TO PUBLIC FOR MDR MODEL + class Region *region; + void update_contacts(int, int); + int tmax; // max # of region walls one particle can touch + int *ncontact; // # of shear contacts per particle + int **walls; // which wall each contact is with + double ***history_many; // history per particle per contact + int *c2r; // contact to region mapping private: @@ -59,8 +59,6 @@ class FixWallGranRegion : public FixWallGran { // shear history for multiple contacts per particle - - // c2r[i] = index of Ith contact in // region-contact[] list of contacts int motion_resetflag; // used by restart to indicate that region diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 169756b41f..36bbd18982 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -17,11 +17,10 @@ #include "granular_model.h" #include "math_const.h" #include "atom.h" -#include "csv_writer.h" #include "update.h" +#include "citeme.h" #include -#include #include #include @@ -38,6 +37,17 @@ static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) static constexpr double FOURTHIRDS = (4.0 / 3.0); // 4/3 static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) +static const char cite_mdr[] = + "MDR contact model command: \n\n" + "@Article\n" + " author = \n" + " title = \n" + " journal = ,\n" + " year = ,\n" + " volume = ,\n" + " pages = \n" + "}\n\n"; + /* ---------------------------------------------------------------------- Default normal model ------------------------------------------------------------------------- */ @@ -399,6 +409,8 @@ void GranSubModNormalJKR::set_fncrit() GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) { + if (lmp->citeme) lmp->citeme->add(cite_mdr); + num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution contact_radius_flag = 1; size_history = 26; @@ -441,14 +453,15 @@ double GranSubModNormalMDR::calculate_forces() // The MDR contact model was developed by imagining individual particles being // squished between a number of rigid flats (references below). To allow // for many interacting particles, we extend the idea of isolated particles surrounded - // by rigid flats. In particular, we imagine placing rigid flats at the overlap - // midpoints between particles. The force is calculated seperately on both sides + // by rigid flats. In particular, we imagine placing rigid flats at the overlaps + // between particles. The force is calculated seperately on both sides // of the contact assuming interaction with a rigid flat. The two forces are then // averaged on either side of the contact to determine the final force. If the // contact is between a particle and wall then only one force evaluation is required. // // Zunker and Kamrin, 2024, Part I: https://doi.org/10.1016/j.jmps.2023.105492 // Zunker and Kamrin, 2024, Part II: https://doi.org/10.1016/j.jmps.2023.105493 + // Zunker, Dunatunga, Thakur, Tang, and Kamrin, 2025: const int itag_true = atom->tag[gm->i]; // true i particle tag const int jtag_true = atom->tag[gm->j]; // true j particle tag @@ -457,19 +470,15 @@ double GranSubModNormalMDR::calculate_forces() const double radi_true = gm->radi; // true i particle initial radius const double radj_true = gm->radj; // true j particle initial radius - F = 0.0; // average force - double F0 = 0.0; // force on contact side 0 - double F1 = 0.0; // force on contact side 1 + F = 0.0; // average force + double F0 = 0.0; // force on contact side 0 + double F1 = 0.0; // force on contact side 1 double R0 = 0.0; double R1 = 0.0; int i0 = 0; int i1 = 0; double delta = gm->delta; // apparent overlap - //if (gm->contact_type == PAIR) delta = gm->delta/2.0; // half displacement to imagine interaction with rigid flat - //std::cout << "Normal force is called for: " << i_true << ", " << j_true << std::endl; - //std::cout << "Contact model has been entered " << gm->contact_type << ", " << PAIR << ", " << WALL << ", " << WALLREGION << ", " << gm->itype << ", " << gm->jtype << ", " << gm->delta << std::endl; - // initialize indexing in history array of different constact history variables const int delta_offset_0 = 0; // apparent overlap const int delta_offset_1 = 1; @@ -538,7 +547,6 @@ double GranSubModNormalMDR::calculate_forces() double * contacts = atom->dvector[index_contacts]; double * adhesive_length = atom->dvector[index_adhesive_length]; - double * history = & gm->history[history_index]; // load in all history variables // Rigid flat placement scheme @@ -604,7 +612,6 @@ double GranSubModNormalMDR::calculate_forces() double deltap = deltap0 + deltap1; delta = delta_geo + (deltap0 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); - //std::cout << "CS 0: " << gm->radi << ", " << gm->radj << ", gm->delta " << gm->delta << ", delta " << delta << ", deltamax " << deltamax << ", delta_geo " << delta_geo << ", delta_geo_alt " << delta_geo_alt << ", delta_geo/Ri " << delta_geo/gm->radi << ", delta_geo_alt/Rj " << delta_geo_alt/gm->radj << ", delta_geoOpt1 " << delta_geoOpt1 << ", delta_geoOpt2 " << delta_geoOpt2 << ", deltamax-delta " << (deltamax-gm->delta) << std::endl; } delta_offset = & history[delta_offset_0]; deltao_offset = & history[deltao_offset_0]; @@ -648,8 +655,6 @@ double GranSubModNormalMDR::calculate_forces() double deltap = deltap0 + deltap1; delta = delta_geo + (deltap1 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); - //std::cout << "CS 1: " << gm->radi << ", " << gm->radj << ", gm->delta " << gm->delta << ", delta " << delta << ", deltamax " << deltamax << ", delta_geo " << delta_geo << ", delta_geo_alt " << delta_geo_alt << ", delta_geo/Ri " << delta_geo/gm->radi << ", delta_geo_alt/Rj " << delta_geo_alt/gm->radj << ", delta_geoOpt1 " << delta_geoOpt1 << ", delta_geoOpt2 " << delta_geoOpt2 << ", deltamax-delta " << (deltamax-gm->delta) << std::endl; - delta_offset = & history[delta_offset_1]; deltao_offset = & history[deltao_offset_1]; delta_MDR_offset = & history[delta_MDR_offset_1]; @@ -668,8 +673,6 @@ double GranSubModNormalMDR::calculate_forces() const int i = gm->i; const int j = gm->j; - //std::cout << lmp->update->ntimestep << std::endl; - // material and geometric property definitions // E, nu, Y gamma , psi_b, and CoR are already defined. const double G = E/(2.0*(1.0+nu)); // shear modulus @@ -714,12 +717,6 @@ double GranSubModNormalMDR::calculate_forces() } } - //if (i_true == 167 && j_true == 204) { - //std::cout << "i " << i << " | j " << j << " | delta_BULK: " << delta_BULK << " | delta_MDR " << delta_MDR << " | ddelta_BULK " << ddelta_BULK << " | ddelta_MDR " << ddelta_MDR << std::endl; - //} - - //std::cout << "Yield Flag: " << *Yflag_offset << ", " << R << std::endl; - // MDR force calculation double F_MDR; double A; // height of elliptical indenter @@ -746,32 +743,21 @@ double GranSubModNormalMDR::calculate_forces() // added for rigid flat placement *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); - //std::cout << *deltap_offset << std::endl; } - //std::cout << psi_b << ", " << psi[i] << ", " << A << ", " << B << ", " << pY << ", " << amax << " || " << deltao << ", " << delta << ", " << ddelta << ", " << *delta_offset << ", " << ddelta_bar[i] << " || " << delta_MDR << ", " << ddelta_MDR << ", " << *delta_MDR_offset << ", " << deltamax_MDR << " || " << delta_BULK << ", " << ddelta_BULK << ", " << *delta_BULK_offset << " || " << R << std::endl; - //std::cout << i << ", " << j << ", " << A << ", " << B << " || " << deltao << ", " << delta << ", " << ddelta << ", " << R << ", " << MY_PI*pow(amax,2.0) << std::endl; - double a_na; double a_fac = 0.99; (deltae1D >= 0.0) ? a_na = B*sqrt(A - deltae1D)*sqrt(deltae1D)/A : a_na = 0.0; double aAdh = *aAdh_offset; if (aAdh > a_fac*amax) aAdh = a_fac*amax; - //if (i_true == 4 && j_true == 52){ - //std::cout << "CS: " << contactSide << ", aAdh: " << aAdh << ", deltae1D: " << deltae1D << ", A: " << A << ", B:" << B << ", amax: " << amax << ", deltae1D: " << deltae1D << ", R: " << R << std::endl; - //} - if ( gamma > 0.0 ) { // adhesive contact double g_aAdh; if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); if ( std::isnan(F_MDR) ) { - std::cout << "F_MDR is NaN, case 1: no tensile springs" << std::endl; - //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; - std::cout << "i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", contact type: " << gm->contact_type << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << std::endl; - std::exit(1); + error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } *aAdh_offset = a_fac*a_na; } else { @@ -784,27 +770,19 @@ double GranSubModNormalMDR::calculate_forces() pow(Eeff,2),0.3333333333333333))/pow(A,2))/6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 - //if (contactSide == 0) { - //std::cout << "Case 2 tensile springs not exceeding critical length, R " << R << "deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh" << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; - //} const double deltaeAdh = g_aAdh; const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; F_MDR = F_na + F_Adhes; - if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length" << std::endl; - + if ( std::isnan(F_MDR) ) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); } else { // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 - //if (contactSide == 0) { - //std::cout << "Case 3 tensile springs exceed critical length, R " << R << " deltae1D " << deltae1D << " , lmax " << lmax << " , g_adh " << g_aAdh << " sum " << (deltae1D + lmax - g_aAdh) << std::endl; - //} - if ( aAdh < acrit ) { aAdh = 0.0; F_MDR = 0.0; } else { // newton-raphson to find aAdh const double maxIterations = 100; - const double error = 1e-10; + const double error1 = 1e-10; const double error2 = 1e-16; double aAdh_tmp = aAdh; double fa; @@ -812,7 +790,7 @@ double GranSubModNormalMDR::calculate_forces() double dfda; for (int lv1 = 0; lv1 < maxIterations; ++lv1) { fa = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); - if (abs(fa) < error) { + if (abs(fa) < error1) { break; } dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(MY_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); @@ -832,7 +810,7 @@ double GranSubModNormalMDR::calculate_forces() const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; F_MDR = F_na + F_Adhes; - if ( std::isnan(F_MDR) ) std::cout << "F_MDR is NaN, case 3: tensile springs exceed critical length" << std::endl; + if ( std::isnan(F_MDR) ) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); } *aAdh_offset = aAdh; } @@ -841,15 +819,10 @@ double GranSubModNormalMDR::calculate_forces() *aAdh_offset = a_na; (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); if ( std::isnan(F_MDR) ) { - std::cout << "F_MDR is NaN, non-adhesive case" << std::endl; - //std::cout << "Normal model: " << gm->delta << ", " << ddelta << ", " << gm->radi << ", " << gm->radj << " | delta: " << delta0 << ", " << delta1 << " | delta2_offset: " << *delta2_offset0 << ", " << *delta2_offset1 << "| dde: " << dde0 << ", " << dde1 << "| Fold: " << F0old << ", " << F1old << " | a: " << a0 << ", " << a1 << " | k_BULK: " << k_BULK0 << ", " << k_BULK1 << " | h_BULK: " << h_BULK0 << ", " << h_BULK1 << std::endl; - std::cout << "i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << std::endl; - std::exit(1); + error->one(FLERR, "F_MDR is NaN, non-adhesive case"); } } - //std::cout << gm->i << ", " << gm->j << ", aAdh_offset: " << *aAdh_offset << ", aAdh: " << aAdh << ", a_na: " << a_na << std::endl; - contacts[i] += 1; adhesive_length[i] += aAdh; @@ -858,8 +831,6 @@ double GranSubModNormalMDR::calculate_forces() double pij = *penalty_offset; const double wij = std::max(1.0-pij,0.0); - //std::cout << gm->i << ", " << gm->j << ", " << gm->contact_type << ", " << *gm->xi[1] << ", " << *gm->xj[1] << std::endl; - // area related calculations double Ac; (*Yflag_offset == 0.0) ? Ac = MY_PI*delta*R : Ac = MY_PI*((2.0*delta*R - pow(delta,2.0)) + cA/MY_PI); @@ -871,80 +842,9 @@ double GranSubModNormalMDR::calculate_forces() double F_BULK; (delta_BULK <= 0.0) ? F_BULK = 0.0 : F_BULK = (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac; - //if (atom->tag[i_true] == 4135 && lmp->update->ntimestep > 10935000 && gm->contact_type == 2) { - // std::cout << "CS: " << contactSide << ", i_true: " << i_true << ", j_true: " << j_true << ", i_tag: " << atom->tag[i_true] << ", j_tag: " << atom->tag[j_true] << ", deltae1D: " << deltae1D << ", A: " << A << ", B: " << B << ", amax: " << amax << ", deltamax_MDR: " << deltamax_MDR << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; - //} - - //if (i == 35 && lmp->update->ntimestep % 1000 == 0) { - //double **x = atom->x; - //const double xi = x[i_true][0]; - // std::cout << "i: " << i << ", j: " << j << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", j_true: " << j_true << ", j_tag " << atom->tag[j_true] << ", radi_true: " << radi_true << ", radj_true " << radj_true << ", gm->radi: " << gm->radi << ", gm->radj: " << gm->radj << ", R: " << R << ", Ro: " << Ro << std::endl; - //} - - //if (i_true == 35 && lmp->update->ntimestep >= 736002 && lmp->update->ntimestep <= 736005) { - // //double **x = atom->x; - // //const double xi = x[i_true][0]; - // std::cout << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", R: " << R << ", Ro: " << Ro << std::endl; - //} - - //if ( ((atom->tag[i_true] == 4 && atom->tag[j_true] == 11) || (atom->tag[i_true] == 11 && atom->tag[j_true] == 4)) && lmp->update->ntimestep == 45000) { - // std::cout << "CS: " << contactSide << ", contact_type: " << gm->contact_type << ", pair: " << PAIR << ", wall: " << WALL << ", WALLREGION " << WALLREGION << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; - //} - - //if ( ((atom->tag[i_true] == 4301) || (atom->tag[j_true] == 4076)) && lmp->update->ntimestep > 1016700) { - // std::cout << "i: " << i << ", j: " << j << "i_true: " << i_true << ", i_tag: " << atom->tag[i_true] << ", j_true: " << j_true << ", j_tag " << atom->tag[j_true] << ", radi_true: " << radi_true << ", radj_true " << radj_true << ", gm->radi: " << gm->radi << ", gm->radj: " << gm->radj << ", R: " << R << ", Ro: " << Ro << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << std::endl; - //} - - //if ( ((atom->tag[i_true] == 4) || (atom->tag[j_true] == 4)) && lmp->update->ntimestep == 45000) { - // int rank = 0; - // MPI_Comm_rank(MPI_COMM_WORLD, &rank); - // double **x = atom->x; - // const double xi = x[i][0]; - // const double xj = x[j][0]; - // const double yi = x[i][1]; - // const double yj = x[j][1]; - // const double zi = x[i][2]; - // const double zj = x[j][2]; - // std::cout << "CS: " << contactSide << ", rank, " << rank << ", CT: " << gm->contact_type << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", i: " << i << ", j: " << j << ", nlocal: " << atom->nlocal << ", nghost: " << atom->nghost << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << ", R: " << R << ", xi: " << xi << ", xj: " << xj << ", yi: " << yi << ", yj: " << yj << ", zi: " << zi << ", zj: " << zj << std::endl; - //} - - //int rank = 0; - //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //double **x = atom->x; - //const double xi = x[i][0]; - //const double xj = x[j][0]; - //const double yi = x[i][1]; - //const double yj = x[j][1]; - //const double zi = x[i][2]; - //const double zj = x[j][2]; - //const double dis = sqrt(pow((xi-xj),2.0) + pow((yi-yj),2.0) + pow((zi-zj),2.0)); - //const double delta_test = gm->radi + gm->radj - dis; - //if (delta_test < 0.0 && gm->contact_type != 2) { - // std::cout << "Particles are not touching but a force is evaluated, CS: " << contactSide << ", rank, " << rank << ", contact_type: " << gm->contact_type << ", pair: " << PAIR << ", wall: " << WALL << ", WALLREGION " << WALLREGION << ", itag_true: " << atom->tag[i_true] << ", jtag_true: " << atom->tag[j_true] << ", i: " << i << ", j: " << j << ", nlocal: " << atom->nlocal << ", nghost: " << atom->nghost << ", wij: " << wij << ", gm->delta: " << gm->delta << ", delta: " << delta << ", delmax: " << deltamax << ", deltap: " << *deltap_offset << ", R: " << R << ", xi: " << xi << ", xj: " << xj << ", yi: " << yi << ", yj: " << yj << ", zi: " << zi << ", zj: " << zj << std::endl; - // std::exit(1); - //} - - //if (F_BULK > 0.0) { - // std::cout << "F_BULK is: " << F_BULK << std::endl; - //} - - //std::cout << delta_BULK << ", " << F_BULK << ", " << (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac << std::endl; - - //int rank = 0; - //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //std::cout << "Step: " << lmp->update->ntimestep << ", CS: " << contactSide << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", rank: " << rank << ", gm->delta: " << gm->delta << ", delta: " << delta << ", ddelta: " << ddelta << ", delta_bar: " << ddelta_bar[i] << ", R: " << R << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << std::endl; - - //std::cout << gm->i << ", " << gm->j << ", " << Vgeo[i] << ", " << Acon0[i] << ", " << Acon1[i] << ", " << Ac << ", " << kappa << " || " << psi[i] << ", " << ddelta_bar[i] << ", " << ddelta << ", " << ddelta_MDR << ", " << ddelta_BULK << ", " << delta << ", " << delta_MDR << ", " << delta_BULK << ", " << F_MDR << ", " << F_BULK << ", " << R << " || " << deltae1D << ", " << A << ", " << B << std::endl; - - //std::cout << gm->i << ", " << gm->j << ", " << (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac << std::endl; - // total force calculation (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; - - - //std::cout << gm->i << ", " << gm->j << " | " << deltao << ", " << ddelta_bar[i] << ", " << R << ", " << psi[i] << ", " << psi_b << ", " << Ac << " | " << pij << ", " << wij << std::endl; - // mean surface dipslacement calculation *Ac_offset = wij*Ac; @@ -961,64 +861,17 @@ double GranSubModNormalMDR::calculate_forces() const double eps_bar_contact = (1.0/(3*kappa*Velas[i]))*(fx*bx + fy*by + fz*bz); eps_bar[i] += eps_bar_contact; - //double **x = atom->x; - //const double xi = x[i_true][0]; - //const double xj = x[j_true][0]; - //std::cout << i_true << ", " << j_true << ", " << xi << ", " << xj << ", " << gm->nx[0] << ", " << gm->nx[1] << ", " << gm->nx[2] << std::endl; - - //if ( (i == 0 && j == 2 && gm->contact_type == 0) || (i == 2 && j == 0 && gm->contact_type == 0)) { - //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << delta << ", " << *delta_offset << ", " << (uintptr_t)(delta_offset) << " || " << deltao << ", " << *deltao_offset << ", " << (uintptr_t)(deltao_offset) << " || " << delta_MDR << ", " << *delta_MDR_offset << ", " << (uintptr_t)(delta_MDR_offset) << " || " << *Yflag_offset << ", " << (uintptr_t)(Yflag_offset) << " || " << R << std::endl; - //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << fx << ", " << fy << ", " << fz << " || " << bx << ", " << by << ", " << bz << ", " << Velas[i] << std::endl; - //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << ", " << delta << ", " << *delta_offset << " || " << Ro << ", " << R << std::endl; - //} - - //if () { - // std::cout << j << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << ", " << -Vo*(eps_bar_contact - *eps_bar_offset) << ", " << wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ) << std::endl; - //std::cout << i << ", " << j << ", " << gm->contact_type << " || " << eps_bar_contact << ", " << *eps_bar_offset << ", " << (uintptr_t)(eps_bar_offset) << " || " << wij << ", " << ddeltao << ", " << deltao << " || " << Ro << ", " << R << std::endl; - //} - - - double desp_bar_contact = eps_bar_contact - *eps_bar_offset; // && desp_bar_contact < 0.0 + double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0/3.0)*MY_PI*pow(Ro,3.0); dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); dRdenominator[i] += wij*2.0*MY_PI*R*(deltao + R - Ro); - - //if ( (atom->tag[i] == 9) ) { - // std::cout << "CT: " << gm->contact_type << ", " << PAIR << "i_tag: " << atom->tag[i] << ", j_tag: " << atom->tag[j] << ", deltae1D: " << deltae1D << ", R: " << R << ", Ro: " << Ro << ", F_MDR: " << F_MDR << ", F_BULK: " << F_BULK << ", wij: " << wij << ", deltao: " << deltao << ", ddeltao: " << ddeltao << ", desp_bar: " << eps_bar_contact - *eps_bar_offset << std::endl; - //} } *eps_bar_offset = eps_bar_contact; sigmaxx[i] += (1.0/Velas[i])*(fx*bx); sigmayy[i] += (1.0/Velas[i])*(fy*by); sigmazz[i] += (1.0/Velas[i])*(fz*bz); - //std::cout << psi_b << ", " << psi[i] << ", " << A << ", " << B << ", " << pY << ", " << amax << " || " << deltao << ", " << delta << ", " << ddelta << ", " << *delta_offset << ", " << ddelta_bar[i] << " || " << delta_MDR << ", " << ddelta_MDR << ", " << *delta_MDR_offset << ", " << deltamax_MDR << " || " << delta_BULK << ", " << ddelta_BULK << ", " << *delta_BULK_offset << " || " << R << " || " << Ac << ", " << *Ac_offset << ", " << Acon0[i] << ", " << Acon1[i] << " || " << F_MDR << ", " << F_BULK << ", " << Vgeo[i] << std::endl; - - //std::cout << gm->i << ", " << gm->j << ", " << gm->radi << ", " << gm->radj << " | " << delta << ", " << F_MDR << " | " << deltae1D << ", " << A << ", " << B << std::endl; - - //if (atom->tag[i] == 1 && lmp->update->ntimestep == 45000) { - // double nx; - // double ny; - // double nz; - // if (i == j_true) { - // nx = gm->nx[0]; - // ny = gm->nx[1]; - // nz = gm->nx[2]; - // } else { - // nx = -gm->nx[0]; - // ny = -gm->nx[1]; - // nz = -gm->nx[2]; - // } - // double deltae = deltamax_MDR - *deltap_offset; - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/MPFEM/deformed_particle_shape_data.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(8); // Set the format and precision - // rowDataStream << nx << ", " << ny << ", " << nz << ", " << Ro << ", " << R << ", " << delta << ", " << deltae << ", " << A << ", " << B << ", " << a_na; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - } gm->i = i_true; @@ -1031,24 +884,13 @@ double GranSubModNormalMDR::calculate_forces() const double wij = std::max(1.0-pij,0.0); *penalty_offset = 0.0; - //std::cout << gm->i << ", " << gm->j << ", " << xi << ", " << xj << std::endl; - - // force magnifiers to prevent over penetration - double * deltao_offset = & history[deltao_offset_0]; - //const double wallForceMagnifer = std::exp(10.0*(*deltao_offset)/Rinitial[gm->i] - 10.0) + 1.0; - const double wallForceMagnifer = 1.0; - // assign final force - //(gm->contact_type != PAIR) ? F = wij*F0*wallForceMagnifer : F = wij*(F0 + F1)/2; // F = 2*wij*pow(1/F0 + 1/F1,-1); - if (gm->contact_type != PAIR) { - F = wij*F0*wallForceMagnifer; + F = wij*F0; } else { F = wij*(F0 + F1)/2.0; } - //std::cout << F << ", " << F0 << ", " << F1 << " | " << R0 << ", " << R1 << std::endl; - // calculate damping force if (F > 0.0) { double Eeff; @@ -1065,53 +907,9 @@ double GranSubModNormalMDR::calculate_forces() const double damp_prefactor = beta*sqrt(gm->meff*kn); const double F_DAMP = -damp_prefactor*(gm->vnnr); - //std:: cout << gm->contact_type << ", " << Eeff << " , " << Reff << ", " << gm->radi << ", " << gm->radj << " || " << kn << ", " << beta << ", " << gm->meff << " || " << F_DAMP << ", " << F << std::endl; F += wij*F_DAMP; } - //double **x = atom->x; - //const double xi = x[gm->i][0]; - //const double xj = x[gm->j][0]; - //const double del = 20.0 - abs(xi-xj); - - //if (i_true == 146 && j_true == 152) { - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/rigid_flat_output.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision - // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << dde0 << ", " << dde1 << ", " << (dde0 + dde1) << ", " << F0old << ", " << F1old << ", " << a0 << ", " << a1 << ", " << h0 << ", " << h1 << ", " << k_BULK0 << ", " << k_BULK1 << ", " << h_BULK0 << ", " << h_BULK1; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - - //if (i_true == 0 && j_true == 1) { - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/twoParticleDifferingRadii/rigid_flat_output.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision - // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << dde0 << ", " << dde1 << ", " << (dde0 + dde1) << ", " << F0old << ", " << F1old << ", " << a0 << ", " << a1 << ", " << h0 << ", " << h1 << ", " << k_BULK0 << ", " << k_BULK1 << ", " << h_BULK0 << ", " << h_BULK1 << ", " << R0 << ", " << R1; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - - //if (i_true == 0 && j_true == 1) { - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/twoParticleDifferingRadii/rigid_flat_output_fit.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(6); // Set the format and precision - // rowDataStream << gm->delta << ", " << delta0 << ", " << delta1 << ", " << delta01; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - - //if (gm->i == 0 && gm->j == 2) { - // CSVWriter csvWriter("/Users/willzunker/lammps/sims/compressionSleeve/pairContactsBotCen.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision - // rowDataStream << del << ", " << F; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - - //std:: cout << "The force F is: " << F << std::endl; - return F; } @@ -1121,33 +919,3 @@ void GranSubModNormalMDR::set_fncrit() { Fncrit = fabs(F); } - -//std::cout << sidata.i << ", " << sidata.j << ", " << R << ", " << deltan << ", " << deltao << ", " << dRsums_i[0] << ", " << dRsums_i[1] << ", " << numQuant << std::endl; -//std::cout << gm->i << ", " << gm->j << " | " << gm->nx[0] << ", " << gm->nx[1] << ", " << gm->nx[2] << std::endl; -//std::cout << "F is: " << F << std::endl; -//std::cout << "Ro from particle history is: " << Ro[gm->i] << std::endl; -//std::cout << "MDR contact model has been entered." << std::endl; -// std::cout << "F is: " << F << std::endl; -//std::cout << "gamma > 0.0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; -//std::cout << "deltae1D <= 0.0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; -//std::cout << "F_MDR should be > 0: " << F_MDR << ", " << gm->i << ", " << gm->j << std::endl; -//std::cout << gm->i << ", " << gm->j << " || " << delta << ", " << delta_MDR << ", " << deltamax_MDR << ", " << deltae1D << " || " << A << ", " << B << std::endl; - -//std::cout << i_true << ", " << j_true << std::endl; - - //std::cout << history_index << ", " << history[0] << ", " << history[1] << ", " << history[2] << std::endl; - - // initialize all history variables - //double delta_offset; - //double deltao_offset; - //double delta_MDR_offset; - //double delta_BULK_offset; - //double deltamax_MDR_offset; - //double Yflag; - //double deltaY_offset; - //double Ac_offset; - //double aAdh_offset; - //double deltap_offset; - //double cA_offset; - //double eps_bar_offset; - //double wall_contact_flag_offset; diff --git a/src/GRANULAR/gran_sub_mod_rolling.cpp b/src/GRANULAR/gran_sub_mod_rolling.cpp index b236b9a142..109bbee65d 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.cpp +++ b/src/GRANULAR/gran_sub_mod_rolling.cpp @@ -17,7 +17,6 @@ #include "gran_sub_mod_normal.h" #include "granular_model.h" #include "math_extra.h" -#include #include @@ -82,8 +81,6 @@ void GranSubModRollingSDS::calculate_forces() hist_temp[1] = gm->history[rhist1]; hist_temp[2] = gm->history[rhist2]; - //std::cout << "Frcrit rolling is: " << Frcrit << std::endl; - if (gm->history_update) { rolldotn = dot3(hist_temp, gm->nx); diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index d4fb6f66a8..546c7a3d4e 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -243,7 +243,11 @@ void GranularModel::init() // Must have valid normal, damping, and tangential models if (normal_model->name == "none") error->all(FLERR, "Must specify normal granular model"); - //if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); TURNED OFF FOR MDR + if (normal_model->name == "mdr") { + if (damping_model->name != "none") error->all(FLERR, "Damping model must be set to 'none' for the MDR contact model. Specify a coefficient of restitution CoR < 1 if normal damping is desired."); + } else { + if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); + } if (tangential_model->name == "none") error->all(FLERR, "Must specify tangential granular model"); // Twisting, rolling, and heat are optional diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 230cba446b..aee341aef1 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -39,7 +39,6 @@ #include "gran_sub_mod_normal.h" #include -#include using namespace LAMMPS_NS; using namespace Granular_NS; @@ -490,28 +489,7 @@ void PairGranular::init_style() if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); } - /* - // Example - //Store persistent per atom quantities - if (! fix_flag) { - int tmp1, tmp2; - id_fix = "BOND_BPM_PLASTIC_FIX_PROP_ATOM"; - modify->add_fix( - fmt::format("{} all property/atom d_plastic d_plastic_temp d_viscous_temp d_plastic_heat d_viscous_heat ghost yes", id_fix)); - index_plastic = atom->find_custom("plastic",tmp1,tmp2); - index_pq = atom->find_custom("plastic_heat",tmp1,tmp2); - index_pt = atom->find_custom("plastic_temp",tmp1,tmp2); - index_vq = atom->find_custom("viscous_heat",tmp1,tmp2); - index_vt = atom->find_custom("viscous_temp",tmp1,tmp2); - fix_flag = 1; - } - */ - if (model->normal_model->name == "mdr") { - - std::cout << "MDR history variables have been initialized" << std::endl; - - // FOR MDR CONTACT MODEL //Store persistent per atom quantities if (! fix_flag) { int tmp1, tmp2; @@ -537,11 +515,7 @@ void PairGranular::init_style() index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle - index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle - - std::cout << "MDR history variables have been initialized 2" << ", " << index_Ro << std::endl; - - //index_volSums = atom->find_custom("volSums",tmp1,tmp2); + index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total length of adhesive contact on a particle // Initiate MDR radius update fix modify->add_fix("fix_mdr_radius_update all mdr/radius/update"); diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 10b581968a..199431afe3 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -49,7 +49,6 @@ class PairGranular : public Pair { size_t get_size_history() const; // granular models - // MOVED HERE FROM PRIVATE FOR MDR MODEL class Granular_NS::GranularModel** models_list; int **types_indices; int nmodels, maxmodels; diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 054ef83349..9b153a1c28 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -40,7 +40,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace FixConst; @@ -55,7 +54,7 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE }; static constexpr double EINERTIA = 0.2; // moment of inertia prefactor for ellipsoid -static constexpr int ATOMPERBIN = 100; +static constexpr int ATOMPERBIN = 30; static constexpr double BIG = 1.0e20; static constexpr int VBINSIZE = 5; static constexpr double TOLERANCE = 0.00001; @@ -1322,7 +1321,6 @@ void FixSRD::collisions_single() #endif if (t_remain > dt) { - print_collision(i, j, ibounce, t_remain, dt, xscoll, xbcoll, norm, type); ninside++; if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) { std::string mesg; @@ -2605,17 +2603,14 @@ void FixSRD::parameterize() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { if (rmass) { - if (mass_srd == 0.0) { + if (mass_srd == 0.0) mass_srd = rmass[i]; - std::cout << "mass if #1: " << rmass[i] << std::endl; - std::cout << "srd radius is: " << radius[i] << std::endl; - } else if (rmass[i] != mass_srd) + else if (rmass[i] != mass_srd) flag = 1; } else { - if (mass_srd == 0.0) { + if (mass_srd == 0.0) mass_srd = mass[type[i]]; - std::cout << "mass if #2: " << mass[type[i]] << std::endl; - } else if (mass[type[i]] != mass_srd) + else if (mass[type[i]] != mass_srd) flag = 1; } } @@ -2717,7 +2712,6 @@ void FixSRD::parameterize() if (dimension == 3) { volsrd = (domain->xprd * domain->yprd * domain->zprd) - volbig; density_srd = nsrd * mass_srd / (domain->xprd * domain->yprd * domain->zprd - volbig); - std::cout << nsrd << ", " << mass_srd << ", " << domain->xprd << ", " << domain->yprd << ", " << domain->zprd << ", " << volbig << std::endl; } else { volsrd = (domain->xprd * domain->yprd) - volbig; density_srd = nsrd * mass_srd / (domain->xprd * domain->yprd - volbig); @@ -2779,7 +2773,7 @@ void FixSRD::parameterize() gridsrd, binsize3x, binsize3y, binsize3z); mesg += fmt::format(" SRD per actual grid cell = {:.8}\n", srd_per_cell); mesg += fmt::format(" SRD viscosity = {:.8}\n", viscosity); - mesg += fmt::format(" big/SRD mass density ratio = {:.8} | big density = {:.8}, small density = {:.8}\n", mdratio,density_big,density_srd); + mesg += fmt::format(" big/SRD mass density ratio = {:.8}\n", mdratio); utils::logmesg(lmp, mesg); } diff --git a/src/csv_writer.h b/src/csv_writer.h deleted file mode 100644 index 29bb44e419..0000000000 --- a/src/csv_writer.h +++ /dev/null @@ -1,25 +0,0 @@ -#include -#include -#include - -class CSVWriter { -public: - CSVWriter(const std::string& filename) : filename_(filename) {} - - void writeRow(const std::string& data) { - std::ofstream file; - // Use the append mode to add data to the end of the file if it exists - file.open(filename_, std::ios::out | std::ios::app); - - if (!file.is_open()) { - std::cerr << "Failed to open file: " << filename_ << std::endl; - return; - } - - file << data << std::endl; - file.close(); - } - -private: - std::string filename_; -}; diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/fix_mdr_mean_surf_disp.cpp index 91804e51fb..324f9fbd1b 100644 --- a/src/fix_mdr_mean_surf_disp.cpp +++ b/src/fix_mdr_mean_surf_disp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,7 +36,6 @@ #include "update.h" #include "fix_wall_gran_region.h" #include "comm.h" -#include #include using namespace LAMMPS_NS; @@ -53,8 +51,6 @@ FixMDRmeanSurfDisp::FixMDRmeanSurfDisp(LAMMPS *lmp, int narg, char **arg) : comm_forward = 1; // value needs to match number of values you communicate } -// FOR MDR - int FixMDRmeanSurfDisp::setmask() { int mask = 0; @@ -79,7 +75,6 @@ int FixMDRmeanSurfDisp::pack_forward_comm(int n, int *list, double *buf, int /*p for (int i = 0; i < n; i++) { int j = list[i]; buf[m++] = ddelta_bar[j]; - //buf[m++] = Acon0[j]; } return m; } @@ -90,7 +85,6 @@ void FixMDRmeanSurfDisp::unpack_forward_comm(int n, int first, double *buf) int last = first + n; for (int i = first; i < last; i++) { ddelta_bar[i] = buf[m++]; - //Acon0[i] = buf[m++]; } } @@ -102,9 +96,6 @@ void FixMDRmeanSurfDisp::pre_force(int) const int size_history = pair->get_size_history(); - //std::cout << " " << std::endl; - //std::cout << "New Step" << std::endl; - { int i,j,k,lv1,ii,jj,inum,jnum,itype,jtype,ktype; @@ -114,10 +105,6 @@ void FixMDRmeanSurfDisp::pre_force(int) bool touchflag = false; - //class GranularModel* model; - //class GranularModel** models_list = pair->models_list; - //int ** types_indices = pair->types_indices; - double **x = atom->x; int *type = atom->type; double *radius = atom->radius; @@ -186,8 +173,8 @@ void FixMDRmeanSurfDisp::pre_force(int) history_ik = &allhistory[size_history * kk]; double * pik = &history_ik[22]; // penalty for contact i and k - // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, so we need to manually search to figure out the owner - // check if k is in the neighbor list of j + // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, + // so we need to manually search to figure out the owner check if k is in the neighbor list of j double * pjk = NULL; int * const jklist = firstneigh[j]; const int jknum = numneigh[j]; @@ -197,10 +184,6 @@ void FixMDRmeanSurfDisp::pre_force(int) allhistory_j = firsthistory[j]; history_jk = &allhistory_j[size_history * jk]; pjk = &history_jk[22]; // penalty for contact j and k - //int rank = 0; - //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //std::cout << "Print 183 pjk: " << rank << ", " << pjk << std::endl; - //std::cout << "Print 183 pjk[0]: " << rank << ", " << pjk[0] << std::endl; break; } } @@ -215,16 +198,11 @@ void FixMDRmeanSurfDisp::pre_force(int) allhistory_k = firsthistory[k]; history_kj = &allhistory_k[size_history * kj]; pjk = &history_kj[22]; // penalty for contact j and k - //int rank = 0; - //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //std::cout << "Print 198 pjk: " << rank << ", " << pjk << std::endl; - //std::cout << "Print 198 pjk[0]: " << rank << ", " << pjk[0] << std::endl; break; } } } - //std::cout << "Print: " << __LINE__ << std::endl; std::vector distances = {r_ij,r_ik,r_jk}; auto maxElement = std::max_element(distances.begin(), distances.end()); double maxValue = *maxElement; @@ -256,9 +234,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double eny_ik = dely_ik * rinv_ik; const double enz_ik = delz_ik * rinv_ik; const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); - //std::cout << "Print: " << __LINE__ << std::endl; pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); - //std::cout << "Print: " << __LINE__ << std::endl; } } } @@ -334,8 +310,6 @@ void FixMDRmeanSurfDisp::pre_force(int) history = &allhistory[size_history * jj]; model->history = history; - //const double pij = history[22]; - //const double wij = std::max(1.0-pij,0.0); const double delta = model->radsum - sqrt(model->rsq); const int delta_offset_0 = 0; // apparent overlap @@ -365,18 +339,6 @@ void FixMDRmeanSurfDisp::pre_force(int) i1 = i; } - int rank = 0; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i_ghost; - int j_ghost; - (i >= atom->nlocal) ? i_ghost = 1 : i_ghost = 0; - (j >= atom->nlocal) ? j_ghost = 1 : j_ghost = 0; - if (i_ghost == 1) { - std::cout << "rank: " << rank << ", i: " << i << ", j: " << j << ", i is ghost? " << i_ghost << ", j is ghost? " << j_ghost << ", nlocal: " << atom->nlocal << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << std::endl; - } - - //int i0 = std::max(i,j); - //int i1 = std::min(i,j); double R0 = radius[i0]; double R1 = radius[i1]; @@ -407,32 +369,13 @@ void FixMDRmeanSurfDisp::pre_force(int) if (Acon0[i0] != 0.0) { const double Ac_offset0 = history[Ac_offset_0]; - ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; // Multiply by 0.5 since displacement is shared equally between deformable particles. + ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; } if (Acon0[i1] != 0.0) { const double Ac_offset1 = history[Ac_offset_1]; ddelta_bar[i1] += Ac_offset1/Acon0[i1]*ddel1; } - - //int rank = 0; - //MPI_Comm_rank(MPI_COMM_WORLD, &rank); - //std::cout << "delta_bar calc: Step: " << lmp->update->ntimestep << ", itag: " << atom->tag[i] << ", jtag: " << atom->tag[j] << ", i: " << i << ", j: " << j << ", rank: " << rank << ", Ac_offset0: " << history[Ac_offset_0] << ", Ac_offset1: " << history[Ac_offset_1] << ", Acon[i0]: " << Acon0[i0] << ", Acon[i1]: " << Acon0[i1] << ", ddel0: " << ddel0 << ", ddel1: " << ddel1 << ", ddelta_bar[i0]: " << ddelta_bar[i0] << ", ddelta_bar[i1]: " << ddelta_bar[i1] << std::endl; - - //if (Acon0[j] != 0.0) { - // const double delta_offset0 = history[0]; - // const double ddelta = delta/2.0 - delta_offset0; // Divide by 2.0 since we are storing 1/2 deltan in main MDR script - // const double Ac_offset0 = history[18]; - // ddelta_bar[j] += Ac_offset0/Acon0[j]*ddelta; // Multiply by 0.5 since displacement is shared equally between deformable particles. - //} -// - //if (Acon0[i] != 0.0) { - // const double delta_offset1 = history[1]; - // const double ddelta = delta/2.0 - delta_offset1; // Divide by 2.0 since we are storing 1/2 deltan in main MDR script - // const double Ac_offset1 = history[19]; - // ddelta_bar[i] += Ac_offset1/Acon0[i]*ddelta; - //} - } } } @@ -515,27 +458,11 @@ void FixMDRmeanSurfDisp::pre_force(int) const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; const double ddelta = delta - delta_offset0; const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; // Multiply by 0.5 since displacement is shared equally between deformable particles. - //std::cout << delta << ", " << delta_offset0 << " || " << Ac_offset0 << ", " << Acon0[i] << ", " << ddelta << ", " << ddelta_bar[i] << std::endl; + ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; } } } } } - comm->forward_comm(this); - -//and the function delcarations in the header: - -//int pack_forward_comm(int, int *, double *, int, int *) override; -//void unpack_forward_comm(int, int, double *) override; - -//Then the methods would look like:: - -//where comm_stage is a public flag to control hich quantity is being communicated - } - -//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; -//std::cout << "Fix radius update setup has been entered !!!" << std::endl; -//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; diff --git a/src/fix_mdr_radius_update.cpp b/src/fix_mdr_radius_update.cpp index 36ada70f55..7ff883a0cf 100644 --- a/src/fix_mdr_radius_update.cpp +++ b/src/fix_mdr_radius_update.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -28,14 +27,12 @@ #include "memory.h" #include "modify.h" #include "variable.h" -#include "csv_writer.h" #include "granular_model.h" #include "pair_granular.h" #include "pair.h" #include "gran_sub_mod_normal.h" #include "update.h" #include "comm.h" -#include #include #include @@ -52,8 +49,6 @@ FixMDRradiusUpdate::FixMDRradiusUpdate(LAMMPS *lmp, int narg, char **arg) : comm_forward = 20; // value needs to match number of values you communicate } -// FOR MDR - int FixMDRradiusUpdate::setmask() { int mask = 0; @@ -167,43 +162,10 @@ void FixMDRradiusUpdate::pre_force(int) if (model->normal_model->name == "mdr") norm_model = dynamic_cast(model->normal_model); } if (norm_model == nullptr) error->all(FLERR, "Did not find mdr model"); - //model = models_list[0]; - //class GranSubModNormalMDR* norm_model = dynamic_cast(model->normal_model); - - //std::cout << "Preforce was called radius update" << std::endl; - - // assign correct value to initially non-zero MDR particle history variables - //int tmp1, tmp2; - //int index_Ro = atom->find_custom("Ro",tmp1,tmp2); - //int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - //int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - //int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - //int index_psi = atom->find_custom("psi",tmp1,tmp2); - //int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - //int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - //int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - //int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - //int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - //int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - //int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); - //double * Ro = atom->dvector[index_Ro]; - //double * Vgeo = atom->dvector[index_Vgeo]; - //double * Velas = atom->dvector[index_Velas]; - //double * Atot = atom->dvector[index_Atot]; - //double * psi = atom->dvector[index_psi]; - //double * psi_b = atom->dvector[index_psi_b]; - //double * sigmaxx = atom->dvector[index_sigmaxx]; - //double * sigmayy = atom->dvector[index_sigmayy]; - //double * sigmazz = atom->dvector[index_sigmazz]; - //double * history_setup_flag = atom->dvector[index_history_setup_flag]; - //double * contacts = atom->dvector[index_contacts]; - //double * adhesive_length = atom->dvector[index_adhesive_length]; double *radius = atom->radius; int nlocal = atom->nlocal; - //std::cout << "ntotal " << ntotal << ", nlocal " << atom->nlocal << ", nghost " << atom->nghost << std::endl; - for (int i = 0; i < nlocal; i++) { if (history_setup_flag[i] < 1e-16) { Ro[i] = radius[i]; @@ -220,9 +182,7 @@ void FixMDRradiusUpdate::pre_force(int) contacts[i] = 0.0; adhesive_length[i] = 0.0; } - comm->forward_comm(this); - } int FixMDRradiusUpdate::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) @@ -284,21 +244,9 @@ void FixMDRradiusUpdate::unpack_forward_comm(int n, int first, double *buf) void FixMDRradiusUpdate::end_of_step() { - - //comm->forward_comm(this); - - //std::cout << "end_of_step() was called radius update" << std::endl; - // update the apparent radius of every particle - double *radius = atom->radius; int nlocal = atom->nlocal; - double sigmaxx_sum = 0.0; - double sigmayy_sum = 0.0; - double sigmazz_sum = 0.0; - double Vparticles = 0.0; - - //std::cout << "New step" << std::endl; for (int i = 0; i < nlocal; i++) { @@ -308,32 +256,15 @@ void FixMDRradiusUpdate::end_of_step() const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; Vgeo[i] = std::min(Vgeoi,Vo); - //(Vgeoi < Vo) ? Vgeo[i] = Vgeoi : Vgeo[i] = Vo; const double Afree = Atot[i] - Acon1[i]; psi[i] = Afree/Atot[i]; - //if (psi[i] < 0.08) { - // std::cout << "psi is: " << psi[i] << std::endl; - //} - const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); if (psi_b[i] < psi[i]) { if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; - //radius[i] += dR; } - //if (dR > 1e-7) { - // std::cout << "big dR change" << std::endl; - //} - //if (atom->tag[i] == 9){ - // std::cout << i << ", radius: " << radius[i] << ", dR: " << dR << ", dRnum: " << dRnumerator[i] << ", dRdenom " << dRdenominator[i] << ", dRdem_full " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; - //} - - - //std::cout << i << ", " << radius[i] << " | " << psi_b[i] << ", " << psi[i] << " | " << Acon1[i] << ", " << Atot[i] << std::endl; - - Velas[i] = Vo*(1.0 + eps_bar[i]); Vcaps[i] = 0.0; eps_bar[i] = 0.0; @@ -341,46 +272,8 @@ void FixMDRradiusUpdate::end_of_step() dRdenominator[i] = 0.0; Acon0[i] = Acon1[i]; Acon1[i] = 0.0; - //std::cout << "Acon reset: " << Acon0[i] << ", " << Acon1[i] << std::endl; Atot_sum[i] = 0.0; ddelta_bar[i] = 0.0; - //adhesive_length[i] = adhesive_length[i]/contacts[i]; // convert adhesive length to average aAdh for each particle - - - //if (lmp->update->ntimestep == 487500) { - // double **x = atom->x; - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/atom_stresses_at_mid_compression.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision - // rowDataStream << sigmaxx[i] << ", " << sigmayy[i] << ", " << sigmazz[i] << ", " << Velas[i] << ", " << x[i][2]; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} -// - //if (lmp->update->ntimestep == 595750) { - // double **x = atom->x; - // CSVWriter csvWriter("/Users/willzunker/lammps_mdr_develop/sims/avicelTableting/atom_stresses_at_max_compression.csv"); - // std::stringstream rowDataStream; - // rowDataStream << std::scientific << std::setprecision(4); // Set the format and precision - // rowDataStream << sigmaxx[i] << ", " << sigmayy[i] << ", " << sigmazz[i] << ", " << Velas[i] << ", " << x[i][2]; - // std::string rowData = rowDataStream.str(); - // csvWriter.writeRow(rowData); - //} - - - //sigmaxx_sum += sigmaxx[i]; - //sigmayy_sum += sigmayy[i]; - //sigmazz_sum += sigmazz[i]; - //Vparticles += Velas[i]; } - - //double sigmaxx_avg = sigmaxx_sum/nlocal; - //double sigmayy_avg = sigmayy_sum/nlocal; - //double sigmazz_avg = sigmazz_sum/nlocal; - comm->forward_comm(this); } - -//std::cout << radius[i] << ", " << dR << ", " << dRnumerator[i] << ", " << dRdenominator[i] << ", " << dRdenominator[i] - 4.0*MY_PI*pow(R,2.0) << std::endl; -//std::cout << "Fix radius update setup has been entered !!!" << std::endl; -//std::cout << Ro[0] << ", " << Vgeo[0] << ", " << Velas[0] << std::endl; From 6fe5f373d958dd9eaf42a836612ea43d947e2396 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 17 Dec 2024 11:24:32 -0500 Subject: [PATCH 08/74] cleaned up remaining comments in pair_granular --- src/GRANULAR/pair_granular.cpp | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index aee341aef1..a131635e24 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -198,8 +198,6 @@ void PairGranular::compute(int eflag, int vflag) jtype = type[j]; model = models_list[types_indices[itype][jtype]]; - //std::cout << "Pair Granular: " << i << ", " << j << std::endl; - // Reset model and copy initial geometric data model->xi = x[i]; model->xj = x[j]; @@ -210,16 +208,6 @@ void PairGranular::compute(int eflag, int vflag) model->itype = itype; model->jtype = jtype; - /* - if (radius[i] < 0.00065 || radius[j] < 0.00065) { - std::cout << "Pair Granular: " << i << ", " << j << " || " << radius[i] << ", " << radius[j] << std::endl; - } - - if (std::isnan(radius[i]) || std::isnan(radius[j])) { - std::cout << "Pair Granular: " << i << ", " << j << " || " << radius[i] << ", " << radius[j] << std::endl; - } - */ - if (use_history) model->touch = touch[jj]; touchflag = model->check_contact(); From 9732efa32c6a9b144f535d36aab2a1f05cee93e0 Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Tue, 17 Dec 2024 08:31:29 -0800 Subject: [PATCH 09/74] fix whitespace --- src/GRANULAR/fix_wall_gran.h | 4 ++-- src/GRANULAR/fix_wall_gran_region.cpp | 4 ++-- src/GRANULAR/fix_wall_gran_region.h | 4 ++-- src/GRANULAR/gran_sub_mod_normal.cpp | 8 ++++---- src/fix_mdr_mean_surf_disp.cpp | 6 +++--- 5 files changed, 13 insertions(+), 13 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index e62ab4e38e..8964870b9f 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -51,8 +51,8 @@ class FixWallGran : public Fix { void reset_dt() override; // for granular model choices - class Granular_NS::GranularModel *model; - void clear_stored_contacts(); + class Granular_NS::GranularModel *model; + void clear_stored_contacts(); protected: int wallstyle, wiggle, wshear, axis; diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index cc1ac3e04b..c0c7dd1dcb 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -228,8 +228,8 @@ void FixWallGranRegion::post_force(int /*vflag*/) model->radi = radius[i]; model->radj = region->contact[ic].radius; model->r = region->contact[ic].r; - model->i = i; - model->j = ic; + model->i = i; + model->j = ic; if (model->beyond_contact) model->touch = history_many[i][c2r[ic]][0]; diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 50cd3236b5..3f6fe453f0 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -44,8 +44,8 @@ class FixWallGranRegion : public FixWallGran { int size_restart(int) override; int maxsize_restart() override; - class Region *region; - void update_contacts(int, int); + class Region *region; + void update_contacts(int, int); int tmax; // max # of region walls one particle can touch int *ncontact; // # of shear contacts per particle int **walls; // which wall each contact is with diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 36bbd18982..e43e662834 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -410,7 +410,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) { if (lmp->citeme) lmp->citeme->add(cite_mdr); - + num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution contact_radius_flag = 1; size_history = 26; @@ -453,7 +453,7 @@ double GranSubModNormalMDR::calculate_forces() // The MDR contact model was developed by imagining individual particles being // squished between a number of rigid flats (references below). To allow // for many interacting particles, we extend the idea of isolated particles surrounded - // by rigid flats. In particular, we imagine placing rigid flats at the overlaps + // by rigid flats. In particular, we imagine placing rigid flats at the overlaps // between particles. The force is calculated seperately on both sides // of the contact assuming interaction with a rigid flat. The two forces are then // averaged on either side of the contact to determine the final force. If the @@ -461,7 +461,7 @@ double GranSubModNormalMDR::calculate_forces() // // Zunker and Kamrin, 2024, Part I: https://doi.org/10.1016/j.jmps.2023.105492 // Zunker and Kamrin, 2024, Part II: https://doi.org/10.1016/j.jmps.2023.105493 - // Zunker, Dunatunga, Thakur, Tang, and Kamrin, 2025: + // Zunker, Dunatunga, Thakur, Tang, and Kamrin, 2025: const int itag_true = atom->tag[gm->i]; // true i particle tag const int jtag_true = atom->tag[gm->j]; // true j particle tag @@ -861,7 +861,7 @@ double GranSubModNormalMDR::calculate_forces() const double eps_bar_contact = (1.0/(3*kappa*Velas[i]))*(fx*bx + fy*by + fz*bz); eps_bar[i] += eps_bar_contact; - double desp_bar_contact = eps_bar_contact - *eps_bar_offset; + double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0/3.0)*MY_PI*pow(Ro,3.0); dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/fix_mdr_mean_surf_disp.cpp index 324f9fbd1b..89d94514fa 100644 --- a/src/fix_mdr_mean_surf_disp.cpp +++ b/src/fix_mdr_mean_surf_disp.cpp @@ -173,7 +173,7 @@ void FixMDRmeanSurfDisp::pre_force(int) history_ik = &allhistory[size_history * kk]; double * pik = &history_ik[22]; // penalty for contact i and k - // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, + // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, // so we need to manually search to figure out the owner check if k is in the neighbor list of j double * pjk = NULL; int * const jklist = firstneigh[j]; @@ -369,7 +369,7 @@ void FixMDRmeanSurfDisp::pre_force(int) if (Acon0[i0] != 0.0) { const double Ac_offset0 = history[Ac_offset_0]; - ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; + ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; } if (Acon0[i1] != 0.0) { @@ -458,7 +458,7 @@ void FixMDRmeanSurfDisp::pre_force(int) const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; const double ddelta = delta - delta_offset0; const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; + ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; } } } From 1ba8ec4a0a341f1e92f78a33370460b2b2c61f45 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 17 Dec 2024 18:56:59 -0500 Subject: [PATCH 10/74] fixed adhesion in elastic limit by updating amax assignment --- src/GRANULAR/gran_sub_mod_normal.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index e43e662834..43e77b1c4e 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -730,7 +730,7 @@ double GranSubModNormalMDR::calculate_forces() A = 4.0*R; B = 2.0*R; deltae1D = delta_MDR; - (deltae1D > 0) ? amax = sqrt(deltae1D*R) : amax = 0.0; + amax = sqrt(deltamax_MDR*R); } else { // plastic contact amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/MY_PI); A = 4.0*pY/Eeff*amax; From 61734a414c6cba8a911d471650aba5a286641c91 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 17 Dec 2024 18:40:48 -0700 Subject: [PATCH 11/74] Remove unused includes --- src/GRANULAR/pair_granular.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index a131635e24..b524488fde 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -32,11 +32,9 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "group.h" #include "neigh_list.h" #include "neighbor.h" #include "update.h" -#include "gran_sub_mod_normal.h" #include @@ -477,7 +475,7 @@ void PairGranular::init_style() if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); } - if (model->normal_model->name == "mdr") { + if (model->sub_models[NORMAL]->name == "mdr") { //Store persistent per atom quantities if (! fix_flag) { int tmp1, tmp2; From ab6e3f6015faad680e0dca3d01a0af89eb50802b Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 18 Dec 2024 12:58:37 -0700 Subject: [PATCH 12/74] Combining fixes --- src/.gitignore | 2 + .../fix_granular_mdr.cpp} | 278 +++++++++++++++-- .../fix_granular_mdr.h} | 13 +- src/GRANULAR/pair_granular.cpp | 3 +- src/fix_mdr_mean_surf_disp.h | 46 --- src/fix_mdr_radius_update.cpp | 279 ------------------ 6 files changed, 261 insertions(+), 360 deletions(-) rename src/{fix_mdr_mean_surf_disp.cpp => GRANULAR/fix_granular_mdr.cpp} (62%) rename src/{fix_mdr_radius_update.h => GRANULAR/fix_granular_mdr.h} (85%) delete mode 100644 src/fix_mdr_mean_surf_disp.h delete mode 100644 src/fix_mdr_radius_update.cpp diff --git a/src/.gitignore b/src/.gitignore index f0554e3bfe..487bb22007 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -845,6 +845,8 @@ /fix_ffl.h /fix_filter_corotate.cpp /fix_filter_corotate.h +/fix_granular_mdr.cpp +/fix_granular_mdr.h /fix_viscosity.cpp /fix_viscosity.h /fix_ehex.cpp diff --git a/src/fix_mdr_mean_surf_disp.cpp b/src/GRANULAR/fix_granular_mdr.cpp similarity index 62% rename from src/fix_mdr_mean_surf_disp.cpp rename to src/GRANULAR/fix_granular_mdr.cpp index 89d94514fa..3f955d8906 100644 --- a/src/fix_mdr_mean_surf_disp.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -17,78 +17,189 @@ Dan Bolintineanu (SNL), Joel Clemmer (SNL) ----------------------------------------------------------------------- */ -#include "fix_mdr_mean_surf_disp.h" +#include "fix_granular_mdr.h" #include "atom.h" +#include "comm.h" #include "error.h" +#include "fix_wall_gran_region.h" +#include "fix_neigh_history.h" #include "force.h" +#include "granular_model.h" +#include "gran_sub_mod_normal.h" #include "input.h" #include "math_const.h" #include "memory.h" #include "modify.h" -#include "variable.h" -#include "fix_neigh_history.h" +#include "neigh_list.h" #include "pair.h" #include "pair_granular.h" -#include "granular_model.h" -#include "neigh_list.h" #include "region.h" #include "update.h" -#include "fix_wall_gran_region.h" -#include "comm.h" +#include "variable.h" + #include +#include +#include using namespace LAMMPS_NS; -using namespace FixConst; using namespace Granular_NS; +using namespace FixConst; using MathConst::MY_PI; +enum {MEAN_SURF_DISP, RADIUS_UPDATE}; + /* ---------------------------------------------------------------------- */ -FixMDRmeanSurfDisp::FixMDRmeanSurfDisp(LAMMPS *lmp, int narg, char **arg) : +FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 1; // value needs to match number of values you communicate + comm_forward = 20; // value needs to match number of values you communicate } -int FixMDRmeanSurfDisp::setmask() +int FixGranularMDR::setmask() { int mask = 0; - mask |= PRE_FORCE; + mask |= PRE_FORCE | END_OF_STEP; return mask; } -void FixMDRmeanSurfDisp::setup_pre_force(int /*vflag*/) +void FixGranularMDR::setup_pre_force(int /*vflag*/) { int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); + int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); + int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); + int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_psi = atom->find_custom("psi",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + Ro = atom->dvector[index_Ro]; + Vgeo = atom->dvector[index_Vgeo]; + Velas = atom->dvector[index_Velas]; + Vcaps = atom->dvector[index_Vcaps]; + eps_bar = atom->dvector[index_eps_bar]; + dRnumerator = atom->dvector[index_dRnumerator]; + dRdenominator = atom->dvector[index_dRdenominator]; Acon0 = atom->dvector[index_Acon0]; + Acon1 = atom->dvector[index_Acon1]; + Atot = atom->dvector[index_Atot]; + Atot_sum = atom->dvector[index_Atot_sum]; ddelta_bar = atom->dvector[index_ddelta_bar]; + psi = atom->dvector[index_psi]; + psi_b = atom->dvector[index_psi_b]; + sigmaxx = atom->dvector[index_sigmaxx]; + sigmayy = atom->dvector[index_sigmayy]; + sigmazz = atom->dvector[index_sigmazz]; + history_setup_flag = atom->dvector[index_history_setup_flag]; + contacts = atom->dvector[index_contacts]; + adhesive_length = atom->dvector[index_adhesive_length]; pre_force(0); } -int FixMDRmeanSurfDisp::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +void FixGranularMDR::setup(int /*vflag*/) { - int m = 0; - for (int i = 0; i < n; i++) { - int j = list[i]; - buf[m++] = ddelta_bar[j]; - } - return m; + int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + int index_Velas = atom->find_custom("Velas",tmp1,tmp2); + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); + int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); + int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); + int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); + int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + int index_Atot = atom->find_custom("Atot",tmp1,tmp2); + int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + int index_psi = atom->find_custom("psi",tmp1,tmp2); + int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + int index_contacts = atom->find_custom("contacts",tmp1,tmp2); + int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + Ro = atom->dvector[index_Ro]; + Vgeo = atom->dvector[index_Vgeo]; + Velas = atom->dvector[index_Velas]; + Vcaps = atom->dvector[index_Vcaps]; + eps_bar = atom->dvector[index_eps_bar]; + dRnumerator = atom->dvector[index_dRnumerator]; + dRdenominator = atom->dvector[index_dRdenominator]; + Acon0 = atom->dvector[index_Acon0]; + Acon1 = atom->dvector[index_Acon1]; + Atot = atom->dvector[index_Atot]; + Atot_sum = atom->dvector[index_Atot_sum]; + ddelta_bar = atom->dvector[index_ddelta_bar]; + psi = atom->dvector[index_psi]; + psi_b = atom->dvector[index_psi_b]; + sigmaxx = atom->dvector[index_sigmaxx]; + sigmayy = atom->dvector[index_sigmayy]; + sigmazz = atom->dvector[index_sigmazz]; + history_setup_flag = atom->dvector[index_history_setup_flag]; + contacts = atom->dvector[index_contacts]; + adhesive_length = atom->dvector[index_adhesive_length]; + + end_of_step(); } -void FixMDRmeanSurfDisp::unpack_forward_comm(int n, int first, double *buf) +void FixGranularMDR::pre_force(int) { - int m = 0; - int last = first + n; - for (int i = first; i < last; i++) { - ddelta_bar[i] = buf[m++]; - } + radius_update(); + mean_surf_disp(); } -void FixMDRmeanSurfDisp::pre_force(int) +void FixGranularMDR::radius_update() +{ + PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); + class GranularModel* model; + class GranularModel** models_list = pair->models_list; + class GranSubModNormalMDR* norm_model = nullptr; + for (int i = 0; i < pair->nmodels; i++) { + model = models_list[i]; + if (model->normal_model->name == "mdr") norm_model = dynamic_cast(model->normal_model); + } + if (norm_model == nullptr) error->all(FLERR, "Did not find mdr model"); + + double *radius = atom->radius; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (history_setup_flag[i] < 1e-16) { + Ro[i] = radius[i]; + Vgeo[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + Velas[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + Atot[i] = 4.0*MY_PI*pow(Ro[i],2.0); + psi[i] = 1.0; + psi_b[i] = norm_model->psi_b; + history_setup_flag[i] = 1.0; + } + sigmaxx[i] = 0.0; + sigmayy[i] = 0.0; + sigmazz[i] = 0.0; + contacts[i] = 0.0; + adhesive_length[i] = 0.0; + } + comm_stage = RADIUS_UPDATE; + comm->forward_comm(this, 20); +} + +void FixGranularMDR::mean_surf_disp() { FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); @@ -464,5 +575,116 @@ void FixMDRmeanSurfDisp::pre_force(int) } } } - comm->forward_comm(this); + + comm_stage = MEAN_SURF_DISP; + comm->forward_comm(this, 1); +} + + +int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +{ + int m = 0; + if (comm_stage == RADIUS_UPDATE) { + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = Ro[j]; // 1 + buf[m++] = Vgeo[j]; // 2 + buf[m++] = Velas[j]; // 3 + buf[m++] = Vcaps[j]; // 4 + buf[m++] = eps_bar[j]; // 5 + buf[m++] = dRnumerator[j]; // 6 + buf[m++] = dRdenominator[j]; // 7 + buf[m++] = Acon0[j]; // 8 + buf[m++] = Acon1[j]; // 9 + buf[m++] = Atot[j]; // 10 + buf[m++] = Atot_sum[j]; // 11 + buf[m++] = ddelta_bar[j]; // 12 + buf[m++] = psi[j]; // 13 + buf[m++] = psi_b[j]; // 14 + buf[m++] = sigmaxx[j]; // 15 + buf[m++] = sigmayy[j]; // 16 + buf[m++] = sigmazz[j]; // 17 + buf[m++] = history_setup_flag[j]; // 18 + buf[m++] = contacts[j]; // 19 + buf[m++] = adhesive_length[j]; // 20 + } + } else { + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = ddelta_bar[j]; + } + } + return m; +} + +void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) +{ + int m = 0; + int last = first + n; + + if (comm_stage == RADIUS_UPDATE) { + for (int i = first; i < last; i++) { + Ro[i] = buf[m++]; // 1 + Vgeo[i] = buf[m++]; // 2 + Velas[i] = buf[m++]; // 3 + Vcaps[i] = buf[m++]; // 4 + eps_bar[i] = buf[m++]; // 5 + dRnumerator[i] = buf[m++]; // 6 + dRdenominator[i] = buf[m++]; // 7 + Acon0[i] = buf[m++]; // 8 + Acon1[i] = buf[m++]; // 9 + Atot[i] = buf[m++]; // 10 + Atot_sum[i] = buf[m++]; // 11 + ddelta_bar[i] = buf[m++]; // 12 + psi[i] = buf[m++]; // 13 + psi_b[i] = buf[m++]; // 14 + sigmaxx[i] = buf[m++]; // 15 + sigmayy[i] = buf[m++]; // 16 + sigmazz[i] = buf[m++]; // 17 + history_setup_flag[i] = buf[m++]; // 18 + contacts[i] = buf[m++]; // 19 + adhesive_length[i] = buf[m++]; // 20 + } + } else { + for (int i = first; i < last; i++) { + ddelta_bar[i] = buf[m++]; + } + } +} + +void FixGranularMDR::end_of_step() +{ + // update the apparent radius of every particle + double *radius = atom->radius; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + + const double R = radius[i]; + Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; + + const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; + Vgeo[i] = std::min(Vgeoi,Vo); + + const double Afree = Atot[i] - Acon1[i]; + psi[i] = Afree/Atot[i]; + + const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); + if (psi_b[i] < psi[i]) { + if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; + } + + Velas[i] = Vo*(1.0 + eps_bar[i]); + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon0[i] = Acon1[i]; + Acon1[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + } + comm_stage = RADIUS_UPDATE; + comm->forward_comm(this, 20); } diff --git a/src/fix_mdr_radius_update.h b/src/GRANULAR/fix_granular_mdr.h similarity index 85% rename from src/fix_mdr_radius_update.h rename to src/GRANULAR/fix_granular_mdr.h index f431c0d13d..78c34b1b99 100644 --- a/src/fix_mdr_radius_update.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -13,18 +13,18 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mdr/radius/update,FixMDRradiusUpdate); +FixStyle(GRANULAR/MDR,FixGranularMDR); // clang-format on #else -#ifndef LMP_FIX_MDR_RADIUS_UPDATE_H -#define LMP_FIX_MDR_RADIUS_UPDATE_H +#ifndef LMP_FIX_GRANULAR_MDR_H +#define LMP_FIX_GRANULAR_MDR_H #include "fix.h" namespace LAMMPS_NS { -class FixMDRradiusUpdate : public Fix { +class FixGranularMDR : public Fix { public: double * Ro; double * Vgeo; @@ -47,7 +47,7 @@ class FixMDRradiusUpdate : public Fix { double * contacts; double * adhesive_length; - FixMDRradiusUpdate(class LAMMPS *, int, char **); + FixGranularMDR(class LAMMPS *, int, char **); int setmask() override; void setup(int) override; void setup_pre_force(int) override; @@ -57,7 +57,10 @@ class FixMDRradiusUpdate : public Fix { void unpack_forward_comm(int, int, double *) override; private: + int comm_stage; + void radius_update(); + void mean_surf_disp(); }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index b524488fde..23522608c8 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -504,8 +504,7 @@ void PairGranular::init_style() index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total length of adhesive contact on a particle // Initiate MDR radius update fix - modify->add_fix("fix_mdr_radius_update all mdr/radius/update"); - modify->add_fix("fix_mdr_mean_surf_disp all mdr/mean/surf/disp"); + modify->add_fix("fix_mdr all GRANULAR/MDR"); fix_flag = 1; } diff --git a/src/fix_mdr_mean_surf_disp.h b/src/fix_mdr_mean_surf_disp.h deleted file mode 100644 index daacb660e0..0000000000 --- a/src/fix_mdr_mean_surf_disp.h +++ /dev/null @@ -1,46 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS -// clang-format off -FixStyle(mdr/mean/surf/disp,FixMDRmeanSurfDisp); -// clang-format on -#else - -#ifndef LMP_FIX_MDR_MEAN_SURF_DISP_H -#define LMP_FIX_MDR_MEAN_SURF_DISP_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixMDRmeanSurfDisp : public Fix { - public: - double * Acon0; - double * ddelta_bar; - - FixMDRmeanSurfDisp(class LAMMPS *, int, char **); - int setmask() override; - void setup_pre_force(int) override; - void pre_force(int) override; // FOR MDR - int pack_forward_comm(int, int *, double *, int, int *) override; - void unpack_forward_comm(int, int, double *) override; - - private: - -}; - -} // namespace LAMMPS_NS - -#endif -#endif diff --git a/src/fix_mdr_radius_update.cpp b/src/fix_mdr_radius_update.cpp deleted file mode 100644 index 7ff883a0cf..0000000000 --- a/src/fix_mdr_radius_update.cpp +++ /dev/null @@ -1,279 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: - William Zunker (MIT), Sachith Dunatunga (MIT), - Dan Bolintineanu (SNL), Joel Clemmer (SNL) ------------------------------------------------------------------------ */ - -#include "fix_mdr_radius_update.h" - -#include "atom.h" -#include "error.h" -#include "force.h" -#include "input.h" -#include "math_const.h" -#include "memory.h" -#include "modify.h" -#include "variable.h" -#include "granular_model.h" -#include "pair_granular.h" -#include "pair.h" -#include "gran_sub_mod_normal.h" -#include "update.h" -#include "comm.h" -#include -#include - -using namespace LAMMPS_NS; -using namespace Granular_NS; -using namespace FixConst; -using MathConst::MY_PI; - -/* ---------------------------------------------------------------------- */ - -FixMDRradiusUpdate::FixMDRradiusUpdate(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) -{ - comm_forward = 20; // value needs to match number of values you communicate -} - -int FixMDRradiusUpdate::setmask() -{ - int mask = 0; - mask |= PRE_FORCE | END_OF_STEP; - return mask; -} - -void FixMDRradiusUpdate::setup_pre_force(int /*vflag*/) -{ - int tmp1, tmp2; - int index_Ro = atom->find_custom("Ro",tmp1,tmp2); - int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); - int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); - int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); - int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); - Ro = atom->dvector[index_Ro]; - Vgeo = atom->dvector[index_Vgeo]; - Velas = atom->dvector[index_Velas]; - Vcaps = atom->dvector[index_Vcaps]; - eps_bar = atom->dvector[index_eps_bar]; - dRnumerator = atom->dvector[index_dRnumerator]; - dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; - Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; - Atot_sum = atom->dvector[index_Atot_sum]; - ddelta_bar = atom->dvector[index_ddelta_bar]; - psi = atom->dvector[index_psi]; - psi_b = atom->dvector[index_psi_b]; - sigmaxx = atom->dvector[index_sigmaxx]; - sigmayy = atom->dvector[index_sigmayy]; - sigmazz = atom->dvector[index_sigmazz]; - history_setup_flag = atom->dvector[index_history_setup_flag]; - contacts = atom->dvector[index_contacts]; - adhesive_length = atom->dvector[index_adhesive_length]; - - pre_force(0); -} - -void FixMDRradiusUpdate::setup(int /*vflag*/) -{ - int tmp1, tmp2; - int index_Ro = atom->find_custom("Ro",tmp1,tmp2); - int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); - int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); - int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); - int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); - Ro = atom->dvector[index_Ro]; - Vgeo = atom->dvector[index_Vgeo]; - Velas = atom->dvector[index_Velas]; - Vcaps = atom->dvector[index_Vcaps]; - eps_bar = atom->dvector[index_eps_bar]; - dRnumerator = atom->dvector[index_dRnumerator]; - dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; - Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; - Atot_sum = atom->dvector[index_Atot_sum]; - ddelta_bar = atom->dvector[index_ddelta_bar]; - psi = atom->dvector[index_psi]; - psi_b = atom->dvector[index_psi_b]; - sigmaxx = atom->dvector[index_sigmaxx]; - sigmayy = atom->dvector[index_sigmayy]; - sigmazz = atom->dvector[index_sigmazz]; - history_setup_flag = atom->dvector[index_history_setup_flag]; - contacts = atom->dvector[index_contacts]; - adhesive_length = atom->dvector[index_adhesive_length]; - - end_of_step(); -} - -void FixMDRradiusUpdate::pre_force(int) -{ - - PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); - class GranularModel* model; - class GranularModel** models_list = pair->models_list; - class GranSubModNormalMDR* norm_model = nullptr; - for (int i = 0; i < pair->nmodels; i++) { - model = models_list[i]; - if (model->normal_model->name == "mdr") norm_model = dynamic_cast(model->normal_model); - } - if (norm_model == nullptr) error->all(FLERR, "Did not find mdr model"); - - double *radius = atom->radius; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) { - if (history_setup_flag[i] < 1e-16) { - Ro[i] = radius[i]; - Vgeo[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - Velas[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - Atot[i] = 4.0*MY_PI*pow(Ro[i],2.0); - psi[i] = 1.0; - psi_b[i] = norm_model->psi_b; - history_setup_flag[i] = 1.0; - } - sigmaxx[i] = 0.0; - sigmayy[i] = 0.0; - sigmazz[i] = 0.0; - contacts[i] = 0.0; - adhesive_length[i] = 0.0; - } - comm->forward_comm(this); -} - -int FixMDRradiusUpdate::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) -{ - int m = 0; - for (int i = 0; i < n; i++) { - int j = list[i]; - buf[m++] = Ro[j]; // 1 - buf[m++] = Vgeo[j]; // 2 - buf[m++] = Velas[j]; // 3 - buf[m++] = Vcaps[j]; // 4 - buf[m++] = eps_bar[j]; // 5 - buf[m++] = dRnumerator[j]; // 6 - buf[m++] = dRdenominator[j]; // 7 - buf[m++] = Acon0[j]; // 8 - buf[m++] = Acon1[j]; // 9 - buf[m++] = Atot[j]; // 10 - buf[m++] = Atot_sum[j]; // 11 - buf[m++] = ddelta_bar[j]; // 12 - buf[m++] = psi[j]; // 13 - buf[m++] = psi_b[j]; // 14 - buf[m++] = sigmaxx[j]; // 15 - buf[m++] = sigmayy[j]; // 16 - buf[m++] = sigmazz[j]; // 17 - buf[m++] = history_setup_flag[j]; // 18 - buf[m++] = contacts[j]; // 19 - buf[m++] = adhesive_length[j]; // 20 - } - return m; -} - -void FixMDRradiusUpdate::unpack_forward_comm(int n, int first, double *buf) -{ - int m = 0; - int last = first + n; - for (int i = first; i < last; i++) { - Ro[i] = buf[m++]; // 1 - Vgeo[i] = buf[m++]; // 2 - Velas[i] = buf[m++]; // 3 - Vcaps[i] = buf[m++]; // 4 - eps_bar[i] = buf[m++]; // 5 - dRnumerator[i] = buf[m++]; // 6 - dRdenominator[i] = buf[m++]; // 7 - Acon0[i] = buf[m++]; // 8 - Acon1[i] = buf[m++]; // 9 - Atot[i] = buf[m++]; // 10 - Atot_sum[i] = buf[m++]; // 11 - ddelta_bar[i] = buf[m++]; // 12 - psi[i] = buf[m++]; // 13 - psi_b[i] = buf[m++]; // 14 - sigmaxx[i] = buf[m++]; // 15 - sigmayy[i] = buf[m++]; // 16 - sigmazz[i] = buf[m++]; // 17 - history_setup_flag[i] = buf[m++]; // 18 - contacts[i] = buf[m++]; // 19 - adhesive_length[i] = buf[m++]; // 20 - } -} - -void FixMDRradiusUpdate::end_of_step() -{ - // update the apparent radius of every particle - double *radius = atom->radius; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) { - - const double R = radius[i]; - Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; - - const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; - Vgeo[i] = std::min(Vgeoi,Vo); - - const double Afree = Atot[i] - Acon1[i]; - psi[i] = Afree/Atot[i]; - - const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); - if (psi_b[i] < psi[i]) { - if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; - } - - Velas[i] = Vo*(1.0 + eps_bar[i]); - Vcaps[i] = 0.0; - eps_bar[i] = 0.0; - dRnumerator[i] = 0.0; - dRdenominator[i] = 0.0; - Acon0[i] = Acon1[i]; - Acon1[i] = 0.0; - Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; - } - comm->forward_comm(this); -} From d764c367c7ef89e35f20668f97b0b7a8bba0df14 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 18 Dec 2024 13:41:58 -0700 Subject: [PATCH 13/74] Reorganizing MDR fix --- src/GRANULAR/fix_granular_mdr.cpp | 430 ++++++++++++++++-------------- src/GRANULAR/fix_granular_mdr.h | 3 + src/GRANULAR/pair_granular.h | 1 - 3 files changed, 240 insertions(+), 194 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 3f955d8906..b9c245416f 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -57,6 +57,8 @@ FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : comm_forward = 20; // value needs to match number of values you communicate } +/* ---------------------------------------------------------------------- */ + int FixGranularMDR::setmask() { int mask = 0; @@ -64,6 +66,8 @@ int FixGranularMDR::setmask() return mask; } +/* ---------------------------------------------------------------------- */ + void FixGranularMDR::setup_pre_force(int /*vflag*/) { int tmp1, tmp2; @@ -111,6 +115,8 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) pre_force(0); } +/* ---------------------------------------------------------------------- */ + void FixGranularMDR::setup(int /*vflag*/) { int tmp1, tmp2; @@ -158,12 +164,147 @@ void FixGranularMDR::setup(int /*vflag*/) end_of_step(); } +/* ---------------------------------------------------------------------- */ + void FixGranularMDR::pre_force(int) { radius_update(); + + comm_stage = RADIUS_UPDATE; + comm->forward_comm(this, 20); + + calculate_contact_penalty(); mean_surf_disp(); + + auto fix_list = modify->get_fix_by_style("wall/gran/region"); + + for (int w = 0; w < fix_list.size(); w++) { + update_fix_gran_wall(fix_list[w]); + } + + comm_stage = MEAN_SURF_DISP; + comm->forward_comm(this, 1); } +/* ---------------------------------------------------------------------- */ + +int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +{ + int m = 0; + if (comm_stage == RADIUS_UPDATE) { + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = Ro[j]; // 1 + buf[m++] = Vgeo[j]; // 2 + buf[m++] = Velas[j]; // 3 + buf[m++] = Vcaps[j]; // 4 + buf[m++] = eps_bar[j]; // 5 + buf[m++] = dRnumerator[j]; // 6 + buf[m++] = dRdenominator[j]; // 7 + buf[m++] = Acon0[j]; // 8 + buf[m++] = Acon1[j]; // 9 + buf[m++] = Atot[j]; // 10 + buf[m++] = Atot_sum[j]; // 11 + buf[m++] = ddelta_bar[j]; // 12 + buf[m++] = psi[j]; // 13 + buf[m++] = psi_b[j]; // 14 + buf[m++] = sigmaxx[j]; // 15 + buf[m++] = sigmayy[j]; // 16 + buf[m++] = sigmazz[j]; // 17 + buf[m++] = history_setup_flag[j]; // 18 + buf[m++] = contacts[j]; // 19 + buf[m++] = adhesive_length[j]; // 20 + } + } else { + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = ddelta_bar[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) +{ + int m = 0; + int last = first + n; + + if (comm_stage == RADIUS_UPDATE) { + for (int i = first; i < last; i++) { + Ro[i] = buf[m++]; // 1 + Vgeo[i] = buf[m++]; // 2 + Velas[i] = buf[m++]; // 3 + Vcaps[i] = buf[m++]; // 4 + eps_bar[i] = buf[m++]; // 5 + dRnumerator[i] = buf[m++]; // 6 + dRdenominator[i] = buf[m++]; // 7 + Acon0[i] = buf[m++]; // 8 + Acon1[i] = buf[m++]; // 9 + Atot[i] = buf[m++]; // 10 + Atot_sum[i] = buf[m++]; // 11 + ddelta_bar[i] = buf[m++]; // 12 + psi[i] = buf[m++]; // 13 + psi_b[i] = buf[m++]; // 14 + sigmaxx[i] = buf[m++]; // 15 + sigmayy[i] = buf[m++]; // 16 + sigmazz[i] = buf[m++]; // 17 + history_setup_flag[i] = buf[m++]; // 18 + contacts[i] = buf[m++]; // 19 + adhesive_length[i] = buf[m++]; // 20 + } + } else { + for (int i = first; i < last; i++) { + ddelta_bar[i] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixGranularMDR::end_of_step() +{ + // update the apparent radius of every particle + double *radius = atom->radius; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + + const double R = radius[i]; + Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; + + const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); + const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; + Vgeo[i] = std::min(Vgeoi,Vo); + + const double Afree = Atot[i] - Acon1[i]; + psi[i] = Afree/Atot[i]; + + const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); + if (psi_b[i] < psi[i]) { + if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; + } + + Velas[i] = Vo*(1.0 + eps_bar[i]); + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon0[i] = Acon1[i]; + Acon1[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + } + comm_stage = RADIUS_UPDATE; + comm->forward_comm(this, 20); +} + + +/* ---------------------------------------------------------------------- + calculate updated radius for atoms +------------------------------------------------------------------------- */ + void FixGranularMDR::radius_update() { PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); @@ -195,11 +336,13 @@ void FixGranularMDR::radius_update() contacts[i] = 0.0; adhesive_length[i] = 0.0; } - comm_stage = RADIUS_UPDATE; - comm->forward_comm(this, 20); } -void FixGranularMDR::mean_surf_disp() +/* ---------------------------------------------------------------------- + ... +------------------------------------------------------------------------- */ + +void FixGranularMDR::calculate_contact_penalty() { FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); @@ -207,7 +350,7 @@ void FixGranularMDR::mean_surf_disp() const int size_history = pair->get_size_history(); - { + int i,j,k,lv1,ii,jj,inum,jnum,itype,jtype,ktype; int *ilist,*jlist,*numneigh,**firstneigh; @@ -354,10 +497,22 @@ void FixGranularMDR::mean_surf_disp() } } } - } +} + + +/* ---------------------------------------------------------------------- + ... +------------------------------------------------------------------------- */ + +void FixGranularMDR::mean_surf_disp() +{ + FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); + PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); + NeighList * list = pair->list; + + const int size_history = pair->get_size_history(); - { int i,j,k,ii,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; @@ -491,200 +646,89 @@ void FixGranularMDR::mean_surf_disp() } } - auto fix_list = modify->get_fix_by_style("wall/gran/region"); +/* ---------------------------------------------------------------------- + Update instance of fix gran/wall +------------------------------------------------------------------------- */ - for (int w = 0; w < fix_list.size(); w++) { - - FixWallGranRegion* fix = dynamic_cast(fix_list[w]); - GranularModel * model = fix->model; - Region * region = fix->region; - - { - int i, m, nc, iwall; - double vwall[3]; - bool touchflag = false; - - int history_update = 1; - model->history_update = history_update; - - int regiondynamic = region->dynamic_check(); - if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 0.0; - - double **x = atom->x; - double *radius = atom->radius; - int *mask = atom->mask; - int nlocal = atom->nlocal; - - if (regiondynamic) { - region->prematch(); - region->set_velocity(); - } - - if (fix->peratom_flag) fix->clear_stored_contacts(); - - model->radj = 0.0; - - for (i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - if (! region->match(x[i][0], x[i][1], x[i][2])) continue; - - nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); - - if (nc == 0) { - fix->ncontact[i] = 0; - continue; - } - if (nc == 1) { - fix->c2r[0] = 0; - iwall = region->contact[0].iwall; - if (fix->ncontact[i] == 0) { - fix->ncontact[i] = 1; - fix->walls[i][0] = iwall; - for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; - } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) - fix->update_contacts(i, nc); - } else - fix->update_contacts(i, nc); - - - // process current contacts - for (int ic = 0; ic < nc; ic++) { - - // Reset model and copy initial geometric data - model->dx[0] = region->contact[ic].delx; - model->dx[1] = region->contact[ic].dely; - model->dx[2] = region->contact[ic].delz; - model->radi = radius[i]; - model->radj = region->contact[ic].radius; - model->r = region->contact[ic].r; - - if (model->beyond_contact) model->touch = fix->history_many[i][fix->c2r[ic]][0]; - - touchflag = model->check_contact(); - - const double wij = 1.0; - - if (Acon0[i] != 0.0) { - const double delta = model->radsum - model->r; - const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; - const double ddelta = delta - delta_offset0; - const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; - } - } - } - } - } - - comm_stage = MEAN_SURF_DISP; - comm->forward_comm(this, 1); -} - - -int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) +void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) { - int m = 0; - if (comm_stage == RADIUS_UPDATE) { - for (int i = 0; i < n; i++) { - int j = list[i]; - buf[m++] = Ro[j]; // 1 - buf[m++] = Vgeo[j]; // 2 - buf[m++] = Velas[j]; // 3 - buf[m++] = Vcaps[j]; // 4 - buf[m++] = eps_bar[j]; // 5 - buf[m++] = dRnumerator[j]; // 6 - buf[m++] = dRdenominator[j]; // 7 - buf[m++] = Acon0[j]; // 8 - buf[m++] = Acon1[j]; // 9 - buf[m++] = Atot[j]; // 10 - buf[m++] = Atot_sum[j]; // 11 - buf[m++] = ddelta_bar[j]; // 12 - buf[m++] = psi[j]; // 13 - buf[m++] = psi_b[j]; // 14 - buf[m++] = sigmaxx[j]; // 15 - buf[m++] = sigmayy[j]; // 16 - buf[m++] = sigmazz[j]; // 17 - buf[m++] = history_setup_flag[j]; // 18 - buf[m++] = contacts[j]; // 19 - buf[m++] = adhesive_length[j]; // 20 - } - } else { - for (int i = 0; i < n; i++) { - int j = list[i]; - buf[m++] = ddelta_bar[j]; - } - } - return m; -} + FixWallGranRegion* fix = dynamic_cast(fix_in); + GranularModel * model = fix->model; + Region * region = fix->region; -void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) -{ - int m = 0; - int last = first + n; + const int size_history = model->size_history; - if (comm_stage == RADIUS_UPDATE) { - for (int i = first; i < last; i++) { - Ro[i] = buf[m++]; // 1 - Vgeo[i] = buf[m++]; // 2 - Velas[i] = buf[m++]; // 3 - Vcaps[i] = buf[m++]; // 4 - eps_bar[i] = buf[m++]; // 5 - dRnumerator[i] = buf[m++]; // 6 - dRdenominator[i] = buf[m++]; // 7 - Acon0[i] = buf[m++]; // 8 - Acon1[i] = buf[m++]; // 9 - Atot[i] = buf[m++]; // 10 - Atot_sum[i] = buf[m++]; // 11 - ddelta_bar[i] = buf[m++]; // 12 - psi[i] = buf[m++]; // 13 - psi_b[i] = buf[m++]; // 14 - sigmaxx[i] = buf[m++]; // 15 - sigmayy[i] = buf[m++]; // 16 - sigmazz[i] = buf[m++]; // 17 - history_setup_flag[i] = buf[m++]; // 18 - contacts[i] = buf[m++]; // 19 - adhesive_length[i] = buf[m++]; // 20 - } - } else { - for (int i = first; i < last; i++) { - ddelta_bar[i] = buf[m++]; - } - } -} + int i, m, nc, iwall; + double vwall[3]; + bool touchflag = false; -void FixGranularMDR::end_of_step() -{ - // update the apparent radius of every particle + int history_update = 1; + model->history_update = history_update; + + int regiondynamic = region->dynamic_check(); + if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 00; + + double **x = atom->x; double *radius = atom->radius; + int *mask = atom->mask; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - - const double R = radius[i]; - Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; - - const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; - Vgeo[i] = std::min(Vgeoi,Vo); - - const double Afree = Atot[i] - Acon1[i]; - psi[i] = Afree/Atot[i]; - - const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); - if (psi_b[i] < psi[i]) { - if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; - } - - Velas[i] = Vo*(1.0 + eps_bar[i]); - Vcaps[i] = 0.0; - eps_bar[i] = 0.0; - dRnumerator[i] = 0.0; - dRdenominator[i] = 0.0; - Acon0[i] = Acon1[i]; - Acon1[i] = 0.0; - Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; + if (regiondynamic) { + region->prematch(); + region->set_velocity(); + } + + if (fix->peratom_flag) fix->clear_stored_contacts(); + + model->radj = 0.0; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (! region->match(x[i][0], x[i][1], x[i][2])) continue; + + nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); + + if (nc == 0) { + fix->ncontact[i] = 0; + continue; + } + if (nc == 1) { + fix->c2r[0] = 0; + iwall = region->contact[0].iwall; + if (fix->ncontact[i] == 0) { + fix->ncontact[i] = 1; + fix->walls[i][0] = iwall; + for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; + } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + fix->update_contacts(i, nc); + } else + fix->update_contacts(i, nc); + + + // process current contacts + for (int ic = 0; ic < nc; ic++) { + + // Reset model and copy initial geometric data + model->dx[0] = region->contact[ic].delx; + model->dx[1] = region->contact[ic].dely; + model->dx[2] = region->contact[ic].delz; + model->radi = radius[i]; + model->radj = region->contact[ic].radius; + model->r = region->contact[ic].r; + + if (model->beyond_contact) model->touch = fix->history_many[i][fix->c2r[ic]][0]; + + touchflag = model->check_contact(); + + const double wij = 1.0; + + if (Acon0[i] != 0.0) { + const double delta = model->radsum - model->r; + const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; + const double ddelta = delta - delta_offset0; + const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; + ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; + } + } } - comm_stage = RADIUS_UPDATE; - comm->forward_comm(this, 20); } diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 78c34b1b99..149bb61ec7 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -61,6 +61,9 @@ class FixGranularMDR : public Fix { void radius_update(); void mean_surf_disp(); + void calculate_contact_penalty(); + void update_fix_gran_wall(Fix*); + }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 199431afe3..490133be09 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -55,7 +55,6 @@ class PairGranular : public Pair { class FixStoreAtom * fix_store; - protected: int freeze_group_bit; int use_history; From 844d3a6cabfbd041fac3fa5bd5fbd8e7c0d8fa20 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 18 Dec 2024 17:44:12 -0700 Subject: [PATCH 14/74] Minimizing changes to pair granular --- src/GRANULAR/fix_granular_mdr.cpp | 306 ++++++++++++--------------- src/GRANULAR/fix_granular_mdr.h | 46 ++-- src/GRANULAR/gran_sub_mod_normal.cpp | 105 +++++---- src/GRANULAR/gran_sub_mod_normal.h | 7 + src/GRANULAR/pair_granular.cpp | 37 ---- src/GRANULAR/pair_granular.h | 25 --- 6 files changed, 231 insertions(+), 295 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index b9c245416f..68d9dd4e5e 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -54,7 +54,15 @@ enum {MEAN_SURF_DISP, RADIUS_UPDATE}; FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 20; // value needs to match number of values you communicate + comm_forward = 20; // value needs to match number of values you communicate + id_fix = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +FixGranularMDR::~FixGranularMDR() +{ + if (id_fix) modify->delete_fix(id_fix); } /* ---------------------------------------------------------------------- */ @@ -68,13 +76,16 @@ int FixGranularMDR::setmask() /* ---------------------------------------------------------------------- */ -void FixGranularMDR::setup_pre_force(int /*vflag*/) +void FixGranularMDR::post_constructor() { int tmp1, tmp2; + id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); + modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); + int index_Ro = atom->find_custom("Ro",tmp1,tmp2); + int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); @@ -85,12 +96,13 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); int index_psi = atom->find_custom("psi",tmp1,tmp2); int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); int index_contacts = atom->find_custom("contacts",tmp1,tmp2); int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + Ro = atom->dvector[index_Ro]; Vgeo = atom->dvector[index_Vgeo]; Velas = atom->dvector[index_Velas]; @@ -111,7 +123,12 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) history_setup_flag = atom->dvector[index_history_setup_flag]; contacts = atom->dvector[index_contacts]; adhesive_length = atom->dvector[index_adhesive_length]; +} +/* ---------------------------------------------------------------------- */ + +void FixGranularMDR::setup_pre_force(int /*vflag*/) +{ pre_force(0); } @@ -119,48 +136,6 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) void FixGranularMDR::setup(int /*vflag*/) { - int tmp1, tmp2; - int index_Ro = atom->find_custom("Ro",tmp1,tmp2); - int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); - int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); - int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); - int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); - Ro = atom->dvector[index_Ro]; - Vgeo = atom->dvector[index_Vgeo]; - Velas = atom->dvector[index_Velas]; - Vcaps = atom->dvector[index_Vcaps]; - eps_bar = atom->dvector[index_eps_bar]; - dRnumerator = atom->dvector[index_dRnumerator]; - dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; - Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; - Atot_sum = atom->dvector[index_Atot_sum]; - ddelta_bar = atom->dvector[index_ddelta_bar]; - psi = atom->dvector[index_psi]; - psi_b = atom->dvector[index_psi_b]; - sigmaxx = atom->dvector[index_sigmaxx]; - sigmayy = atom->dvector[index_sigmayy]; - sigmazz = atom->dvector[index_sigmazz]; - history_setup_flag = atom->dvector[index_history_setup_flag]; - contacts = atom->dvector[index_contacts]; - adhesive_length = atom->dvector[index_adhesive_length]; - end_of_step(); } @@ -381,121 +356,121 @@ void FixGranularMDR::calculate_contact_penalty() double radi = radius[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - for (int jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - double radj = radius[j]; - const double delx_ij = x[j][0] - xtmp; - const double dely_ij = x[j][1] - ytmp; - const double delz_ij = x[j][2] - ztmp; - const double rsq_ij = delx_ij*delx_ij + dely_ij*dely_ij + delz_ij*delz_ij; - const double r_ij = sqrt(rsq_ij); - const double rinv_ij = 1.0/r_ij; - const double radsum_ij = radi + radj; - const double deltan_ij = radsum_ij - r_ij; - if (deltan_ij >= 0.0) { - for (int kk = jj; kk < jnum; kk++) { - k = jlist[kk]; - k &= NEIGHMASK; - ktype = type[k]; - if (kk != jj) { - const double delx_ik = x[k][0] - xtmp; - const double dely_ik = x[k][1] - ytmp; - const double delz_ik = x[k][2] - ztmp; - const double rsq_ik = delx_ik*delx_ik + dely_ik*dely_ik + delz_ik*delz_ik; - const double r_ik = sqrt(rsq_ik); - const double rinv_ik = 1.0/r_ik; - const double radk = radius[k]; - const double radsum_ik = radi + radk; - const double deltan_ik = radsum_ik - r_ik; - const double delx_jk = x[k][0] - x[j][0]; - const double dely_jk = x[k][1] - x[j][1]; - const double delz_jk = x[k][2] - x[j][2]; - const double rsq_jk = delx_jk*delx_jk + dely_jk*dely_jk + delz_jk*delz_jk; - const double r_jk = sqrt(rsq_jk); - const double rinv_jk = 1.0/r_jk; - const double radsum_jk = radj + radk; - const double deltan_jk = radsum_jk - r_jk; - if (deltan_ik >= 0.0 && deltan_jk >= 0.0) { + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + double radj = radius[j]; + const double delx_ij = x[j][0] - xtmp; + const double dely_ij = x[j][1] - ytmp; + const double delz_ij = x[j][2] - ztmp; + const double rsq_ij = delx_ij*delx_ij + dely_ij*dely_ij + delz_ij*delz_ij; + const double r_ij = sqrt(rsq_ij); + const double rinv_ij = 1.0/r_ij; + const double radsum_ij = radi + radj; + const double deltan_ij = radsum_ij - r_ij; + if (deltan_ij >= 0.0) { + for (int kk = jj; kk < jnum; kk++) { + k = jlist[kk]; + k &= NEIGHMASK; + ktype = type[k]; + if (kk != jj) { + const double delx_ik = x[k][0] - xtmp; + const double dely_ik = x[k][1] - ytmp; + const double delz_ik = x[k][2] - ztmp; + const double rsq_ik = delx_ik*delx_ik + dely_ik*dely_ik + delz_ik*delz_ik; + const double r_ik = sqrt(rsq_ik); + const double rinv_ik = 1.0/r_ik; + const double radk = radius[k]; + const double radsum_ik = radi + radk; + const double deltan_ik = radsum_ik - r_ik; + const double delx_jk = x[k][0] - x[j][0]; + const double dely_jk = x[k][1] - x[j][1]; + const double delz_jk = x[k][2] - x[j][2]; + const double rsq_jk = delx_jk*delx_jk + dely_jk*dely_jk + delz_jk*delz_jk; + const double r_jk = sqrt(rsq_jk); + const double rinv_jk = 1.0/r_jk; + const double radsum_jk = radj + radk; + const double deltan_jk = radsum_jk - r_jk; + if (deltan_ik >= 0.0 && deltan_jk >= 0.0) { - // pull ij history - history_ij = &allhistory[size_history * jj]; - double * pij = &history_ij[22]; // penalty for contact i and j + // pull ij history + history_ij = &allhistory[size_history * jj]; + double * pij = &history_ij[22]; // penalty for contact i and j - // pull ik history - history_ik = &allhistory[size_history * kk]; - double * pik = &history_ik[22]; // penalty for contact i and k + // pull ik history + history_ik = &allhistory[size_history * kk]; + double * pik = &history_ik[22]; // penalty for contact i and k - // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, - // so we need to manually search to figure out the owner check if k is in the neighbor list of j - double * pjk = NULL; - int * const jklist = firstneigh[j]; - const int jknum = numneigh[j]; - for (int jk = 0; jk < jknum; jk++) { - const int kneigh = jklist[jk] & NEIGHMASK; - if (k == kneigh) { - allhistory_j = firsthistory[j]; - history_jk = &allhistory_j[size_history * jk]; - pjk = &history_jk[22]; // penalty for contact j and k + // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, + // so we need to manually search to figure out the owner check if k is in the neighbor list of j + double * pjk = NULL; + int * const jklist = firstneigh[j]; + const int jknum = numneigh[j]; + for (int jk = 0; jk < jknum; jk++) { + const int kneigh = jklist[jk] & NEIGHMASK; + if (k == kneigh) { + allhistory_j = firsthistory[j]; + history_jk = &allhistory_j[size_history * jk]; + pjk = &history_jk[22]; // penalty for contact j and k + break; + } + } + + // check if j is in the neighbor list of k + if (pjk == NULL) { + int * const kjlist = firstneigh[k]; + const int kjnum = numneigh[k]; + for (int kj = 0; kj < kjnum; kj++) { + const int jneigh = kjlist[kj] & NEIGHMASK; + if (j == jneigh) { + allhistory_k = firsthistory[k]; + history_kj = &allhistory_k[size_history * kj]; + pjk = &history_kj[22]; // penalty for contact j and k break; } } + } - // check if j is in the neighbor list of k - if (pjk == NULL) { - int * const kjlist = firstneigh[k]; - const int kjnum = numneigh[k]; - for (int kj = 0; kj < kjnum; kj++) { - const int jneigh = kjlist[kj] & NEIGHMASK; - if (j == jneigh) { - allhistory_k = firsthistory[k]; - history_kj = &allhistory_k[size_history * kj]; - pjk = &history_kj[22]; // penalty for contact j and k - break; - } - } - } - - std::vector distances = {r_ij,r_ik,r_jk}; - auto maxElement = std::max_element(distances.begin(), distances.end()); - double maxValue = *maxElement; - int maxIndex = std::distance(distances.begin(), maxElement); - if (maxIndex == 0) { // the central particle is k - const double enx_ki = -delx_ik * rinv_ik; - const double eny_ki = -dely_ik * rinv_ik; - const double enz_ki = -delz_ik * rinv_ik; - const double enx_kj = -delx_jk * rinv_jk; - const double eny_kj = -dely_jk * rinv_jk; - const double enz_kj = -delz_jk * rinv_jk; - const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); - pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); - } else if (maxIndex == 1) { // the central particle is j - const double enx_ji = -delx_ij * rinv_ij; - const double eny_ji = -dely_ij * rinv_ij; - const double enz_ji = -delz_ij * rinv_ij; - const double enx_jk = delx_jk * rinv_jk; - const double eny_jk = dely_jk * rinv_jk; - const double enz_jk = delz_jk * rinv_jk; - const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); - pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); - } else { // the central particle is i - if (j < atom->nlocal || k < atom->nlocal) { - const double enx_ij = delx_ij * rinv_ij; - const double eny_ij = dely_ij * rinv_ij; - const double enz_ij = delz_ij * rinv_ij; - const double enx_ik = delx_ik * rinv_ik; - const double eny_ik = dely_ik * rinv_ik; - const double enz_ik = delz_ik * rinv_ik; - const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); - pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0)) ); - } + std::vector distances = {r_ij,r_ik,r_jk}; + auto maxElement = std::max_element(distances.begin(), distances.end()); + double maxValue = *maxElement; + int maxIndex = std::distance(distances.begin(), maxElement); + if (maxIndex == 0) { // the central particle is k + const double enx_ki = -delx_ik * rinv_ik; + const double eny_ki = -dely_ik * rinv_ik; + const double enz_ki = -delz_ik * rinv_ik; + const double enx_kj = -delx_jk * rinv_jk; + const double eny_kj = -dely_jk * rinv_jk; + const double enz_kj = -delz_jk * rinv_jk; + const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); + pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); + } else if (maxIndex == 1) { // the central particle is j + const double enx_ji = -delx_ij * rinv_ij; + const double eny_ji = -dely_ij * rinv_ij; + const double enz_ji = -delz_ij * rinv_ij; + const double enx_jk = delx_jk * rinv_jk; + const double eny_jk = dely_jk * rinv_jk; + const double enz_jk = delz_jk * rinv_jk; + const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); + pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); + } else { // the central particle is i + if (j < atom->nlocal || k < atom->nlocal) { + const double enx_ij = delx_ij * rinv_ij; + const double eny_ij = dely_ij * rinv_ij; + const double enz_ij = delz_ij * rinv_ij; + const double enx_ik = delx_ik * rinv_ik; + const double eny_ik = dely_ik * rinv_ik; + const double enz_ik = delz_ik * rinv_ik; + const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); + pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); } } } } } } + } } } @@ -511,16 +486,12 @@ void FixGranularMDR::mean_surf_disp() NeighList * list = pair->list; const int size_history = pair->get_size_history(); - - int i,j,k,ii,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; int *touch,**firsttouch; double *history,*allhistory,**firsthistory; bool touchflag = false; - class GranularModel* model; class GranularModel** models_list = pair->models_list; int ** types_indices = pair->types_indices; @@ -530,7 +501,6 @@ void FixGranularMDR::mean_surf_disp() double *radius = atom->radius; int nlocal = atom->nlocal; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -657,11 +627,9 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) Region * region = fix->region; const int size_history = model->size_history; - int i, m, nc, iwall; double vwall[3]; bool touchflag = false; - int history_update = 1; model->history_update = history_update; @@ -688,21 +656,21 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); - if (nc == 0) { - fix->ncontact[i] = 0; - continue; - } - if (nc == 1) { - fix->c2r[0] = 0; - iwall = region->contact[0].iwall; - if (fix->ncontact[i] == 0) { - fix->ncontact[i] = 1; - fix->walls[i][0] = iwall; - for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; - } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) - fix->update_contacts(i, nc); - } else + if (nc == 0) { + fix->ncontact[i] = 0; + continue; + } + if (nc == 1) { + fix->c2r[0] = 0; + iwall = region->contact[0].iwall; + if (fix->ncontact[i] == 0) { + fix->ncontact[i] = 1; + fix->walls[i][0] = iwall; + for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; + } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) fix->update_contacts(i, nc); + } else + fix->update_contacts(i, nc); // process current contacts diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 149bb61ec7..319300cc7b 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -26,44 +26,46 @@ namespace LAMMPS_NS { class FixGranularMDR : public Fix { public: - double * Ro; - double * Vgeo; - double * Velas; - double * Vcaps; - double * eps_bar; - double * dRnumerator; - double * dRdenominator; - double * Acon0; - double * Acon1; - double * Atot; - double * Atot_sum; - double * ddelta_bar; - double * psi; - double * psi_b; - double * sigmaxx; - double * sigmayy; - double * sigmazz; - double * history_setup_flag; - double * contacts; - double * adhesive_length; - FixGranularMDR(class LAMMPS *, int, char **); + ~FixGranularMDR() override; int setmask() override; + void post_constructor() override; void setup(int) override; void setup_pre_force(int) override; void pre_force(int) override; - void end_of_step() override; // FOR MDR + void end_of_step() override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; private: int comm_stage; + char *id_fix; void radius_update(); void mean_surf_disp(); void calculate_contact_penalty(); void update_fix_gran_wall(Fix*); + double *Ro; // initial radius + double *Vgeo; // geometric particle volume of apparent particle afterremoving spherical cap volume + double *Velas; // particle volume from linear elasticity + double *Vcaps; // spherical cap volume from intersection of apparentradius particle and contact planes + double *eps_bar; // volume-averaged infinitesimal strain tensor + double *dRnumerator; // summation of numerator terms in calculation of dR + double *dRdenominator; // summation of denominator terms in calculation of dR + double *Acon0; // total area involved in contacts: Acon^{n} + double *Acon1; // total area involved in contacts: Acon^{n+1} + double *Atot; // total particle area + double *Atot_sum; // running sum of contact area minus cap area + double *ddelta_bar; // change in mean surface displacement + double *psi; // ratio of free surface area to total surface area + double *psi_b; // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THEINPUT SCRIPT + double *sigmaxx; // xx-component of the stress tensor, not necessary forforce calculation + double *sigmayy; // yy-component of the stress tensor, not necessary forforce calculation + double *sigmazz; // zz-component of the stress tensor, not necessary forforce calculation + double *history_setup_flag; // flag to check if history variables have beeninitialized + double *contacts; // total contacts on particle + double *adhesive_length; // total length of adhesive contact on a particle }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 43e77b1c4e..9eddc827ff 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -13,12 +13,13 @@ #include "gran_sub_mod_normal.h" +#include "atom.h" #include "error.h" +#include "citeme.h" #include "granular_model.h" #include "math_const.h" -#include "atom.h" +#include "modify.h" #include "update.h" -#include "citeme.h" #include #include @@ -414,6 +415,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution contact_radius_flag = 1; size_history = 26; + fix_mdr_flag = 0; nondefault_history_transfer = 1; transfer_history_factor = new double[size_history]; @@ -425,6 +427,14 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ +GranSubModNormalMDR::~GranSubModNormalMDR() +{ + if (fix_mdr_flag) + modify->delete_fix("MDR"); +} + +/* ---------------------------------------------------------------------- */ + void GranSubModNormalMDR::coeffs_to_local() { E = coeffs[0]; // Young's modulus @@ -444,6 +454,57 @@ void GranSubModNormalMDR::coeffs_to_local() /* ---------------------------------------------------------------------- */ +void GranSubModNormalMDR::init() +{ + if (!fix_mdr_flag) { + if (modify->get_fix_by_style("MDR").size() == 0) + modify->add_fix("MDR all GRANULAR/MDR"); + fix_mdr_flag = 1; + } + + // initialize particle history variables + int tmp1, tmp2; + int index_Ro = atom->find_custom("Ro", tmp1, tmp2); // initial radius + int index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes + int index_Vgeo = atom->find_custom("Vgeo", tmp1, tmp2); // geometric particle volume of apparent particle after removing spherical cap volume + int index_Velas = atom->find_custom("Velas", tmp1, tmp2); // particle volume from linear elasticity + int index_eps_bar = atom->find_custom("eps_bar", tmp1, tmp2); // volume-averaged infinitesimal strain tensor + int index_dRnumerator = atom->find_custom("dRnumerator", tmp1, tmp2); // summation of numerator terms in calculation of dR + int index_dRdenominator = atom->find_custom("dRdenominator", tmp1, tmp2); // summation of denominator terms in calculation of dR + int index_Acon0 = atom->find_custom("Acon0", tmp1, tmp2); // total area involved in contacts: Acon^{n} + int index_Acon1 = atom->find_custom("Acon1", tmp1, tmp2); // total area involved in contacts: Acon^{n+1} + int index_Atot = atom->find_custom("Atot", tmp1, tmp2); // total particle area + int index_Atot_sum = atom->find_custom("Atot_sum", tmp1, tmp2); // running sum of contact area minus cap area + int index_ddelta_bar = atom->find_custom("ddelta_bar", tmp1, tmp2); // change in mean surface displacement + int index_psi = atom->find_custom("psi", tmp1, tmp2); // ratio of free surface area to total surface area + int index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); // xx-component of the stress tensor, not necessary for force calculation + int index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); // yy-component of the stress tensor, not necessary for force calculation + int index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); // zz-component of the stress tensor, not necessary for force calculation + int index_contacts = atom->find_custom("contacts", tmp1, tmp2); // total contacts on particle + int index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); // total contacts on particle + + Rinitial = atom->dvector[index_Ro]; + Vgeo = atom->dvector[index_Vgeo]; + Velas = atom->dvector[index_Velas]; + Vcaps = atom->dvector[index_Vcaps]; + eps_bar = atom->dvector[index_eps_bar]; + dRnumerator = atom->dvector[index_dRnumerator]; + dRdenominator = atom->dvector[index_dRdenominator]; + Acon0 = atom->dvector[index_Acon0]; + Acon1 = atom->dvector[index_Acon1]; + Atot = atom->dvector[index_Atot]; + Atot_sum = atom->dvector[index_Atot_sum]; + ddelta_bar = atom->dvector[index_ddelta_bar]; + psi = atom->dvector[index_psi]; + sigmaxx = atom->dvector[index_sigmaxx]; + sigmayy = atom->dvector[index_sigmayy]; + sigmazz = atom->dvector[index_sigmazz]; + contacts = atom->dvector[index_contacts]; + adhesive_length = atom->dvector[index_adhesive_length]; +} + +/* ---------------------------------------------------------------------- */ + double GranSubModNormalMDR::calculate_forces() { @@ -507,46 +568,6 @@ double GranSubModNormalMDR::calculate_forces() const int deltap_offset_0 = 24; const int deltap_offset_1 = 25; - - // initialize particle history variables - int tmp1, tmp2; - int index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes - int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity - int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor - int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR - int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement - int index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total contacts on particle - double * Rinitial = atom->dvector[index_Ro]; - double * Vgeo = atom->dvector[index_Vgeo]; - double * Velas = atom->dvector[index_Velas]; - double * Vcaps = atom->dvector[index_Vcaps]; - double * eps_bar = atom->dvector[index_eps_bar]; - double * dRnumerator = atom->dvector[index_dRnumerator]; - double * dRdenominator = atom->dvector[index_dRdenominator]; - double * Acon0 = atom->dvector[index_Acon0]; - double * Acon1 = atom->dvector[index_Acon1]; - double * Atot = atom->dvector[index_Atot]; - double * Atot_sum = atom->dvector[index_Atot_sum]; - double * ddelta_bar = atom->dvector[index_ddelta_bar]; - double * psi = atom->dvector[index_psi]; - double * sigmaxx = atom->dvector[index_sigmaxx]; - double * sigmayy = atom->dvector[index_sigmayy]; - double * sigmazz = atom->dvector[index_sigmazz]; - double * contacts = atom->dvector[index_contacts]; - double * adhesive_length = atom->dvector[index_adhesive_length]; - double * history = & gm->history[history_index]; // load in all history variables // Rigid flat placement scheme diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index bfd6121ec8..29e201245a 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -139,13 +139,20 @@ namespace Granular_NS { class GranSubModNormalMDR : public GranSubModNormal { public: GranSubModNormalMDR(class GranularModel *, class LAMMPS *); + ~GranSubModNormalMDR() override; void coeffs_to_local() override; + void init() override; double calculate_forces() override; void set_fncrit() override; double psi_b; protected: double E, nu, Y, gamma, CoR, F; + + double *Rinitial, *Vgeo, *Velas, *Vcaps, *eps_bar, *dRnumerator; + double *dRdenominator, *Acon0, *Acon1, *Atot, *Atot_sum, *ddelta_bar; + double *psi, *sigmaxx, *sigmayy, *sigmazz, *contacts, *adhesive_length; + int fix_mdr_flag; }; } // namespace Granular_NS diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 23522608c8..fe0c75a2af 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -78,8 +78,6 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp) fix_history = nullptr; fix_dummy = dynamic_cast(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY")); - - fix_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -475,41 +473,6 @@ void PairGranular::init_style() if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); } - if (model->sub_models[NORMAL]->name == "mdr") { - //Store persistent per atom quantities - if (! fix_flag) { - int tmp1, tmp2; - const char * id_fix = "MDR_PARTICLE_HISTORY_VARIABLES"; - modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); - // d2_volSums 4 --> allows an array of 4 to defined. - index_Ro = atom->find_custom("Ro",tmp1,tmp2); // initial radius - index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes - index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); // geometric particle volume of apparent particle after removing spherical cap volume - index_Velas = atom->find_custom("Velas",tmp1,tmp2); // particle volume from linear elasticity - index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); // volume-averaged infinitesimal strain tensor - index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); // summation of numerator terms in calculation of dR - index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); // summation of denominator terms in calculation of dR - index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); // total area involved in contacts: Acon^{n} - index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); // total area involved in contacts: Acon^{n+1} - index_Atot = atom->find_custom("Atot",tmp1,tmp2); // total particle area - index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); // running sum of contact area minus cap area - index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); // change in mean surface displacement - index_psi = atom->find_custom("psi",tmp1,tmp2); // ratio of free surface area to total surface area - index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THE INPUT SCRIPT - index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); // flag to check if history variables have been initialized - index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); // xx-component of the stress tensor, not necessary for force calculation - index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); // yy-component of the stress tensor, not necessary for force calculation - index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); // zz-component of the stress tensor, not necessary for force calculation - index_contacts = atom->find_custom("contacts",tmp1,tmp2); // total contacts on particle - index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); // total length of adhesive contact on a particle - - // Initiate MDR radius update fix - modify->add_fix("fix_mdr all GRANULAR/MDR"); - - fix_flag = 1; - } - } - // check for FixFreeze and set freeze_group_bit auto fixlist = modify->get_fix_by_style("^freeze"); diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 490133be09..1454291cd8 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -53,8 +53,6 @@ class PairGranular : public Pair { int **types_indices; int nmodels, maxmodels; - class FixStoreAtom * fix_store; - protected: int freeze_group_bit; int use_history; @@ -67,29 +65,6 @@ class PairGranular : public Pair { class FixDummy *fix_dummy; class FixNeighHistory *fix_history; - // MDR particle history variables - int fix_flag; - int index_Ro; - int index_Vcaps; - int index_Vgeo; - int index_Velas; - int index_eps_bar; - int index_dRnumerator; - int index_dRdenominator; - int index_Acon0; - int index_Acon1; - int index_Atot; - int index_Atot_sum; - int index_ddelta_bar; - int index_psi; - int index_psi_b; - int index_history_setup_flag; - int index_sigmaxx; - int index_sigmayy; - int index_sigmazz; - int index_contacts; - int index_adhesive_length; - // storage of rigid body masses for use in granular interactions class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none From 82b0687a15519673b26558a1ed62af46f8921110 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 18 Dec 2024 21:10:46 -0700 Subject: [PATCH 15/74] More robust dvector handling --- src/GRANULAR/fix_granular_mdr.cpp | 211 ++++++++++++++++----------- src/GRANULAR/fix_granular_mdr.h | 41 +++--- src/GRANULAR/gran_sub_mod_normal.cpp | 74 +++++----- src/GRANULAR/gran_sub_mod_normal.h | 6 +- 4 files changed, 189 insertions(+), 143 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 68d9dd4e5e..788fa1f553 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -55,6 +55,8 @@ FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { comm_forward = 20; // value needs to match number of values you communicate + create_attribute = 1; + id_fix = nullptr; } @@ -82,47 +84,26 @@ void FixGranularMDR::post_constructor() id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); - int index_Ro = atom->find_custom("Ro",tmp1,tmp2); - int index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); - int index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - int index_Velas = atom->find_custom("Velas",tmp1,tmp2); - int index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); - int index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); - int index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - int index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - int index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - int index_Atot = atom->find_custom("Atot",tmp1,tmp2); - int index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - int index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - int index_psi = atom->find_custom("psi",tmp1,tmp2); - int index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - int index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - int index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - int index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - int index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - int index_contacts = atom->find_custom("contacts",tmp1,tmp2); - int index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); - - Ro = atom->dvector[index_Ro]; - Vgeo = atom->dvector[index_Vgeo]; - Velas = atom->dvector[index_Velas]; - Vcaps = atom->dvector[index_Vcaps]; - eps_bar = atom->dvector[index_eps_bar]; - dRnumerator = atom->dvector[index_dRnumerator]; - dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; - Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; - Atot_sum = atom->dvector[index_Atot_sum]; - ddelta_bar = atom->dvector[index_ddelta_bar]; - psi = atom->dvector[index_psi]; - psi_b = atom->dvector[index_psi_b]; - sigmaxx = atom->dvector[index_sigmaxx]; - sigmayy = atom->dvector[index_sigmayy]; - sigmazz = atom->dvector[index_sigmazz]; - history_setup_flag = atom->dvector[index_history_setup_flag]; - contacts = atom->dvector[index_contacts]; - adhesive_length = atom->dvector[index_adhesive_length]; + index_Ro = atom->find_custom("Ro",tmp1,tmp2); + index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); + index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); + index_Velas = atom->find_custom("Velas",tmp1,tmp2); + index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); + index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); + index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); + index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); + index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); + index_Atot = atom->find_custom("Atot",tmp1,tmp2); + index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); + index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); + index_psi = atom->find_custom("psi",tmp1,tmp2); + index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); + index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); + index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); + index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); + index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); + index_contacts = atom->find_custom("contacts",tmp1,tmp2); + index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); } /* ---------------------------------------------------------------------- */ @@ -165,35 +146,36 @@ void FixGranularMDR::pre_force(int) int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,int * /*pbc*/) { + double **dvector = atom->dvector; int m = 0; if (comm_stage == RADIUS_UPDATE) { for (int i = 0; i < n; i++) { int j = list[i]; - buf[m++] = Ro[j]; // 1 - buf[m++] = Vgeo[j]; // 2 - buf[m++] = Velas[j]; // 3 - buf[m++] = Vcaps[j]; // 4 - buf[m++] = eps_bar[j]; // 5 - buf[m++] = dRnumerator[j]; // 6 - buf[m++] = dRdenominator[j]; // 7 - buf[m++] = Acon0[j]; // 8 - buf[m++] = Acon1[j]; // 9 - buf[m++] = Atot[j]; // 10 - buf[m++] = Atot_sum[j]; // 11 - buf[m++] = ddelta_bar[j]; // 12 - buf[m++] = psi[j]; // 13 - buf[m++] = psi_b[j]; // 14 - buf[m++] = sigmaxx[j]; // 15 - buf[m++] = sigmayy[j]; // 16 - buf[m++] = sigmazz[j]; // 17 - buf[m++] = history_setup_flag[j]; // 18 - buf[m++] = contacts[j]; // 19 - buf[m++] = adhesive_length[j]; // 20 + buf[m++] = dvector[index_Ro][j]; // 1 + buf[m++] = dvector[index_Vgeo][j]; // 2 + buf[m++] = dvector[index_Velas][j]; // 3 + buf[m++] = dvector[index_Vcaps][j]; // 4 + buf[m++] = dvector[index_eps_bar][j]; // 5 + buf[m++] = dvector[index_dRnumerator][j]; // 6 + buf[m++] = dvector[index_dRdenominator][j]; // 7 + buf[m++] = dvector[index_Acon0][j]; // 8 + buf[m++] = dvector[index_Acon1][j]; // 9 + buf[m++] = dvector[index_Atot][j]; // 10 + buf[m++] = dvector[index_Atot_sum][j]; // 11 + buf[m++] = dvector[index_ddelta_bar][j]; // 12 + buf[m++] = dvector[index_psi][j]; // 13 + buf[m++] = dvector[index_psi_b][j]; // 14 + buf[m++] = dvector[index_sigmaxx][j]; // 15 + buf[m++] = dvector[index_sigmayy][j]; // 16 + buf[m++] = dvector[index_sigmazz][j]; // 17 + buf[m++] = dvector[index_history_setup_flag][j]; // 18 + buf[m++] = dvector[index_contacts][j]; // 19 + buf[m++] = dvector[index_adhesive_length][j]; // 20 } } else { for (int i = 0; i < n; i++) { int j = list[i]; - buf[m++] = ddelta_bar[j]; + buf[m++] = dvector[index_ddelta_bar][j]; } } return m; @@ -203,35 +185,36 @@ int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_f void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) { + double **dvector = atom->dvector; int m = 0; int last = first + n; if (comm_stage == RADIUS_UPDATE) { for (int i = first; i < last; i++) { - Ro[i] = buf[m++]; // 1 - Vgeo[i] = buf[m++]; // 2 - Velas[i] = buf[m++]; // 3 - Vcaps[i] = buf[m++]; // 4 - eps_bar[i] = buf[m++]; // 5 - dRnumerator[i] = buf[m++]; // 6 - dRdenominator[i] = buf[m++]; // 7 - Acon0[i] = buf[m++]; // 8 - Acon1[i] = buf[m++]; // 9 - Atot[i] = buf[m++]; // 10 - Atot_sum[i] = buf[m++]; // 11 - ddelta_bar[i] = buf[m++]; // 12 - psi[i] = buf[m++]; // 13 - psi_b[i] = buf[m++]; // 14 - sigmaxx[i] = buf[m++]; // 15 - sigmayy[i] = buf[m++]; // 16 - sigmazz[i] = buf[m++]; // 17 - history_setup_flag[i] = buf[m++]; // 18 - contacts[i] = buf[m++]; // 19 - adhesive_length[i] = buf[m++]; // 20 + dvector[index_Ro][i] = buf[m++]; // 1 + dvector[index_Vgeo][i] = buf[m++]; // 2 + dvector[index_Velas][i] = buf[m++]; // 3 + dvector[index_Vcaps][i] = buf[m++]; // 4 + dvector[index_eps_bar][i] = buf[m++]; // 5 + dvector[index_dRnumerator][i] = buf[m++]; // 6 + dvector[index_dRdenominator][i] = buf[m++]; // 7 + dvector[index_Acon0][i] = buf[m++]; // 8 + dvector[index_Acon1][i] = buf[m++]; // 9 + dvector[index_Atot][i] = buf[m++]; // 10 + dvector[index_Atot_sum][i] = buf[m++]; // 11 + dvector[index_ddelta_bar][i] = buf[m++]; // 12 + dvector[index_psi][i] = buf[m++]; // 13 + dvector[index_psi_b][i] = buf[m++]; // 14 + dvector[index_sigmaxx][i] = buf[m++]; // 15 + dvector[index_sigmayy][i] = buf[m++]; // 16 + dvector[index_sigmazz][i] = buf[m++]; // 17 + dvector[index_history_setup_flag][i] = buf[m++]; // 18 + dvector[index_contacts][i] = buf[m++]; // 19 + dvector[index_adhesive_length][i] = buf[m++]; // 20 } } else { for (int i = first; i < last; i++) { - ddelta_bar[i] = buf[m++]; + dvector[index_ddelta_bar][i] = buf[m++]; } } } @@ -244,6 +227,21 @@ void FixGranularMDR::end_of_step() double *radius = atom->radius; int nlocal = atom->nlocal; + double *Ro = atom->dvector[index_Ro]; + double *Vgeo = atom->dvector[index_Vgeo]; + double *Velas = atom->dvector[index_Velas]; + double *Vcaps = atom->dvector[index_Vcaps]; + double *eps_bar = atom->dvector[index_eps_bar]; + double *dRnumerator = atom->dvector[index_dRnumerator]; + double *dRdenominator = atom->dvector[index_dRdenominator]; + double *Acon0 = atom->dvector[index_Acon0]; + double *Acon1 = atom->dvector[index_Acon1]; + double *Atot = atom->dvector[index_Atot]; + double *Atot_sum = atom->dvector[index_Atot_sum]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; + double *psi = atom->dvector[index_psi]; + double *psi_b = atom->dvector[index_psi_b]; + for (int i = 0; i < nlocal; i++) { const double R = radius[i]; @@ -276,6 +274,34 @@ void FixGranularMDR::end_of_step() } +/* ---------------------------------------------------------------------- + initialize values to zero, called when atom is created +------------------------------------------------------------------------- */ + +void FixGranularMDR::set_arrays(int i) +{ + atom->dvector[index_Ro][i] = 0.0; + atom->dvector[index_Vgeo][i] = 0.0; + atom->dvector[index_Velas][i] = 0.0; + atom->dvector[index_Vcaps][i] = 0.0; + atom->dvector[index_eps_bar][i] = 0.0; + atom->dvector[index_dRnumerator][i] = 0.0; + atom->dvector[index_dRdenominator][i] = 0.0; + atom->dvector[index_Acon0][i] = 0.0; + atom->dvector[index_Acon1][i] = 0.0; + atom->dvector[index_Atot][i] = 0.0; + atom->dvector[index_Atot_sum][i] = 0.0; + atom->dvector[index_ddelta_bar][i] = 0.0; + atom->dvector[index_psi][i] = 0.0; + atom->dvector[index_psi_b][i] = 0.0; + atom->dvector[index_sigmaxx][i] = 0.0; + atom->dvector[index_sigmayy][i] = 0.0; + atom->dvector[index_sigmazz][i] = 0.0; + atom->dvector[index_history_setup_flag][i] = 0.0; + atom->dvector[index_contacts][i] = 0.0; + atom->dvector[index_adhesive_length][i] = 0.0; +} + /* ---------------------------------------------------------------------- calculate updated radius for atoms ------------------------------------------------------------------------- */ @@ -295,6 +321,19 @@ void FixGranularMDR::radius_update() double *radius = atom->radius; int nlocal = atom->nlocal; + double *Ro = atom->dvector[index_Ro]; + double *Vgeo = atom->dvector[index_Vgeo]; + double *Velas = atom->dvector[index_Velas]; + double *Atot = atom->dvector[index_Atot]; + double *psi = atom->dvector[index_psi]; + double *psi_b = atom->dvector[index_psi_b]; + double *sigmaxx = atom->dvector[index_sigmaxx]; + double *sigmayy = atom->dvector[index_sigmayy]; + double *sigmazz = atom->dvector[index_sigmazz]; + double *contacts = atom->dvector[index_contacts]; + double *adhesive_length = atom->dvector[index_adhesive_length]; + double *history_setup_flag = atom->dvector[index_history_setup_flag]; + for (int i = 0; i < nlocal; i++) { if (history_setup_flag[i] < 1e-16) { Ro[i] = radius[i]; @@ -501,6 +540,9 @@ void FixGranularMDR::mean_surf_disp() double *radius = atom->radius; int nlocal = atom->nlocal; + double *Acon0 = atom->dvector[index_Acon0]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -641,6 +683,9 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) int *mask = atom->mask; int nlocal = atom->nlocal; + double *Acon0 = atom->dvector[index_Acon0]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; + if (regiondynamic) { region->prematch(); region->set_velocity(); diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 319300cc7b..4261cbbd70 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -36,6 +36,7 @@ class FixGranularMDR : public Fix { void end_of_step() override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; + void set_arrays(int) override; private: int comm_stage; @@ -46,26 +47,26 @@ class FixGranularMDR : public Fix { void calculate_contact_penalty(); void update_fix_gran_wall(Fix*); - double *Ro; // initial radius - double *Vgeo; // geometric particle volume of apparent particle afterremoving spherical cap volume - double *Velas; // particle volume from linear elasticity - double *Vcaps; // spherical cap volume from intersection of apparentradius particle and contact planes - double *eps_bar; // volume-averaged infinitesimal strain tensor - double *dRnumerator; // summation of numerator terms in calculation of dR - double *dRdenominator; // summation of denominator terms in calculation of dR - double *Acon0; // total area involved in contacts: Acon^{n} - double *Acon1; // total area involved in contacts: Acon^{n+1} - double *Atot; // total particle area - double *Atot_sum; // running sum of contact area minus cap area - double *ddelta_bar; // change in mean surface displacement - double *psi; // ratio of free surface area to total surface area - double *psi_b; // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THEINPUT SCRIPT - double *sigmaxx; // xx-component of the stress tensor, not necessary forforce calculation - double *sigmayy; // yy-component of the stress tensor, not necessary forforce calculation - double *sigmazz; // zz-component of the stress tensor, not necessary forforce calculation - double *history_setup_flag; // flag to check if history variables have beeninitialized - double *contacts; // total contacts on particle - double *adhesive_length; // total length of adhesive contact on a particle + int index_Ro; // initial radius + int index_Vgeo; // geometric particle volume of apparent particle afterremoving spherical cap volume + int index_Velas; // particle volume from linear elasticity + int index_Vcaps; // spherical cap volume from intersection of apparentradius particle and contact planes + int index_eps_bar; // volume-averaged infinitesimal strain tensor + int index_dRnumerator; // summation of numerator terms in calculation of dR + int index_dRdenominator; // summation of denominator terms in calculation of dR + int index_Acon0; // total area involved in contacts: Acon^{n} + int index_Acon1; // total area involved in contacts: Acon^{n+1} + int index_Atot; // total particle area + int index_Atot_sum; // running sum of contact area minus cap area + int index_ddelta_bar; // change in mean surface displacement + int index_psi; // ratio of free surface area to total surface area + int index_psi_b; // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THEINPUT SCRIPT + int index_sigmaxx; // xx-component of the stress tensor, not necessary forforce calculation + int index_sigmayy; // yy-component of the stress tensor, not necessary forforce calculation + int index_sigmazz; // zz-component of the stress tensor, not necessary forforce calculation + int index_history_setup_flag; // flag to check if history variables have beeninitialized + int index_contacts; // total contacts on particle + int index_adhesive_length; // total length of adhesive contact on a particle }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 9eddc827ff..855f441e84 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -464,43 +464,24 @@ void GranSubModNormalMDR::init() // initialize particle history variables int tmp1, tmp2; - int index_Ro = atom->find_custom("Ro", tmp1, tmp2); // initial radius - int index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes - int index_Vgeo = atom->find_custom("Vgeo", tmp1, tmp2); // geometric particle volume of apparent particle after removing spherical cap volume - int index_Velas = atom->find_custom("Velas", tmp1, tmp2); // particle volume from linear elasticity - int index_eps_bar = atom->find_custom("eps_bar", tmp1, tmp2); // volume-averaged infinitesimal strain tensor - int index_dRnumerator = atom->find_custom("dRnumerator", tmp1, tmp2); // summation of numerator terms in calculation of dR - int index_dRdenominator = atom->find_custom("dRdenominator", tmp1, tmp2); // summation of denominator terms in calculation of dR - int index_Acon0 = atom->find_custom("Acon0", tmp1, tmp2); // total area involved in contacts: Acon^{n} - int index_Acon1 = atom->find_custom("Acon1", tmp1, tmp2); // total area involved in contacts: Acon^{n+1} - int index_Atot = atom->find_custom("Atot", tmp1, tmp2); // total particle area - int index_Atot_sum = atom->find_custom("Atot_sum", tmp1, tmp2); // running sum of contact area minus cap area - int index_ddelta_bar = atom->find_custom("ddelta_bar", tmp1, tmp2); // change in mean surface displacement - int index_psi = atom->find_custom("psi", tmp1, tmp2); // ratio of free surface area to total surface area - int index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); // xx-component of the stress tensor, not necessary for force calculation - int index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); // yy-component of the stress tensor, not necessary for force calculation - int index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); // zz-component of the stress tensor, not necessary for force calculation - int index_contacts = atom->find_custom("contacts", tmp1, tmp2); // total contacts on particle - int index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); // total contacts on particle - - Rinitial = atom->dvector[index_Ro]; - Vgeo = atom->dvector[index_Vgeo]; - Velas = atom->dvector[index_Velas]; - Vcaps = atom->dvector[index_Vcaps]; - eps_bar = atom->dvector[index_eps_bar]; - dRnumerator = atom->dvector[index_dRnumerator]; - dRdenominator = atom->dvector[index_dRdenominator]; - Acon0 = atom->dvector[index_Acon0]; - Acon1 = atom->dvector[index_Acon1]; - Atot = atom->dvector[index_Atot]; - Atot_sum = atom->dvector[index_Atot_sum]; - ddelta_bar = atom->dvector[index_ddelta_bar]; - psi = atom->dvector[index_psi]; - sigmaxx = atom->dvector[index_sigmaxx]; - sigmayy = atom->dvector[index_sigmayy]; - sigmazz = atom->dvector[index_sigmazz]; - contacts = atom->dvector[index_contacts]; - adhesive_length = atom->dvector[index_adhesive_length]; + index_Ro = atom->find_custom("Ro", tmp1, tmp2); // initial radius + index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); // spherical cap volume from intersection of apparent radius particle and contact planes + index_Vgeo = atom->find_custom("Vgeo", tmp1, tmp2); // geometric particle volume of apparent particle after removing spherical cap volume + index_Velas = atom->find_custom("Velas", tmp1, tmp2); // particle volume from linear elasticity + index_eps_bar = atom->find_custom("eps_bar", tmp1, tmp2); // volume-averaged infinitesimal strain tensor + index_dRnumerator = atom->find_custom("dRnumerator", tmp1, tmp2); // summation of numerator terms in calculation of dR + index_dRdenominator = atom->find_custom("dRdenominator", tmp1, tmp2); // summation of denominator terms in calculation of dR + index_Acon0 = atom->find_custom("Acon0", tmp1, tmp2); // total area involved in contacts: Acon^{n} + index_Acon1 = atom->find_custom("Acon1", tmp1, tmp2); // total area involved in contacts: Acon^{n+1} + index_Atot = atom->find_custom("Atot", tmp1, tmp2); // total particle area + index_Atot_sum = atom->find_custom("Atot_sum", tmp1, tmp2); // running sum of contact area minus cap area + index_ddelta_bar = atom->find_custom("ddelta_bar", tmp1, tmp2); // change in mean surface displacement + index_psi = atom->find_custom("psi", tmp1, tmp2); // ratio of free surface area to total surface area + index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); // xx-component of the stress tensor, not necessary for force calculation + index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); // yy-component of the stress tensor, not necessary for force calculation + index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); // zz-component of the stress tensor, not necessary for force calculation + index_contacts = atom->find_custom("contacts", tmp1, tmp2); // total contacts on particle + index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); // total contacts on particle } /* ---------------------------------------------------------------------- */ @@ -524,6 +505,25 @@ double GranSubModNormalMDR::calculate_forces() // Zunker and Kamrin, 2024, Part II: https://doi.org/10.1016/j.jmps.2023.105493 // Zunker, Dunatunga, Thakur, Tang, and Kamrin, 2025: + double *Rinitial = atom->dvector[index_Ro]; + double *Vgeo = atom->dvector[index_Vgeo]; + double *Velas = atom->dvector[index_Velas]; + double *Vcaps = atom->dvector[index_Vcaps]; + double *eps_bar = atom->dvector[index_eps_bar]; + double *dRnumerator = atom->dvector[index_dRnumerator]; + double *dRdenominator = atom->dvector[index_dRdenominator]; + double *Acon0 = atom->dvector[index_Acon0]; + double *Acon1 = atom->dvector[index_Acon1]; + double *Atot = atom->dvector[index_Atot]; + double *Atot_sum = atom->dvector[index_Atot_sum]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; + double *psi = atom->dvector[index_psi]; + double *sigmaxx = atom->dvector[index_sigmaxx]; + double *sigmayy = atom->dvector[index_sigmayy]; + double *sigmazz = atom->dvector[index_sigmazz]; + double *contacts = atom->dvector[index_contacts]; + double *adhesive_length = atom->dvector[index_adhesive_length]; + const int itag_true = atom->tag[gm->i]; // true i particle tag const int jtag_true = atom->tag[gm->j]; // true j particle tag const int i_true = gm->i; // true i particle index diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 29e201245a..53ce52978c 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -149,9 +149,9 @@ namespace Granular_NS { protected: double E, nu, Y, gamma, CoR, F; - double *Rinitial, *Vgeo, *Velas, *Vcaps, *eps_bar, *dRnumerator; - double *dRdenominator, *Acon0, *Acon1, *Atot, *Atot_sum, *ddelta_bar; - double *psi, *sigmaxx, *sigmayy, *sigmazz, *contacts, *adhesive_length; + int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; + int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; + int index_psi, index_sigmaxx, index_sigmayy, index_sigmazz, index_contacts, index_adhesive_length; int fix_mdr_flag; }; From 1717840c3f0acae1554d089d390fc2a7bc2cf5e1 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 19 Dec 2024 11:38:22 -0700 Subject: [PATCH 16/74] Fixing deconstructors --- src/GRANULAR/fix_granular_mdr.cpp | 4 +++- src/GRANULAR/gran_sub_mod_normal.cpp | 12 ++++++++---- src/GRANULAR/gran_sub_mod_normal.h | 2 ++ 3 files changed, 13 insertions(+), 5 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 788fa1f553..fbcda42af2 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -64,7 +64,9 @@ FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : FixGranularMDR::~FixGranularMDR() { - if (id_fix) modify->delete_fix(id_fix); + if (id_fix && modify->nfix) + modify->delete_fix(id_fix); + delete[] id_fix; } /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 855f441e84..f08de89d42 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -416,6 +416,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : contact_radius_flag = 1; size_history = 26; fix_mdr_flag = 0; + id_fix = nullptr; nondefault_history_transfer = 1; transfer_history_factor = new double[size_history]; @@ -429,8 +430,9 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : GranSubModNormalMDR::~GranSubModNormalMDR() { - if (fix_mdr_flag) - modify->delete_fix("MDR"); + if (id_fix && modify->nfix) + modify->delete_fix(id_fix); + delete[] id_fix; } /* ---------------------------------------------------------------------- */ @@ -457,8 +459,10 @@ void GranSubModNormalMDR::coeffs_to_local() void GranSubModNormalMDR::init() { if (!fix_mdr_flag) { - if (modify->get_fix_by_style("MDR").size() == 0) - modify->add_fix("MDR all GRANULAR/MDR"); + if (modify->get_fix_by_style("GRANULAR/MDR").size() == 0) { + id_fix = utils::strdup("MDR"); + modify->add_fix(fmt::format("{} all GRANULAR/MDR", id_fix)); + } fix_mdr_flag = 1; } diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 53ce52978c..9741a24f4c 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -153,6 +153,8 @@ namespace Granular_NS { int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; int index_psi, index_sigmaxx, index_sigmayy, index_sigmazz, index_contacts, index_adhesive_length; int fix_mdr_flag; + + char *id_fix; }; } // namespace Granular_NS From 822f774fd0769d280e1ca467da821b34bc1a3bac Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 19 Dec 2024 11:50:57 -0700 Subject: [PATCH 17/74] Minor style clean ups --- src/GRANULAR/fix_wall_gran.h | 2 -- src/GRANULAR/fix_wall_gran_region.h | 14 +++++--------- src/GRANULAR/gran_sub_mod_normal.cpp | 1 - src/GRANULAR/gran_sub_mod_rolling.cpp | 2 +- src/GRANULAR/granular_model.h | 2 +- src/GRANULAR/pair_granular.cpp | 7 ------- src/GRANULAR/pair_granular.h | 2 +- 7 files changed, 8 insertions(+), 22 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 8964870b9f..85f3869ca9 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -86,8 +86,6 @@ class FixWallGran : public Fix { // store particle interactions int store; - - }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 3f6fe453f0..2e455b316e 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -46,25 +46,21 @@ class FixWallGranRegion : public FixWallGran { class Region *region; void update_contacts(int, int); + + // shear history for multiple contacts per particle + int tmax; // max # of region walls one particle can touch int *ncontact; // # of shear contacts per particle int **walls; // which wall each contact is with double ***history_many; // history per particle per contact int *c2r; // contact to region mapping - + // c2r[i] = index of Ith contact in + // region-contact[] list of contacts private: int nregion; - - // shear history for multiple contacts per particle - - - // c2r[i] = index of Ith contact in - // region-contact[] list of contacts int motion_resetflag; // used by restart to indicate that region // vel info is to be reset - - }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index f08de89d42..0f32c74f9e 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -491,7 +491,6 @@ void GranSubModNormalMDR::init() /* ---------------------------------------------------------------------- */ double GranSubModNormalMDR::calculate_forces() - { // To understand the structure of the overall code it is important to consider // the following: diff --git a/src/GRANULAR/gran_sub_mod_rolling.cpp b/src/GRANULAR/gran_sub_mod_rolling.cpp index 109bbee65d..88647c3f45 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.cpp +++ b/src/GRANULAR/gran_sub_mod_rolling.cpp @@ -46,7 +46,7 @@ GranSubModRollingNone::GranSubModRollingNone(GranularModel *gm, LAMMPS *lmp) : ------------------------------------------------------------------------- */ GranSubModRollingSDS::GranSubModRollingSDS(GranularModel *gm, LAMMPS *lmp) : - GranSubModRolling(gm, lmp), k{0.0}, mu{0.0}, gamma{0.0} + GranSubModRolling(gm, lmp) { num_coeffs = 3; size_history = 3; diff --git a/src/GRANULAR/granular_model.h b/src/GRANULAR/granular_model.h index 35364eb1a2..c514f736f7 100644 --- a/src/GRANULAR/granular_model.h +++ b/src/GRANULAR/granular_model.h @@ -74,7 +74,7 @@ class GranularModel : protected Pointers { int beyond_contact, limit_damping, history_update; ContactType contact_type; - // Particle indices + // Particle identifiers int i, j, itype, jtype; // History variables diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index fe0c75a2af..5cc9ddf2bc 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -708,8 +708,6 @@ double PairGranular::single(int i, int j, int itype, int jtype, class GranularModel* model = models_list[types_indices[itype][jtype]]; - - // Reset model and copy initial geometric data double **x = atom->x; double *radius = atom->radius; @@ -932,8 +930,3 @@ void PairGranular::prune_models() nmodels -= 1; } } - -size_t PairGranular::get_size_history() const -{ - return size_history; -} diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 1454291cd8..c3f51a4a97 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -46,7 +46,7 @@ class PairGranular : public Pair { double memory_usage() override; double atom2cut(int) override; double radii2cut(double, double) override; - size_t get_size_history() const; + int get_size_history() const { return size_history; } // granular models class Granular_NS::GranularModel** models_list; From 8c6a1f01f50cf4ea3eadf96c617401157d8c97bd Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 20 Dec 2024 16:49:43 -0700 Subject: [PATCH 18/74] Misc cleanups to MDR normal submod --- src/GRANULAR/gran_sub_mod_normal.cpp | 57 ++++++++++------------------ src/GRANULAR/gran_sub_mod_normal.h | 4 +- 2 files changed, 24 insertions(+), 37 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 0f32c74f9e..09aea9f1b3 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -27,15 +27,14 @@ using namespace LAMMPS_NS; using namespace Granular_NS; - -using MathConst::MY_2PI; -using MathConst::MY_PI; +using namespace MathConst; static constexpr double PI27SQ = 266.47931882941264802866; // 27*PI**2 static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) static constexpr double FOURTHIRDS = (4.0 / 3.0); // 4/3 +static constexpr double FIVETHIRDS = (5.0 / 3.0); // 5/3 static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) static const char cite_mdr[] = @@ -412,7 +411,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : { if (lmp->citeme) lmp->citeme->add(cite_mdr); - num_coeffs = 6; // Young's Modulus, Poisson's ratio, yield stress, effective surface energy, psi_b, coefficent of restitution + num_coeffs = 6; contact_radius_flag = 1; size_history = 26; fix_mdr_flag = 0; @@ -420,7 +419,6 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : nondefault_history_transfer = 1; transfer_history_factor = new double[size_history]; - //transfer_history_factor[0] = +1; for (int i = 0; i < size_history; i++) { transfer_history_factor[i] = +1; } @@ -452,6 +450,10 @@ void GranSubModNormalMDR::coeffs_to_local() if (gamma < 0.0) error->all(FLERR, "Illegal MDR normal model, effective surface energy must be greater than or equal to 0"); if (psi_b < 0.0 || psi_b > 1.0) error->all(FLERR, "Illegal MDR normal model, psi_b must be between 0 and 1.0"); if (CoR < 0.0 || CoR > 1.0) error->all(FLERR, "Illegal MDR normal model, coefficent of restitution must be between 0 and 1.0"); + + G = E / (2.0 * (1.0 + nu)); // shear modulus + kappa = E / (3.0 * (1.0 - 2.0 * nu)); // bulk modulus + Eeff = E / (1.0 - pow(nu, 2.0)); // composite plane strain modulus } /* ---------------------------------------------------------------------- */ @@ -584,23 +586,12 @@ double GranSubModNormalMDR::calculate_forces() if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; deltamax = *deltamax_offset; + double overlap_limit = 0.75; for (int contactSide = 0; contactSide < 2; contactSide++) { - double * delta_offset; - double * deltao_offset; - double * delta_MDR_offset; - double * delta_BULK_offset; - double * deltamax_MDR_offset; - double * Yflag_offset; - double * deltaY_offset; - double * cA_offset; - double * aAdh_offset; - double * Ac_offset; - double * eps_bar_offset; - double * penalty_offset; - double * deltap_offset; - - double overlap_limit = 0.75; + double *delta_offset, *deltao_offset, *delta_MDR_offset, *delta_BULK_offset; + double *deltamax_MDR_offset, *Yflag_offset, *deltaY_offset, *cA_offset, *aAdh_offset; + double *Ac_offset, *eps_bar_offset, *penalty_offset, *deltap_offset; if (contactSide == 0) { if (gm->contact_type == PAIR) { @@ -620,12 +611,11 @@ double GranSubModNormalMDR::calculate_forces() i0 = gm->i; i1 = gm->j; - double delta_geo; - double delta_geo_alt; - double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); - double delta_geoOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); - (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1,delta_geoOpt2); - (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + double delta_geo, delta_geo_alt; + double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); + double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); + (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); + (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); if (delta_geo/gm->radi > overlap_limit) { delta_geo = gm->radi*overlap_limit; @@ -697,12 +687,7 @@ double GranSubModNormalMDR::calculate_forces() const int i = gm->i; const int j = gm->j; - // material and geometric property definitions - // E, nu, Y gamma , psi_b, and CoR are already defined. - const double G = E/(2.0*(1.0+nu)); // shear modulus - const double kappa = E/(3.0*(1.0-2.0*nu)); // bulk modulus - const double Eeff = E/(1.0-pow(nu,2.0)); // composite plane strain modulus - + // geometric property definitions const double Ro = Rinitial[i]; // initial radius const double R = gm->radi; // apparent radius @@ -787,11 +772,11 @@ double GranSubModNormalMDR::calculate_forces() } else { const double lmax = sqrt(2.0*MY_PI*aAdh*gamma/Eeff); g_aAdh = A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh,2.0)); - const double acrit = (-((pow(B,2)*gamma*MY_PI)/(pow(A,2)*Eeff)) + (pow(2,0.3333333333333333)*pow(B,4)*pow(gamma,2)*pow(MY_PI,1.6666666666666667))/ + const double acrit = (-((pow(B,2)*gamma*MY_PI)/(pow(A,2)*Eeff)) + (pow(2,THIRD)*pow(B,4)*pow(gamma,2)*pow(MY_PI,FIVETHIRDS))/ (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/pow(Eeff,2),0.3333333333333333)) + (pow(MY_PI/2.,0.3333333333333333)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - + 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/pow(Eeff,2),THIRD)) + (pow(MY_PI/2.,THIRD)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/ - pow(Eeff,2),0.3333333333333333))/pow(A,2))/6; + pow(Eeff,2),THIRD))/pow(A,2))/6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 const double deltaeAdh = g_aAdh; @@ -819,7 +804,7 @@ double GranSubModNormalMDR::calculate_forces() } dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(MY_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); aAdh_tmp = aAdh_tmp - fa/dfda; - fa2 = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + fa2 = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - (A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0))); if (abs(fa-fa2) < error2) { break; } diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 9741a24f4c..855ae67965 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -147,7 +147,9 @@ namespace Granular_NS { double psi_b; protected: - double E, nu, Y, gamma, CoR, F; + double E, nu, Y, gamma, CoR; // specified coeffs + double G, kappa, Eeff; // derived coeffs + double F; int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; From af4a731ef209c9a01b076689f8a417e05da8e68b Mon Sep 17 00:00:00 2001 From: Sachith Dunatunga Date: Sat, 21 Dec 2024 11:16:01 -0800 Subject: [PATCH 19/74] Update variable.rst documentation --- doc/src/variable.rst | 67 +++++++++++++++++++++++--------------------- 1 file changed, 35 insertions(+), 32 deletions(-) diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 1867532efa..8d83e090bd 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -56,7 +56,7 @@ Syntax random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), - vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) + vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z), sign(x) group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,dir), gyration(group), ke(group), @@ -532,37 +532,37 @@ functions, special functions, feature functions, atom values, atom vectors, custom atom properties, compute references, fix references, and references to other variables. -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Number | 0.2, 100, 1.0e20, -15.4, etc | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Constant | PI, version, on, off, true, false, yes, no | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Thermo keywords | vol, pe, ebond, etc | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label), is_timeout() | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Custom atom properties | i_name, d_name, i_name[i], d_name[i], i2_name[i], d2_name[i], i2_name[i][j], d_name[i][j] | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Other variables | v_name, v_name[i] | -+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Number | 0.2, 100, 1.0e20, -15.4, etc | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Constant | PI, version, on, off, true, false, yes, no | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Thermo keywords | vol, pe, ebond, etc | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z), sign(x) | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label), is_timeout() | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Custom atom properties | i_name, d_name, i_name[i], d_name[i], i2_name[i], d2_name[i], i2_name[i][j], d_name[i][j] | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Other variables | v_name, v_name[i] | ++------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ Most of the formula elements produce a scalar value. Some produce a global or per-atom vector of values. Global vectors can be produced @@ -860,6 +860,9 @@ run, according to one of these formulas, where omega = 2 PI / period: where dt = the timestep size. +The sign(x) function returns 1.0 if the value is greater than or equal +to 0.0, and -1.0 otherwise. + The run begins on startstep. Startstep can span multiple runs, using the *start* keyword of the :doc:`run ` command. See the :doc:`run ` command for details of how to do this. Note that the From 6abbdfd740b461752b6f0fab5828451419aa6226 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Sun, 22 Dec 2024 08:00:15 -0700 Subject: [PATCH 20/74] minimize pair lookups, reducing indentation level, more misc clean ups --- src/GRANULAR/fix_granular_mdr.cpp | 338 ++++++++++++++------------- src/GRANULAR/fix_granular_mdr.h | 3 + src/GRANULAR/gran_sub_mod_normal.cpp | 8 +- 3 files changed, 180 insertions(+), 169 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index fbcda42af2..0a31719f90 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -47,6 +47,8 @@ using namespace Granular_NS; using namespace FixConst; using MathConst::MY_PI; +static constexpr double EPSILON = 1e-16; + enum {MEAN_SURF_DISP, RADIUS_UPDATE}; /* ---------------------------------------------------------------------- */ @@ -54,7 +56,7 @@ enum {MEAN_SURF_DISP, RADIUS_UPDATE}; FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 20; // value needs to match number of values you communicate + comm_forward = 20; create_attribute = 1; id_fix = nullptr; @@ -86,32 +88,54 @@ void FixGranularMDR::post_constructor() id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); - index_Ro = atom->find_custom("Ro",tmp1,tmp2); - index_Vcaps = atom->find_custom("Vcaps",tmp1,tmp2); - index_Vgeo = atom->find_custom("Vgeo",tmp1,tmp2); - index_Velas = atom->find_custom("Velas",tmp1,tmp2); - index_eps_bar = atom->find_custom("eps_bar",tmp1,tmp2); - index_dRnumerator = atom->find_custom("dRnumerator",tmp1,tmp2); - index_dRdenominator = atom->find_custom("dRdenominator",tmp1,tmp2); - index_Acon0 = atom->find_custom("Acon0",tmp1,tmp2); - index_Acon1 = atom->find_custom("Acon1",tmp1,tmp2); - index_Atot = atom->find_custom("Atot",tmp1,tmp2); - index_Atot_sum = atom->find_custom("Atot_sum",tmp1,tmp2); - index_ddelta_bar = atom->find_custom("ddelta_bar",tmp1,tmp2); - index_psi = atom->find_custom("psi",tmp1,tmp2); - index_psi_b = atom->find_custom("psi_b",tmp1,tmp2); - index_history_setup_flag = atom->find_custom("history_setup_flag",tmp1,tmp2); - index_sigmaxx = atom->find_custom("sigmaxx",tmp1,tmp2); - index_sigmayy = atom->find_custom("sigmayy",tmp1,tmp2); - index_sigmazz = atom->find_custom("sigmazz",tmp1,tmp2); - index_contacts = atom->find_custom("contacts",tmp1,tmp2); - index_adhesive_length = atom->find_custom("adhesive_length",tmp1,tmp2); + index_Ro = atom->find_custom("Ro", tmp1, tmp2); + index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); + index_Vgeo = atom->find_custom("Vgeo", tmp1, tmp2); + index_Velas = atom->find_custom("Velas", tmp1, tmp2); + index_eps_bar = atom->find_custom("eps_bar", tmp1, tmp2); + index_dRnumerator = atom->find_custom("dRnumerator", tmp1, tmp2); + index_dRdenominator = atom->find_custom("dRdenominator", tmp1, tmp2); + index_Acon0 = atom->find_custom("Acon0", tmp1, tmp2); + index_Acon1 = atom->find_custom("Acon1", tmp1, tmp2); + index_Atot = atom->find_custom("Atot", tmp1, tmp2); + index_Atot_sum = atom->find_custom("Atot_sum", tmp1, tmp2); + index_ddelta_bar = atom->find_custom("ddelta_bar", tmp1, tmp2); + index_psi = atom->find_custom("psi", tmp1, tmp2); + index_psi_b = atom->find_custom("psi_b", tmp1, tmp2); + index_history_setup_flag = atom->find_custom("history_setup_flag", tmp1, tmp2); + index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); + index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); + index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); + index_contacts = atom->find_custom("contacts", tmp1, tmp2); + index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); } /* ---------------------------------------------------------------------- */ void FixGranularMDR::setup_pre_force(int /*vflag*/) { + pair = dynamic_cast(force->pair_match("granular", 1)); + if (pair == nullptr) + error->all(FLERR, "Must use pair granular with MDR model"); + + class GranularModel* model; + class GranularModel** models_list = pair->models_list; + class GranSubModNormalMDR* norm_model = nullptr; + for (int i = 0; i < pair->nmodels; i++) { + model = models_list[i]; + if (model->normal_model->name == "mdr") + norm_model = dynamic_cast(model->normal_model); + } + + if (norm_model == nullptr) + error->all(FLERR, "Must specify MDR normal model with pair granular"); + + fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); + + + // QUESTION: can psi_b be different in different models? + psi_b_coeff = norm_model->psi_b; + pre_force(0); } @@ -247,21 +271,22 @@ void FixGranularMDR::end_of_step() for (int i = 0; i < nlocal; i++) { const double R = radius[i]; - Atot[i] = 4.0*MY_PI*pow(R,2.0) + Atot_sum[i]; + Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i]; - const double Vo = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - const double Vgeoi = 4.0/3.0*MY_PI*pow(R,3.0) - Vcaps[i]; - Vgeo[i] = std::min(Vgeoi,Vo); + const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i]; + Vgeo[i] = std::min(Vgeoi, Vo); const double Afree = Atot[i] - Acon1[i]; - psi[i] = Afree/Atot[i]; + psi[i] = Afree / Atot[i]; - const double dR = std::max(dRnumerator[i]/(dRdenominator[i] - 4.0*MY_PI*pow(R,2.0)),0.0); + const double dR = std::max(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); if (psi_b[i] < psi[i]) { - if ((radius[i] + dR) < (1.5*Ro[i])) radius[i] += dR; + if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; } - Velas[i] = Vo*(1.0 + eps_bar[i]); + // QUESTION: does it make more sense to initialize these in pre_force? + Velas[i] = Vo * (1.0 + eps_bar[i]); Vcaps[i] = 0.0; eps_bar[i] = 0.0; dRnumerator[i] = 0.0; @@ -282,26 +307,26 @@ void FixGranularMDR::end_of_step() void FixGranularMDR::set_arrays(int i) { - atom->dvector[index_Ro][i] = 0.0; - atom->dvector[index_Vgeo][i] = 0.0; - atom->dvector[index_Velas][i] = 0.0; + // atom->dvector[index_Ro][i] = 0.0; + // atom->dvector[index_Vgeo][i] = 0.0; + // atom->dvector[index_Velas][i] = 0.0; atom->dvector[index_Vcaps][i] = 0.0; atom->dvector[index_eps_bar][i] = 0.0; atom->dvector[index_dRnumerator][i] = 0.0; atom->dvector[index_dRdenominator][i] = 0.0; atom->dvector[index_Acon0][i] = 0.0; atom->dvector[index_Acon1][i] = 0.0; - atom->dvector[index_Atot][i] = 0.0; + // atom->dvector[index_Atot][i] = 0.0; atom->dvector[index_Atot_sum][i] = 0.0; atom->dvector[index_ddelta_bar][i] = 0.0; - atom->dvector[index_psi][i] = 0.0; - atom->dvector[index_psi_b][i] = 0.0; - atom->dvector[index_sigmaxx][i] = 0.0; - atom->dvector[index_sigmayy][i] = 0.0; - atom->dvector[index_sigmazz][i] = 0.0; + // atom->dvector[index_psi][i] = 0.0; + // atom->dvector[index_psi_b][i] = 0.0; + // atom->dvector[index_sigmaxx][i] = 0.0; + // atom->dvector[index_sigmayy][i] = 0.0; + // atom->dvector[index_sigmazz][i] = 0.0; atom->dvector[index_history_setup_flag][i] = 0.0; - atom->dvector[index_contacts][i] = 0.0; - atom->dvector[index_adhesive_length][i] = 0.0; + // atom->dvector[index_contacts][i] = 0.0; + // atom->dvector[index_adhesive_length][i] = 0.0; } /* ---------------------------------------------------------------------- @@ -310,16 +335,6 @@ void FixGranularMDR::set_arrays(int i) void FixGranularMDR::radius_update() { - PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); - class GranularModel* model; - class GranularModel** models_list = pair->models_list; - class GranSubModNormalMDR* norm_model = nullptr; - for (int i = 0; i < pair->nmodels; i++) { - model = models_list[i]; - if (model->normal_model->name == "mdr") norm_model = dynamic_cast(model->normal_model); - } - if (norm_model == nullptr) error->all(FLERR, "Did not find mdr model"); - double *radius = atom->radius; int nlocal = atom->nlocal; @@ -337,13 +352,13 @@ void FixGranularMDR::radius_update() double *history_setup_flag = atom->dvector[index_history_setup_flag]; for (int i = 0; i < nlocal; i++) { - if (history_setup_flag[i] < 1e-16) { + if (history_setup_flag[i] < EPSILON) { Ro[i] = radius[i]; - Vgeo[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - Velas[i] = 4.0/3.0*MY_PI*pow(Ro[i],3.0); - Atot[i] = 4.0*MY_PI*pow(Ro[i],2.0); + Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + Velas[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); psi[i] = 1.0; - psi_b[i] = norm_model->psi_b; + psi_b[i] = psi_b_coeff; history_setup_flag[i] = 1.0; } sigmaxx[i] = 0.0; @@ -360,23 +375,19 @@ void FixGranularMDR::radius_update() void FixGranularMDR::calculate_contact_penalty() { - FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); - PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); NeighList * list = pair->list; - const int size_history = pair->get_size_history(); + int i, j, k, lv1, ii, jj, inum, jnum; - int i,j,k,lv1,ii,jj,inum,jnum,itype,jtype,ktype; - - int *ilist,*jlist,*numneigh,**firstneigh; - int *touch,**firsttouch; - double *history_ij,*history_ik,*history_jk,*history_kj,*allhistory,*allhistory_j,*allhistory_k,**firsthistory; + int *ilist, *jlist, *numneigh, **firstneigh; + int *touch, **firsttouch; + double *history_ij, *history_ik, *history_jk, *history_kj; + double *allhistory, *allhistory_j, *allhistory_k, **firsthistory; bool touchflag = false; double **x = atom->x; - int *type = atom->type; double *radius = atom->radius; int nlocal = atom->nlocal; @@ -388,8 +399,8 @@ void FixGranularMDR::calculate_contact_penalty() firsthistory = fix_history->firstvalue; // contact penalty calculation - for (int ii = 0; ii < inum; ii++) { - const int i = ilist[ii]; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; const double xtmp = x[i][0]; const double ytmp = x[i][1]; const double ztmp = x[i][2]; @@ -397,119 +408,120 @@ void FixGranularMDR::calculate_contact_penalty() double radi = radius[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - for (int jj = 0; jj < jnum; jj++) { + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - jtype = type[j]; + double radj = radius[j]; const double delx_ij = x[j][0] - xtmp; const double dely_ij = x[j][1] - ytmp; const double delz_ij = x[j][2] - ztmp; - const double rsq_ij = delx_ij*delx_ij + dely_ij*dely_ij + delz_ij*delz_ij; + const double rsq_ij = delx_ij * delx_ij + dely_ij * dely_ij + delz_ij * delz_ij; const double r_ij = sqrt(rsq_ij); - const double rinv_ij = 1.0/r_ij; + const double rinv_ij = 1.0 / r_ij; const double radsum_ij = radi + radj; const double deltan_ij = radsum_ij - r_ij; - if (deltan_ij >= 0.0) { - for (int kk = jj; kk < jnum; kk++) { - k = jlist[kk]; - k &= NEIGHMASK; - ktype = type[k]; - if (kk != jj) { - const double delx_ik = x[k][0] - xtmp; - const double dely_ik = x[k][1] - ytmp; - const double delz_ik = x[k][2] - ztmp; - const double rsq_ik = delx_ik*delx_ik + dely_ik*dely_ik + delz_ik*delz_ik; - const double r_ik = sqrt(rsq_ik); - const double rinv_ik = 1.0/r_ik; - const double radk = radius[k]; - const double radsum_ik = radi + radk; - const double deltan_ik = radsum_ik - r_ik; - const double delx_jk = x[k][0] - x[j][0]; - const double dely_jk = x[k][1] - x[j][1]; - const double delz_jk = x[k][2] - x[j][2]; - const double rsq_jk = delx_jk*delx_jk + dely_jk*dely_jk + delz_jk*delz_jk; - const double r_jk = sqrt(rsq_jk); - const double rinv_jk = 1.0/r_jk; - const double radsum_jk = radj + radk; - const double deltan_jk = radsum_jk - r_jk; - if (deltan_ik >= 0.0 && deltan_jk >= 0.0) { + if (deltan_ij < 0.0) continue; + for (int kk = jj; kk < jnum; kk++) { + k = jlist[kk]; + k &= NEIGHMASK; - // pull ij history - history_ij = &allhistory[size_history * jj]; - double * pij = &history_ij[22]; // penalty for contact i and j + if (kk == jj) continue; + const double delx_ik = x[k][0] - xtmp; + const double dely_ik = x[k][1] - ytmp; + const double delz_ik = x[k][2] - ztmp; + const double rsq_ik = delx_ik * delx_ik + dely_ik * dely_ik + delz_ik *delz_ik; + const double r_ik = sqrt(rsq_ik); + const double rinv_ik = 1.0 / r_ik; + const double radk = radius[k]; + const double radsum_ik = radi + radk; + const double deltan_ik = radsum_ik - r_ik; - // pull ik history - history_ik = &allhistory[size_history * kk]; - double * pik = &history_ik[22]; // penalty for contact i and k + if (deltan_ik < 0.0) continue; - // we don't know if who owns the contact ahead of time, k might be in j's neigbor list or vice versa, - // so we need to manually search to figure out the owner check if k is in the neighbor list of j - double * pjk = NULL; - int * const jklist = firstneigh[j]; - const int jknum = numneigh[j]; - for (int jk = 0; jk < jknum; jk++) { - const int kneigh = jklist[jk] & NEIGHMASK; - if (k == kneigh) { - allhistory_j = firsthistory[j]; - history_jk = &allhistory_j[size_history * jk]; - pjk = &history_jk[22]; // penalty for contact j and k - break; - } - } + const double delx_jk = x[k][0] - x[j][0]; + const double dely_jk = x[k][1] - x[j][1]; + const double delz_jk = x[k][2] - x[j][2]; + const double rsq_jk = delx_jk * delx_jk + dely_jk * dely_jk + delz_jk *delz_jk; + const double r_jk = sqrt(rsq_jk); + const double rinv_jk = 1.0 / r_jk; + const double radsum_jk = radj + radk; + const double deltan_jk = radsum_jk - r_jk; - // check if j is in the neighbor list of k - if (pjk == NULL) { - int * const kjlist = firstneigh[k]; - const int kjnum = numneigh[k]; - for (int kj = 0; kj < kjnum; kj++) { - const int jneigh = kjlist[kj] & NEIGHMASK; - if (j == jneigh) { - allhistory_k = firsthistory[k]; - history_kj = &allhistory_k[size_history * kj]; - pjk = &history_kj[22]; // penalty for contact j and k - break; - } - } - } + if (deltan_jk < 0.0) continue; - std::vector distances = {r_ij,r_ik,r_jk}; - auto maxElement = std::max_element(distances.begin(), distances.end()); - double maxValue = *maxElement; - int maxIndex = std::distance(distances.begin(), maxElement); - if (maxIndex == 0) { // the central particle is k - const double enx_ki = -delx_ik * rinv_ik; - const double eny_ki = -dely_ik * rinv_ik; - const double enz_ki = -delz_ik * rinv_ik; - const double enx_kj = -delx_jk * rinv_jk; - const double eny_kj = -dely_jk * rinv_jk; - const double enz_kj = -delz_jk * rinv_jk; - const double alpha = std::acos(enx_ki*enx_kj + eny_ki*eny_kj + enz_ki*enz_kj); - pij[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); - } else if (maxIndex == 1) { // the central particle is j - const double enx_ji = -delx_ij * rinv_ij; - const double eny_ji = -dely_ij * rinv_ij; - const double enz_ji = -delz_ij * rinv_ij; - const double enx_jk = delx_jk * rinv_jk; - const double eny_jk = dely_jk * rinv_jk; - const double enz_jk = delz_jk * rinv_jk; - const double alpha = std::acos(enx_ji*enx_jk + eny_ji*eny_jk + enz_ji*enz_jk); - pik[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); - } else { // the central particle is i - if (j < atom->nlocal || k < atom->nlocal) { - const double enx_ij = delx_ij * rinv_ij; - const double eny_ij = dely_ij * rinv_ij; - const double enz_ij = delz_ij * rinv_ij; - const double enx_ik = delx_ik * rinv_ik; - const double eny_ik = dely_ik * rinv_ik; - const double enz_ik = delz_ik * rinv_ik; - const double alpha = std::acos(enx_ij*enx_ik + eny_ij*eny_ik + enz_ij*enz_ik); - pjk[0] += 1.0/( 1.0 + std::exp(-50.0*(alpha/MY_PI - 1.0/2.0))); - } - } + // pull ij history + history_ij = &allhistory[size_history * jj]; + double * pij = &history_ij[22]; // penalty for contact i and j + + // pull ik history + history_ik = &allhistory[size_history * kk]; + double * pik = &history_ik[22]; // penalty for contact i and k + + // we don't know if who owns the contact ahead of time, k might be in j'sneigbor list or vice versa, + // so we need to manually search to figure out the owner check if k is inthe neighbor list of j + double * pjk = nullptr; + int * const jklist = firstneigh[j]; + const int jknum = numneigh[j]; + for (int jk = 0; jk < jknum; jk++) { + const int kneigh = jklist[jk] & NEIGHMASK; + if (k == kneigh) { + allhistory_j = firsthistory[j]; + history_jk = &allhistory_j[size_history * jk]; + pjk = &history_jk[22]; // penalty for contact j and k + break; + } + } + + // check if j is in the neighbor list of k + if (pjk == nullptr) { + int * const kjlist = firstneigh[k]; + const int kjnum = numneigh[k]; + for (int kj = 0; kj < kjnum; kj++) { + const int jneigh = kjlist[kj] & NEIGHMASK; + if (j == jneigh) { + allhistory_k = firsthistory[k]; + history_kj = &allhistory_k[size_history * kj]; + pjk = &history_kj[22]; // penalty for contact j and k + break; } } } + + std::vector distances = {r_ij, r_ik, r_jk}; + auto maxElement = std::max_element(distances.begin(), distances.end()); + double maxValue = *maxElement; + int maxIndex = std::distance(distances.begin(), maxElement); + if (maxIndex == 0) { // the central particle is k + const double enx_ki = -delx_ik * rinv_ik; + const double eny_ki = -dely_ik * rinv_ik; + const double enz_ki = -delz_ik * rinv_ik; + const double enx_kj = -delx_jk * rinv_jk; + const double eny_kj = -dely_jk * rinv_jk; + const double enz_kj = -delz_jk * rinv_jk; + const double alpha = std::acos(enx_ki * enx_kj + eny_ki * eny_kj + enz_ki * enz_kj); + pij[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); + } else if (maxIndex == 1) { // the central particle is j + const double enx_ji = -delx_ij * rinv_ij; + const double eny_ji = -dely_ij * rinv_ij; + const double enz_ji = -delz_ij * rinv_ij; + const double enx_jk = delx_jk * rinv_jk; + const double eny_jk = dely_jk * rinv_jk; + const double enz_jk = delz_jk * rinv_jk; + const double alpha = std::acos(enx_ji * enx_jk + eny_ji * eny_jk + enz_ji * enz_jk); + pik[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); + } else { // the central particle is i + if (j < atom->nlocal || k < atom->nlocal) { + const double enx_ij = delx_ij * rinv_ij; + const double eny_ij = dely_ij * rinv_ij; + const double enz_ij = delz_ij * rinv_ij; + const double enx_ik = delx_ik * rinv_ik; + const double eny_ik = dely_ik * rinv_ik; + const double enz_ik = delz_ik * rinv_ik; + const double alpha = std::acos(enx_ij * enx_ik + eny_ij * eny_ik + enz_ij * enz_ik); + pjk[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); + } + } } } } @@ -522,8 +534,6 @@ void FixGranularMDR::calculate_contact_penalty() void FixGranularMDR::mean_surf_disp() { - FixNeighHistory * fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); - PairGranular * pair = dynamic_cast(force->pair_match("granular",1)); NeighList * list = pair->list; const int size_history = pair->get_size_history(); diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 4261cbbd70..7dbc500499 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -41,6 +41,9 @@ class FixGranularMDR : public Fix { private: int comm_stage; char *id_fix; + double psi_b_coeff; + class PairGranular *pair; + class FixNeighHistory *fix_history; void radius_update(); void mean_surf_disp(); diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 09aea9f1b3..927afe637a 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -653,8 +653,7 @@ double GranSubModNormalMDR::calculate_forces() gm->radj = radi_true; } - double delta_geo; - double delta_geo_alt; + double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); double delta_geoOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1,delta_geoOpt2); @@ -699,8 +698,7 @@ double GranSubModNormalMDR::calculate_forces() const double ddeltao = deltao - *deltao_offset; *deltao_offset = deltao; - double ddelta_MDR; - double ddelta_BULK; + double ddelta_MDR, ddelta_BULK; if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components ddelta_MDR = std::min(ddelta-ddelta_bar[i], delta-*delta_MDR_offset); ddelta_BULK = ddelta_bar[i]; @@ -760,7 +758,7 @@ double GranSubModNormalMDR::calculate_forces() double aAdh = *aAdh_offset; if (aAdh > a_fac*amax) aAdh = a_fac*amax; - if ( gamma > 0.0 ) { // adhesive contact + if ( gamma > 0.0 ) { // adhesive contact double g_aAdh; if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact From ecb0f9525b3783571b2c9c991ac26d2c7c85124f Mon Sep 17 00:00:00 2001 From: jtclemm Date: Sun, 22 Dec 2024 11:13:04 -0700 Subject: [PATCH 21/74] Clarifying contact penalty logic, minimizing use of std --- src/GRANULAR/fix_granular_mdr.cpp | 92 +++++++++++++++++-------------- src/GRANULAR/granular_model.cpp | 5 +- 2 files changed, 55 insertions(+), 42 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 0a31719f90..ab99083344 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -38,10 +38,6 @@ #include "update.h" #include "variable.h" -#include -#include -#include - using namespace LAMMPS_NS; using namespace Granular_NS; using namespace FixConst; @@ -275,12 +271,12 @@ void FixGranularMDR::end_of_step() const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i]; - Vgeo[i] = std::min(Vgeoi, Vo); + Vgeo[i] = MIN(Vgeoi, Vo); const double Afree = Atot[i] - Acon1[i]; psi[i] = Afree / Atot[i]; - const double dR = std::max(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); + const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); if (psi_b[i] < psi[i]) { if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; } @@ -426,6 +422,7 @@ void FixGranularMDR::calculate_contact_penalty() k = jlist[kk]; k &= NEIGHMASK; + // QUESTION: why not start loop at jj+1? if (kk == jj) continue; const double delx_ik = x[k][0] - xtmp; const double dely_ik = x[k][1] - ytmp; @@ -458,41 +455,17 @@ void FixGranularMDR::calculate_contact_penalty() history_ik = &allhistory[size_history * kk]; double * pik = &history_ik[22]; // penalty for contact i and k - // we don't know if who owns the contact ahead of time, k might be in j'sneigbor list or vice versa, - // so we need to manually search to figure out the owner check if k is inthe neighbor list of j - double * pjk = nullptr; - int * const jklist = firstneigh[j]; - const int jknum = numneigh[j]; - for (int jk = 0; jk < jknum; jk++) { - const int kneigh = jklist[jk] & NEIGHMASK; - if (k == kneigh) { - allhistory_j = firsthistory[j]; - history_jk = &allhistory_j[size_history * jk]; - pjk = &history_jk[22]; // penalty for contact j and k - break; - } - } + // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central + // if a & b are both local: + // calculate ab penalty and add to the one history entry + // if a is local & b is ghost: + // each processor has a-b in nlist and independently calculates + adds penalty + // if a & b are both ghosts: + // skip calculation since it's performed on other proc + // This process requires newon off, or nlist may not include ab, ac, & bc - // check if j is in the neighbor list of k - if (pjk == nullptr) { - int * const kjlist = firstneigh[k]; - const int kjnum = numneigh[k]; - for (int kj = 0; kj < kjnum; kj++) { - const int jneigh = kjlist[kj] & NEIGHMASK; - if (j == jneigh) { - allhistory_k = firsthistory[k]; - history_kj = &allhistory_k[size_history * kj]; - pjk = &history_kj[22]; // penalty for contact j and k - break; - } - } - } - - std::vector distances = {r_ij, r_ik, r_jk}; - auto maxElement = std::max_element(distances.begin(), distances.end()); - double maxValue = *maxElement; - int maxIndex = std::distance(distances.begin(), maxElement); - if (maxIndex == 0) { // the central particle is k + const double r_max = MAX(r_ij, MAX(r_ik, r_jk)); + if (r_ij == r_max) { // the central particle is k const double enx_ki = -delx_ik * rinv_ik; const double eny_ki = -dely_ik * rinv_ik; const double enz_ki = -delz_ik * rinv_ik; @@ -501,7 +474,7 @@ void FixGranularMDR::calculate_contact_penalty() const double enz_kj = -delz_jk * rinv_jk; const double alpha = std::acos(enx_ki * enx_kj + eny_ki * eny_kj + enz_ki * enz_kj); pij[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); - } else if (maxIndex == 1) { // the central particle is j + } else if (r_ik == r_max) { // the central particle is j const double enx_ji = -delx_ij * rinv_ij; const double eny_ji = -dely_ij * rinv_ij; const double enz_ji = -delz_ij * rinv_ij; @@ -519,6 +492,43 @@ void FixGranularMDR::calculate_contact_penalty() const double eny_ik = dely_ik * rinv_ik; const double enz_ik = delz_ik * rinv_ik; const double alpha = std::acos(enx_ij * enx_ik + eny_ij * eny_ik + enz_ij * enz_ik); + + // don't know who owns the contact, k may be in j's nlist or vice versa + // need to search both to find owner + double * pjk = nullptr; + if (j < atom->nlocal) { + int * const jklist = firstneigh[j]; + const int jknum = numneigh[j]; + for (int jk = 0; jk < jknum; jk++) { + const int kneigh = jklist[jk] & NEIGHMASK; + if (k == kneigh) { + allhistory_j = firsthistory[j]; + history_jk = &allhistory_j[size_history * jk]; + pjk = &history_jk[22]; // penalty for contact j and k + break; + } + } + } + + // check if j is in the neighbor list of k + if (pjk == nullptr && k < atom->nlocal) { + int * const kjlist = firstneigh[k]; + const int kjnum = numneigh[k]; + for (int kj = 0; kj < kjnum; kj++) { + const int jneigh = kjlist[kj] & NEIGHMASK; + if (j == jneigh) { + allhistory_k = firsthistory[k]; + history_kj = &allhistory_k[size_history * kj]; + pjk = &history_kj[22]; // penalty for contact j and k + break; + } + } + } + + // QUESTION: is this ever supposed to happen? + if (pjk == nullptr) + error->one(FLERR, "MDR could not find atom pair in neighbor list"); + pjk[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); } } diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index 546c7a3d4e..eac5c61940 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -244,7 +244,10 @@ void GranularModel::init() // Must have valid normal, damping, and tangential models if (normal_model->name == "none") error->all(FLERR, "Must specify normal granular model"); if (normal_model->name == "mdr") { - if (damping_model->name != "none") error->all(FLERR, "Damping model must be set to 'none' for the MDR contact model. Specify a coefficient of restitution CoR < 1 if normal damping is desired."); + if (damping_model->name != "none") + error->all(FLERR, "MDR require 'none' damping model. To damp, specify a coefficient of restitution < 1."); + if (force->newton) + error->all(FLERR, "MDR contact model requires Newton off"); } else { if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); } From 39efb67a7a7feedca05041ecd4726fd648e02850 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Sun, 22 Dec 2024 17:43:38 -0500 Subject: [PATCH 22/74] removed 14 particle MPFEM and 20,000 tabeleting simulation --- examples/granular/in.avicelTableting20000 | 184 - .../granular/in.mpfem.triaxial14particles | 164 - examples/granular/spheres20000.data | 20011 ---------------- 3 files changed, 20359 deletions(-) delete mode 100644 examples/granular/in.avicelTableting20000 delete mode 100644 examples/granular/in.mpfem.triaxial14particles delete mode 100644 examples/granular/spheres20000.data diff --git a/examples/granular/in.avicelTableting20000 b/examples/granular/in.avicelTableting20000 deleted file mode 100644 index 68b58024a0..0000000000 --- a/examples/granular/in.avicelTableting20000 +++ /dev/null @@ -1,184 +0,0 @@ -############################### SIMULATION SETTINGS ################################################### - -atom_style sphere 1 -atom_modify map array -comm_modify vel yes -units si -newton off -neighbor 0.22e-3 bin -neigh_modify every 10 delay 2000 check no -timestep 0.3e-7 -processors 2 2 1 - -######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### - -boundary f f f -read_data spheres20000.data - -######################################### ADD DIE AND ATOM PARAMETERIZATION ############################################## - -variable atomRadius equal 0.0961e-3*1.25 -variable atomDiameter equal 2*${atomRadius} -variable atomDensity equal 1560 -variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 -variable dieRadius equal 4e-3 -variable dieHeight equal 1e-2 - -########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### - -pair_style granular -# mdr = E, nu, Y, gamma, psi_b, CoR -# linear_history = k_t, x_gamma,t, mu_s -variable YoungsModulus equal 5e9 -variable YieldStress equal 1.9e8 -variable PoissonsRatio equal 0.4 -variable SurfaceEnergy equal 450 -variable SurfaceEnergyWall equal 0.0 -variable CoR equal 0.5 -variable psi_b equal 0.5 -variable beta equal -ln(${CoR})/sqrt(ln(${CoR})^2+PI^2) -variable kt equal 2/7*${YoungsModulus}*${atomRadius} -variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} -variable xgammat equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) -variable mu_s equal 0.7 -variable mu_s_wall equal 0.1 -variable mu_roll equal 0.6 -variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} -variable gamma_roll equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) - -pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} damping none tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} -#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none -#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none - -######################################### ADD DIE AND PUNCH WALLS ################################################ - -variable disp_upper equal 0.0 -variable disp_lower equal 0.0 -variable disp_xPlanePos equal 0.0 -variable disp_xPlaneNeg equal 0.0 - -variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} damping none tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" -#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" -#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none" - -variable dieHeight2 equal 2*${dieHeight} - -region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box -region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box -region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box -variable dieRadiusPlus equal ${dieRadius}*1.05 -variable dieRadiusPlusNeg equal -${dieRadiusPlus} -region xPlanePos plane ${dieRadiusPlus} 0 0 -1 0 0 side in units box move v_disp_xPlanePos NULL NULL units box -region xPlaneNeg plane ${dieRadiusPlusNeg} 0 0 1 0 0 side in units box move v_disp_xPlaneNeg NULL NULL units box - -fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts -fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts -fix die all wall/gran/region ${wall_contact_string} region die contacts -fix xPlanePos all wall/gran/region ${wall_contact_string} region xPlanePos contacts -fix xPlaneNeg all wall/gran/region ${wall_contact_string} region xPlaneNeg contacts - -compute avgPunchForce all reduce sum f_upperPunch[4] -variable avgPunchForce equal c_avgPunchForce -compute avgLowerPunchForce all reduce sum f_lowerPunch[4] -variable avgLowerPunchForce equal c_avgLowerPunchForce -compute fractureForce all reduce sum f_xPlanePos[2] -variable fractureForce equal c_fractureForce - -fix print1 all print 1 "${disp_upper} ${avgPunchForce} ${avgLowerPunchForce} ${fractureForce}" file upperPunchDispForce.csv screen no -fix printSTL all print 1 "${disp_upper} ${disp_lower}" file punch_disp_STL_generation.csv screen no - -##################################### INSERT PARTICLES #################################################### - -fix 1 all nve/sphere -fix grav all gravity 9.81 vector 0 0 -1 - -######################################## SCREEN OUTPUT #################################################### - -#variable ax atom fx/mass -#variable ay atom fy/mass -#variable az atom fz/mass -#variable aMag atom sqrt(v_ax*v_ax+v_ay*v_ay+v_az*v_az) -#variable force atom sqrt(fx^2+fy^2+fz^2) -#compute aMagAvg all reduce ave v_aMag -#variable forceToAccelRatio atom v_force/(mass*v_aMag) - -compute 1 all erotate/sphere -thermo_style custom dt step atoms ke vol v_disp_upper #c_aMagAvg -thermo 100 -thermo_modify lost ignore norm no - -##################################### SET UP DUMP OUTPUTS #################################################### - -compute ke all ke/atom -variable output_rate equal round(1e-4/dt) -#variable output_rate equal 10 - -#dump 1 all custom 1 uniaxialCompression id type f_plane_yz_neg[*] -#variable az_upperPunch atom f_upperPunch[7] -#variable afz_upperPunch atom f_upperPunch[4] -#fix log all print 1 "${delta} ${fx_neg}" file uniaxialCompression.csv title "del,fx_yz_neg" screen no - -run 0 - -compute sigmaxx all property/atom d_sigmaxx -compute sigmayy all property/atom d_sigmayy -compute sigmazz all property/atom d_sigmazz -compute Velas all property/atom d_Velas -compute adhesive_length all property/atom d_adhesive_length - -compute sigmaxx_ave all reduce ave c_sigmaxx -compute sigmayy_ave all reduce ave c_sigmayy -compute sigmazz_ave all reduce ave c_sigmazz -compute Velas_sum all reduce sum c_Velas -compute adhesive_length_ave all reduce ave c_adhesive_length - -variable sxx_ave equal c_sigmaxx_ave -variable syy_ave equal c_sigmayy_ave -variable szz_ave equal c_sigmazz_ave -variable Vparticles equal c_Velas_sum -variable adh_length_ave equal c_adhesive_length_ave - -fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles} ${adh_length_ave}" file avgStresses.csv screen no -dump dumpParticles all custom ${output_rate} avicelTableting.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz #v_aMag v_force v_forceToAccelRatio -#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz - -######################################### RUN SIMULATION ########################################## - -variable upper_punch_stroke equal 0.6905*${dieHeight} # 0.6733 -variable vel_upper equal 0.25 - -variable settling_steps equal round(0.02/dt) -variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) -variable ejection_steps equal ${compression_steps} -variable free_float_steps equal round(0.02/dt) -variable total_steps equal ${settling_steps}+${compression_steps}+${ejection_steps}+${free_float_steps} - -print "Total steps = ${total_steps}" - -##### SETTLING ##### - -run ${settling_steps} - -##### Compression & Release ##### - -variable punch_frequency equal PI/2/(dt*${compression_steps}/2) -variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) -variable short_release equal round(${compression_steps}*1.0) -run ${short_release} # 189170 upto # - -##### EJECTION ##### - -variable punch_frequency equal PI/2/(dt*${ejection_steps}) -variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) -variable disp_upper equal 0.9*v_disp_lower -run ${ejection_steps} - -##### FREE FLOAT ##### - -variable disp_lower equal ${dieHeight} -variable disp_upper equal ${dieHeight}*0.9 -variable max_disp equal ${dieRadius}*0.75 -#variable disp_xPlanePos equal -${max_disp}*elapsed/${free_float_steps} -#variable disp_xPlaneNeg equal -v_disp_xPlanePos -run ${free_float_steps} - diff --git a/examples/granular/in.mpfem.triaxial14particles b/examples/granular/in.mpfem.triaxial14particles deleted file mode 100644 index 13c7b2232b..0000000000 --- a/examples/granular/in.mpfem.triaxial14particles +++ /dev/null @@ -1,164 +0,0 @@ -############################### SIMULATION SETTINGS ################################################### - -atom_style sphere 1 -atom_modify map array -comm_modify vel yes -units si -newton off -neighbor 2 bin -neigh_modify delay 0 -timestep 1e-6 -#processors 1 2 1 - -######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### - -boundary f f f -region box block -100 100 -100 100 -100 100 units box -create_box 2 box -fix integr all nve/sphere - -########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### - -variable atomRadius equal 0.5 - -pair_style granular -# mdr = E, nu, Y, gamma, psi_b, CoR -# linear_history = k_t, x_gamma,t, mu_s -variable YoungsModulus equal 1e9 -variable PoissonsRatio equal 0.3 -variable YieldStress equal 50e6 -variable SurfaceEnergy equal 0.0 -variable psi_b equal 0.5 -variable CoR equal 0.5 -variable kt equal 2/7*${YoungsModulus}*${atomRadius} -variable xgammat equal 0.0 -variable mu_s equal 0.5 - -pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none - -######################################### ADD IN PLANES ################################################ - -variable boxWidth equal 3 -variable halfBoxWidth equal ${boxWidth}/2 - -variable plane_disp equal 0.0 -variable plane_disp_neg equal 0.0 - -region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box -region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box -region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box -region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box -region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box -region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box - -variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" - -fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts -fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts -fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts -fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts -fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts -fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts - -compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] -variable plane_xy_neg_force equal c_plane_xy_neg_force - -compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] -variable plane_xz_neg_force equal c_plane_xz_neg_force - -compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] -variable plane_yz_neg_force equal c_plane_yz_neg_force - -fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file lammps_macro_force_disp.csv screen no - -##################################### INSERT PARTICLES #################################################### - -# PARTICLE PROPERTIES -variable d equal 1 -variable den equal 1000 - -create_atoms 1 single -0.1682 0.1113 0.1492 units box -group atomOne id 1 -set atom 1 diameter ${d} density ${den} - -create_atoms 1 single 0.6234 -0.5134 0.4198 units box -group atomTwo id 2 -set atom 2 diameter ${d} density ${den} - -create_atoms 1 single 0.8958 0.8304 0.1353 units box -group atomThree id 3 -set atom 3 diameter ${d} density ${den} - -create_atoms 1 single -0.1058 -0.9321 -0.2803 units box -group atomFour id 4 -set atom 4 diameter ${d} density ${den} - -create_atoms 1 single -0.7816 0.5089 -0.5358 units box -group atomFive id 5 -set atom 5 diameter ${d} density ${den} - -create_atoms 1 single 0.09169 -0.1675 -0.9413 units box -group atomSix id 6 -set atom 6 diameter ${d} density ${den} - -create_atoms 1 single -0.8324 -0.6242 -0.9531 units box -group atomSeven id 7 -set atom 7 diameter ${d} density ${den} - -create_atoms 1 single -0.8994 -0.6587 0.9025 units box -group atomEight id 8 -set atom 8 diameter ${d} density ${den} - -create_atoms 1 single -0.08605 0.8565 0.8629 units box -group atomNine id 9 -set atom 9 diameter ${d} density ${den} - -create_atoms 1 single 0.7989 0.8445 -0.9942 units box -group atomTen id 10 -set atom 10 diameter ${d} density ${den} - -create_atoms 1 single 0.9317 -0.8971 -0.8523 units box -group atomEleven id 11 -set atom 11 diameter ${d} density ${den} - -create_atoms 1 single -0.979 0.3867 0.7977 units box -group atomTwelve id 12 -set atom 12 diameter ${d} density ${den} - -create_atoms 1 single 0.9926 0.2609 0.9693 units box -group atomThirteen id 13 -set atom 13 diameter ${d} density ${den} - -create_atoms 1 single 0.9814 0.01161 -0.4335 units box -group atomFourteen id 14 -set atom 14 diameter ${d} density ${den} - -######################################## SCREEN OUTPUT #################################################### - -compute 1 all erotate/sphere -thermo_style custom dt step atoms ke c_1 vol -thermo 100 -thermo_modify lost ignore norm no - -##################################### DEFINE WALL MOVEMENT ################################################# - -variable disp_max equal 0.45 -variable ddisp equal 0.00001 -variable compression_steps equal round(${disp_max}/${ddisp}) -variable output_rate equal round(${compression_steps}/100) - -##################################### SET UP DUMP OUTPUTS #################################################### - -#dump dmp all vtk ${output_rate} post/triaxial14particles_*.vtk id type mass x y z vx vy vz fx fy fz radius -dump dumpParticles all custom ${output_rate} triaxial14particles.dump id type mass x y z vx vy vz fx fy fz radius - -#################################### COMPRESS THE PARTICLES ################################################## - -run 0 - -variable plane_disp equal ${ddisp}*elapsed -variable plane_disp_neg equal -${ddisp}*elapsed - -run ${compression_steps} - -#################################### UNCOMPRESS THE PARTICLES ################################################ diff --git a/examples/granular/spheres20000.data b/examples/granular/spheres20000.data deleted file mode 100644 index a1a7d6b456..0000000000 --- a/examples/granular/spheres20000.data +++ /dev/null @@ -1,20011 +0,0 @@ -#LAMMPS data file created by matlab. -20000 atoms - -1 atom types - --0.005000 0.005000 xlo xhi --0.005000 0.005000 ylo yhi --0.001000 0.020000 zlo zhi - -Atoms - -1 1 0.000249 1560.000000 0.000469 -0.000120 0.008380 -2 1 0.000260 1560.000000 -0.001811 0.000425 0.004090 -3 1 0.000225 1560.000000 -0.001371 0.000426 0.002952 -4 1 0.000252 1560.000000 0.000928 -0.000089 0.004118 -5 1 0.000210 1560.000000 0.000208 0.000384 0.000842 -6 1 0.000218 1560.000000 -0.002456 -0.000587 0.003834 -7 1 0.000201 1560.000000 -0.000278 0.003459 0.003445 -8 1 0.000231 1560.000000 -0.002123 0.003188 0.004799 -9 1 0.000268 1560.000000 -0.000338 -0.001557 0.007382 -10 1 0.000244 1560.000000 0.002537 0.002151 0.005999 -11 1 0.000264 1560.000000 -0.002812 0.001089 0.005793 -12 1 0.000270 1560.000000 0.000534 -0.001644 0.004376 -13 1 0.000202 1560.000000 -0.000821 -0.002210 0.000606 -14 1 0.000233 1560.000000 -0.003602 -0.000655 0.005498 -15 1 0.000200 1560.000000 -0.003513 0.000848 0.009759 -16 1 0.000213 1560.000000 -0.000957 0.002385 0.006657 -17 1 0.000258 1560.000000 -0.002657 -0.001653 0.002864 -18 1 0.000255 1560.000000 0.003288 0.000715 0.008901 -19 1 0.000249 1560.000000 -0.002116 0.001063 0.009030 -20 1 0.000196 1560.000000 -0.001865 -0.001067 0.008442 -21 1 0.000228 1560.000000 0.001349 0.002014 0.000518 -22 1 0.000209 1560.000000 0.003156 -0.000420 0.007538 -23 1 0.000259 1560.000000 0.003818 -0.000308 0.005761 -24 1 0.000218 1560.000000 -0.000163 -0.002505 0.002645 -25 1 0.000232 1560.000000 0.000135 0.000677 0.007933 -26 1 0.000214 1560.000000 -0.000812 0.002556 0.006276 -27 1 0.000196 1560.000000 -0.001579 -0.001167 0.003510 -28 1 0.000263 1560.000000 0.000309 -0.000739 0.008174 -29 1 0.000283 1560.000000 0.000429 -0.000200 0.006139 -30 1 0.000210 1560.000000 -0.001097 0.001375 0.002566 -31 1 0.000206 1560.000000 0.002158 0.002163 0.009702 -32 1 0.000211 1560.000000 0.001218 0.000035 0.008695 -33 1 0.000198 1560.000000 -0.002087 0.001121 0.005737 -34 1 0.000224 1560.000000 0.002160 -0.001821 0.004330 -35 1 0.000220 1560.000000 -0.000316 -0.000717 0.004389 -36 1 0.000199 1560.000000 0.001124 0.001672 0.005800 -37 1 0.000215 1560.000000 0.000292 -0.001358 0.004571 -38 1 0.000245 1560.000000 0.001525 -0.002513 0.001746 -39 1 0.000202 1560.000000 -0.002825 -0.000332 0.003862 -40 1 0.000286 1560.000000 -0.002224 0.002820 0.008412 -41 1 0.000247 1560.000000 0.001381 -0.003093 0.002687 -42 1 0.000195 1560.000000 -0.000589 -0.001284 0.009028 -43 1 0.000201 1560.000000 -0.000757 0.001986 0.003420 -44 1 0.000283 1560.000000 0.002027 0.001763 0.004546 -45 1 0.000227 1560.000000 -0.000848 -0.002204 0.006488 -46 1 0.000266 1560.000000 0.001283 0.002198 0.009445 -47 1 0.000234 1560.000000 0.000592 -0.002949 0.008638 -48 1 0.000232 1560.000000 0.000045 -0.000255 0.004406 -49 1 0.000229 1560.000000 0.000838 -0.000849 0.002000 -50 1 0.000209 1560.000000 -0.000921 0.000408 0.009360 -51 1 0.000260 1560.000000 -0.000209 0.000741 0.000915 -52 1 0.000222 1560.000000 -0.002147 0.001598 0.001554 -53 1 0.000233 1560.000000 -0.001177 -0.000281 0.003854 -54 1 0.000222 1560.000000 -0.003516 0.000410 0.002948 -55 1 0.000209 1560.000000 -0.000075 -0.001531 0.004811 -56 1 0.000225 1560.000000 0.000655 0.003467 0.008076 -57 1 0.000280 1560.000000 -0.001197 0.001083 0.000292 -58 1 0.000200 1560.000000 0.001068 0.001637 0.000349 -59 1 0.000194 1560.000000 0.002652 0.001467 0.004444 -60 1 0.000217 1560.000000 0.002179 -0.001172 0.000294 -61 1 0.000207 1560.000000 -0.000953 -0.000834 0.004460 -62 1 0.000207 1560.000000 -0.001480 -0.000410 0.003511 -63 1 0.000279 1560.000000 -0.001087 -0.000693 0.008258 -64 1 0.000256 1560.000000 0.000170 0.001783 0.000630 -65 1 0.000220 1560.000000 -0.000007 -0.000164 0.003013 -66 1 0.000284 1560.000000 0.002626 -0.001857 0.001733 -67 1 0.000206 1560.000000 -0.000654 -0.002228 0.008058 -68 1 0.000205 1560.000000 -0.000507 0.000866 0.004436 -69 1 0.000199 1560.000000 -0.000878 0.000565 0.005079 -70 1 0.000200 1560.000000 0.000351 -0.000964 0.001926 -71 1 0.000199 1560.000000 -0.001293 -0.000398 0.004203 -72 1 0.000257 1560.000000 -0.000866 0.001680 0.002213 -73 1 0.000211 1560.000000 0.000031 -0.000000 0.004846 -74 1 0.000240 1560.000000 -0.001303 -0.001095 0.006233 -75 1 0.000215 1560.000000 -0.000248 0.001446 0.009156 -76 1 0.000264 1560.000000 0.001143 -0.000973 0.004437 -77 1 0.000219 1560.000000 -0.003333 0.001897 0.006589 -78 1 0.000218 1560.000000 -0.002367 0.000960 0.001459 -79 1 0.000230 1560.000000 -0.002140 -0.001380 0.007698 -80 1 0.000251 1560.000000 0.000366 -0.000344 0.008242 -81 1 0.000247 1560.000000 0.000501 -0.000335 0.009322 -82 1 0.000215 1560.000000 0.002009 0.000298 0.005443 -83 1 0.000283 1560.000000 -0.002926 0.000927 0.009792 -84 1 0.000215 1560.000000 -0.000843 -0.000333 0.000979 -85 1 0.000223 1560.000000 0.001897 -0.001007 0.007430 -86 1 0.000248 1560.000000 -0.001685 -0.002868 0.007402 -87 1 0.000265 1560.000000 -0.002089 -0.001441 0.000652 -88 1 0.000202 1560.000000 0.001461 -0.000936 0.009070 -89 1 0.000192 1560.000000 -0.003141 0.001371 0.000662 -90 1 0.000216 1560.000000 -0.003227 0.001709 0.003457 -91 1 0.000250 1560.000000 -0.002180 -0.000936 0.005525 -92 1 0.000213 1560.000000 -0.000780 -0.000797 0.007704 -93 1 0.000202 1560.000000 0.000574 0.000317 0.006044 -94 1 0.000207 1560.000000 0.002259 -0.002661 0.001543 -95 1 0.000205 1560.000000 0.000869 -0.001213 0.004216 -96 1 0.000247 1560.000000 0.000054 0.000679 0.001068 -97 1 0.000268 1560.000000 -0.001566 -0.003158 0.002954 -98 1 0.000259 1560.000000 -0.001234 0.002509 0.002929 -99 1 0.000221 1560.000000 -0.000526 -0.000660 0.007294 -100 1 0.000210 1560.000000 -0.002108 -0.003035 0.003977 -101 1 0.000233 1560.000000 0.000094 0.000401 0.003069 -102 1 0.000251 1560.000000 -0.000292 0.002404 0.006452 -103 1 0.000229 1560.000000 0.000037 -0.000005 0.002751 -104 1 0.000264 1560.000000 0.002193 0.002674 0.006165 -105 1 0.000206 1560.000000 -0.000165 0.000792 0.000281 -106 1 0.000249 1560.000000 -0.001911 -0.000797 0.004484 -107 1 0.000261 1560.000000 -0.001997 -0.000334 0.002014 -108 1 0.000218 1560.000000 0.000117 -0.001736 0.006276 -109 1 0.000218 1560.000000 0.000964 -0.001048 0.001134 -110 1 0.000274 1560.000000 0.000020 0.000010 0.008701 -111 1 0.000251 1560.000000 0.000583 0.000402 0.000607 -112 1 0.000288 1560.000000 0.001098 -0.001839 0.004237 -113 1 0.000201 1560.000000 0.000345 0.000635 0.001170 -114 1 0.000267 1560.000000 -0.001105 0.000192 0.008679 -115 1 0.000201 1560.000000 -0.002871 0.000514 0.008607 -116 1 0.000204 1560.000000 0.000602 -0.000058 0.004148 -117 1 0.000194 1560.000000 0.002025 -0.001347 0.003345 -118 1 0.000234 1560.000000 0.000093 -0.000334 0.006551 -119 1 0.000246 1560.000000 0.000478 0.001163 0.002303 -120 1 0.000213 1560.000000 -0.001975 -0.000529 0.004929 -121 1 0.000263 1560.000000 0.000258 -0.001969 0.006239 -122 1 0.000211 1560.000000 -0.000042 -0.000463 0.006763 -123 1 0.000218 1560.000000 0.003023 0.002183 0.006863 -124 1 0.000213 1560.000000 0.001330 0.000804 0.005343 -125 1 0.000194 1560.000000 -0.000272 0.000276 0.005329 -126 1 0.000211 1560.000000 0.000369 -0.001142 0.006245 -127 1 0.000275 1560.000000 -0.000328 -0.001813 0.007764 -128 1 0.000211 1560.000000 0.000540 0.000784 0.009356 -129 1 0.000221 1560.000000 -0.002521 -0.001368 0.003344 -130 1 0.000243 1560.000000 -0.000235 0.002439 0.004689 -131 1 0.000257 1560.000000 -0.000475 -0.000602 0.001151 -132 1 0.000208 1560.000000 0.003506 -0.001601 0.006389 -133 1 0.000240 1560.000000 -0.001836 -0.001554 0.000985 -134 1 0.000210 1560.000000 0.001135 0.000943 0.006561 -135 1 0.000210 1560.000000 -0.000394 0.001912 0.004612 -136 1 0.000273 1560.000000 0.001081 -0.001085 0.005471 -137 1 0.000252 1560.000000 0.002278 0.000292 0.008512 -138 1 0.000194 1560.000000 0.001233 0.000558 0.000467 -139 1 0.000211 1560.000000 0.002251 -0.002320 0.000173 -140 1 0.000200 1560.000000 -0.001657 -0.000886 0.002597 -141 1 0.000213 1560.000000 -0.000978 -0.000002 0.004751 -142 1 0.000201 1560.000000 0.000007 0.000337 0.008507 -143 1 0.000254 1560.000000 -0.002294 0.000403 0.003150 -144 1 0.000213 1560.000000 0.001042 0.000621 0.006025 -145 1 0.000220 1560.000000 -0.003069 0.001304 0.007319 -146 1 0.000207 1560.000000 -0.002406 0.002623 0.008512 -147 1 0.000246 1560.000000 0.000039 -0.000056 0.008359 -148 1 0.000238 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0.000226 1560.000000 -0.000655 -0.000521 0.006932 -167 1 0.000196 1560.000000 0.000452 -0.000191 0.000871 -168 1 0.000213 1560.000000 -0.000270 0.001376 0.005861 -169 1 0.000214 1560.000000 0.001340 -0.002576 0.008470 -170 1 0.000271 1560.000000 0.000639 0.003224 0.004104 -171 1 0.000200 1560.000000 0.000007 0.000010 0.005310 -172 1 0.000209 1560.000000 -0.000034 -0.001014 0.005754 -173 1 0.000288 1560.000000 -0.001923 0.001375 0.001307 -174 1 0.000224 1560.000000 0.001230 -0.001701 0.005853 -175 1 0.000194 1560.000000 0.002927 0.000097 0.004369 -176 1 0.000195 1560.000000 0.003121 0.001721 0.002774 -177 1 0.000221 1560.000000 -0.000272 0.002133 0.009051 -178 1 0.000268 1560.000000 -0.000269 0.001097 0.009115 -179 1 0.000209 1560.000000 0.000118 -0.001775 0.005648 -180 1 0.000199 1560.000000 0.002225 -0.001841 0.007023 -181 1 0.000208 1560.000000 0.001881 0.002699 0.005026 -182 1 0.000253 1560.000000 -0.000038 -0.000253 0.009645 -183 1 0.000253 1560.000000 -0.000425 -0.000639 0.000796 -184 1 0.000277 1560.000000 -0.000545 0.001022 0.007959 -185 1 0.000225 1560.000000 -0.000770 -0.002720 0.004457 -186 1 0.000255 1560.000000 -0.000025 0.001350 0.000236 -187 1 0.000200 1560.000000 -0.000821 0.000768 0.001026 -188 1 0.000285 1560.000000 -0.000307 0.000115 0.009808 -189 1 0.000198 1560.000000 -0.002294 0.000298 0.001281 -190 1 0.000220 1560.000000 -0.001090 -0.001003 0.000978 -191 1 0.000246 1560.000000 0.000537 0.003705 0.005906 -192 1 0.000277 1560.000000 -0.001667 -0.001925 0.000235 -193 1 0.000251 1560.000000 -0.000627 0.000307 0.006225 -194 1 0.000279 1560.000000 0.001730 -0.000577 0.008220 -195 1 0.000213 1560.000000 -0.003133 0.000091 0.001891 -196 1 0.000256 1560.000000 -0.002840 0.001479 0.000989 -197 1 0.000258 1560.000000 -0.001875 0.002470 0.004126 -198 1 0.000245 1560.000000 -0.001057 0.003496 0.001572 -199 1 0.000214 1560.000000 0.000030 0.000688 0.002115 -200 1 0.000272 1560.000000 -0.000289 -0.000753 0.004764 -201 1 0.000269 1560.000000 -0.001776 0.003408 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0.000273 0.008122 -1947 1 0.000243 1560.000000 -0.001763 0.000733 0.007904 -1948 1 0.000219 1560.000000 -0.000415 0.000706 0.007361 -1949 1 0.000276 1560.000000 -0.000871 -0.002879 0.005842 -1950 1 0.000205 1560.000000 -0.002558 -0.001558 0.004609 -1951 1 0.000245 1560.000000 -0.002045 -0.001836 0.003192 -1952 1 0.000219 1560.000000 -0.002913 0.000569 0.005952 -1953 1 0.000196 1560.000000 0.000457 -0.001071 0.005556 -1954 1 0.000209 1560.000000 -0.000990 0.000040 0.008044 -1955 1 0.000272 1560.000000 -0.002672 -0.002138 0.008172 -1956 1 0.000215 1560.000000 -0.000469 0.000230 0.008848 -1957 1 0.000198 1560.000000 -0.002453 -0.002289 0.005370 -1958 1 0.000211 1560.000000 0.003607 0.000011 0.009501 -1959 1 0.000238 1560.000000 0.001480 0.002871 0.000883 -1960 1 0.000197 1560.000000 -0.002910 -0.001727 0.008679 -1961 1 0.000260 1560.000000 0.003223 -0.000049 0.007185 -1962 1 0.000260 1560.000000 0.001190 -0.001806 0.005536 -1963 1 0.000265 1560.000000 -0.000306 0.000514 0.009235 -1964 1 0.000204 1560.000000 -0.000087 -0.000067 0.002475 -1965 1 0.000234 1560.000000 -0.002759 0.001383 0.002426 -1966 1 0.000203 1560.000000 -0.001463 -0.000056 0.003123 -1967 1 0.000203 1560.000000 0.001133 0.002821 0.004956 -1968 1 0.000207 1560.000000 -0.001097 -0.003271 0.007166 -1969 1 0.000279 1560.000000 0.001242 -0.002701 0.002458 -1970 1 0.000261 1560.000000 -0.002007 0.002893 0.004179 -1971 1 0.000211 1560.000000 -0.001424 -0.001689 0.003971 -1972 1 0.000238 1560.000000 -0.002483 -0.001492 0.008836 -1973 1 0.000202 1560.000000 -0.001623 -0.000428 0.000111 -1974 1 0.000212 1560.000000 -0.000593 -0.002663 0.000812 -1975 1 0.000265 1560.000000 0.000761 0.002958 0.006738 -1976 1 0.000210 1560.000000 -0.001505 0.001972 0.008322 -1977 1 0.000207 1560.000000 0.001462 -0.000910 0.005803 -1978 1 0.000214 1560.000000 0.003084 -0.000070 0.002630 -1979 1 0.000193 1560.000000 -0.000518 -0.000422 0.006150 -1980 1 0.000238 1560.000000 0.000606 0.002573 0.003870 -1981 1 0.000262 1560.000000 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1 0.000201 1560.000000 0.002513 -0.001981 0.004626 -2000 1 0.000220 1560.000000 -0.001012 -0.000916 0.000735 -2001 1 0.000282 1560.000000 0.001187 -0.000926 0.003510 -2002 1 0.000256 1560.000000 0.000513 -0.002184 0.003882 -2003 1 0.000215 1560.000000 -0.000454 0.000939 0.000832 -2004 1 0.000204 1560.000000 0.001953 -0.003276 0.001965 -2005 1 0.000224 1560.000000 0.000174 -0.000617 0.002565 -2006 1 0.000262 1560.000000 -0.003621 0.000501 0.003286 -2007 1 0.000229 1560.000000 0.000226 0.000800 0.009346 -2008 1 0.000199 1560.000000 -0.001259 -0.001684 0.008904 -2009 1 0.000209 1560.000000 -0.000981 0.000552 0.002657 -2010 1 0.000194 1560.000000 -0.000362 -0.001209 0.005023 -2011 1 0.000192 1560.000000 0.000130 0.001074 0.005119 -2012 1 0.000238 1560.000000 0.001540 -0.000093 0.007528 -2013 1 0.000218 1560.000000 0.000035 -0.002035 0.007075 -2014 1 0.000200 1560.000000 0.003499 -0.000572 0.004008 -2015 1 0.000276 1560.000000 0.001831 0.002251 0.009015 -2016 1 0.000200 1560.000000 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0.001333 0.002892 0.005815 -19993 1 0.000201 1560.000000 -0.000500 0.000185 0.006474 -19994 1 0.000253 1560.000000 -0.002348 0.000513 0.001093 -19995 1 0.000204 1560.000000 -0.001873 -0.000625 0.007402 -19996 1 0.000221 1560.000000 0.003591 -0.000732 0.002128 -19997 1 0.000241 1560.000000 0.002089 0.003237 0.000305 -19998 1 0.000219 1560.000000 -0.002840 0.000644 0.009180 -19999 1 0.000200 1560.000000 -0.003677 -0.000670 0.006216 -20000 1 0.000201 1560.000000 0.002765 0.002443 0.001843 From aecbc2112371ceac9546d043265163160f85b505 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Sun, 22 Dec 2024 18:04:33 -0500 Subject: [PATCH 23/74] Modified tableting sim parameters to reduce runtime --- examples/granular/in.avicelTableting200 | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/granular/in.avicelTableting200 b/examples/granular/in.avicelTableting200 index 8fe3251d78..863436bade 100644 --- a/examples/granular/in.avicelTableting200 +++ b/examples/granular/in.avicelTableting200 @@ -6,8 +6,8 @@ comm_modify vel yes units si newton off neighbor 1.0e-3 bin -neigh_modify every 10 delay 2000 check no -timestep 1.35e-7 +neigh_modify every 10 delay 60 check no +timestep 4e-6 #processors 2 2 1 ######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### @@ -29,10 +29,10 @@ variable dieHeight equal 1e-2 pair_style granular # mdr = E, nu, Y, gamma, psi_b, CoR # linear_history = k_t, x_gamma,t, mu_s -variable YoungsModulus equal 5e9 -variable YieldStress equal 1.9e8 +variable YoungsModulus equal 5e6 +variable YieldStress equal 1.9e5 variable PoissonsRatio equal 0.4 -variable SurfaceEnergy equal 2000 +variable SurfaceEnergy equal 2 variable SurfaceEnergyWall equal 0.0 variable CoR equal 0.5 variable psi_b equal 0.5 From a9ce245527cce91d853d7c58d13b3cd9a6431478 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 24 Dec 2024 10:33:13 -0700 Subject: [PATCH 24/74] Converting history indices to an enum --- src/GRANULAR/fix_granular_mdr.cpp | 59 ++++++++----------- src/GRANULAR/fix_granular_mdr.h | 32 ++++++++++ src/GRANULAR/gran_sub_mod_normal.cpp | 88 ++++++++++------------------ 3 files changed, 89 insertions(+), 90 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index ab99083344..e79869aeaa 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -40,6 +40,7 @@ using namespace LAMMPS_NS; using namespace Granular_NS; +using namespace Granular_MDR_NS; using namespace FixConst; using MathConst::MY_PI; @@ -547,10 +548,10 @@ void FixGranularMDR::mean_surf_disp() NeighList * list = pair->list; const int size_history = pair->get_size_history(); - int i,j,k,ii,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; - int *touch,**firsttouch; - double *history,*allhistory,**firsthistory; + int i, j, k, ii, jj, inum, jnum, itype, jtype; + int *ilist, *jlist, *numneigh, **firstneigh; + int *touch, **firsttouch; + double *history, *allhistory, **firsthistory; bool touchflag = false; class GranularModel* model; @@ -612,22 +613,14 @@ void FixGranularMDR::mean_surf_disp() const double delta = model->radsum - sqrt(model->rsq); - const int delta_offset_0 = 0; // apparent overlap - const int delta_offset_1 = 1; - const int Ac_offset_0 = 18; // contact area - const int Ac_offset_1 = 19; - const int deltamax_offset_ = 23; - const int deltap_offset_0 = 24; - const int deltap_offset_1 = 25; - - double deltamax = history[deltamax_offset_]; - double deltap0 = history[deltap_offset_0]; - double deltap1 = history[deltap_offset_1]; + double deltamax = history[DELTA_MAX]; + double deltap0 = history[DELTAP_0]; + double deltap1 = history[DELTAP_1]; if (delta > deltamax) deltamax = delta; - double delta0old = history[delta_offset_0]; - double delta1old = history[delta_offset_1]; + double delta0old = history[DELTA_0]; + double delta1old = history[DELTA_1]; int i0; int i1; @@ -644,37 +637,37 @@ void FixGranularMDR::mean_surf_disp() double delta_geo0; double delta_geo1; - double deltaOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); - double deltaOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); - (R0 < R1) ? delta_geo0 = MAX(deltaOpt1,deltaOpt2) : delta_geo0 = MIN(deltaOpt1,deltaOpt2); - (R0 < R1) ? delta_geo1 = MIN(deltaOpt1,deltaOpt2) : delta_geo1 = MAX(deltaOpt1,deltaOpt2); + double deltaOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); + double deltaOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); + (R0 < R1) ? delta_geo0 = MAX(deltaOpt1, deltaOpt2) : delta_geo0 = MIN(deltaOpt1, deltaOpt2); + (R0 < R1) ? delta_geo1 = MIN(deltaOpt1, deltaOpt2) : delta_geo1 = MAX(deltaOpt1, deltaOpt2); double overlap_limit = 0.75; - if (delta_geo0/R0 > overlap_limit) { - delta_geo0 = R0*overlap_limit; + if (delta_geo0 / R0 > overlap_limit) { + delta_geo0 = R0 * overlap_limit; delta_geo1 = deltamax - delta_geo0; - } else if (delta_geo1/R1 > overlap_limit) { - delta_geo1 = R1*overlap_limit; + } else if (delta_geo1 / R1 > overlap_limit) { + delta_geo1 = R1 * overlap_limit; delta_geo0 = deltamax - delta_geo1; } double deltap = deltap0 + deltap1; - double delta0 = delta_geo0 + (deltap0 - delta_geo0)/(deltap - deltamax)*(delta-deltamax); - double delta1 = delta_geo1 + (deltap1 - delta_geo1)/(deltap - deltamax)*(delta-deltamax); + double delta0 = delta_geo0 + (deltap0 - delta_geo0) / (deltap - deltamax) * (delta - deltamax); + double delta1 = delta_geo1 + (deltap1 - delta_geo1) / (deltap - deltamax) * (delta - deltamax); double ddel0 = delta0 - delta0old; double ddel1 = delta1 - delta1old; if (Acon0[i0] != 0.0) { - const double Ac_offset0 = history[Ac_offset_0]; - ddelta_bar[i0] += Ac_offset0/Acon0[i0]*ddel0; + const double Ac_offset0 = history[AC_0]; + ddelta_bar[i0] += Ac_offset0 / Acon0[i0] * ddel0; } if (Acon0[i1] != 0.0) { - const double Ac_offset1 = history[Ac_offset_1]; - ddelta_bar[i1] += Ac_offset1/Acon0[i1]*ddel1; + const double Ac_offset1 = history[AC_1]; + ddelta_bar[i1] += Ac_offset1 / Acon0[i1] * ddel1; } } } @@ -698,7 +691,7 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) model->history_update = history_update; int regiondynamic = region->dynamic_check(); - if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 00; + if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 0; double **x = atom->x; double *radius = atom->radius; @@ -762,7 +755,7 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; const double ddelta = delta - delta_offset0; const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij*Ac_offset0/Acon0[i]*ddelta; + ddelta_bar[i] += wij * Ac_offset0 / Acon0[i] * ddelta; } } } diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 7dbc500499..caa90621c3 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -23,6 +23,38 @@ FixStyle(GRANULAR/MDR,FixGranularMDR); #include "fix.h" namespace LAMMPS_NS { +namespace Granular_MDR_NS { + + enum HistoryIndex { + DELTA_0 = 0, // apparent overlap + DELTA_1, + DELTAO_0, // displacement + DELTAO_1, + DELTA_MDR_0, // MDR apparent overlap + DELTA_MDR_1, + DELTA_BULK_0, // bulk displacement + DELTA_BULK_1, + DELTAMAX_MDR_0, // maximum MDR apparent overlap + DELTAMAX_MDR_1, + YFLAG_0, // yield flag + YFLAG_1, + DELTAY_0, // yield displacement + DELTAY_1, + CA_0, // contact area intercept + CA_1, + AADH_0, // adhesive contact radius + AADH_1, + AC_0, // contact area + AC_1, + EPS_BAR_0, // volume-averaged infinitesimal sor + EPS_BAR_1, + PENALTY, // contact penalty + DELTA_MAX, + DELTAP_0, + DELTAP_1 + }; + +} // namespace Granular_MDR_NS class FixGranularMDR : public Fix { public: diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 927afe637a..ac7ff1ffcd 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "error.h" #include "citeme.h" +#include "fix_granular_mdr.h" #include "granular_model.h" #include "math_const.h" #include "modify.h" @@ -494,6 +495,7 @@ void GranSubModNormalMDR::init() double GranSubModNormalMDR::calculate_forces() { + using namespace Granular_MDR_NS; // To understand the structure of the overall code it is important to consider // the following: // @@ -545,41 +547,13 @@ double GranSubModNormalMDR::calculate_forces() int i1 = 0; double delta = gm->delta; // apparent overlap - // initialize indexing in history array of different constact history variables - const int delta_offset_0 = 0; // apparent overlap - const int delta_offset_1 = 1; - const int deltao_offset_0 = 2; // displacement - const int deltao_offset_1 = 3; - const int delta_MDR_offset_0 = 4; // MDR apparent overlap - const int delta_MDR_offset_1 = 5; - const int delta_BULK_offset_0 = 6; // bulk displacement - const int delta_BULK_offset_1 = 7; - const int deltamax_MDR_offset_0 = 8; // maximum MDR apparent overlap - const int deltamax_MDR_offset_1 = 9; - const int Yflag_offset_0 = 10; // yield flag - const int Yflag_offset_1 = 11; - const int deltaY_offset_0 = 12; // yield displacement - const int deltaY_offset_1 = 13; - const int cA_offset_0 = 14; // contact area intercept - const int cA_offset_1 = 15; - const int aAdh_offset_0 = 16; // adhesive contact radius - const int aAdh_offset_1 = 17; - const int Ac_offset_0 = 18; // contact area - const int Ac_offset_1 = 19; - const int eps_bar_offset_0 = 20; // volume-averaged infinitesimal strain tensor - const int eps_bar_offset_1 = 21; - const int penalty_offset_ = 22; // contact penalty - const int deltamax_offset_ = 23; - const int deltap_offset_0 = 24; - const int deltap_offset_1 = 25; - double * history = & gm->history[history_index]; // load in all history variables // Rigid flat placement scheme - double * deltamax_offset = & history[deltamax_offset_]; + double * deltamax_offset = & history[DELTA_MAX]; double deltamax = *deltamax_offset; - double * deltap_offset0 = & history[deltap_offset_0]; - double * deltap_offset1 = & history[deltap_offset_1]; + double * deltap_offset0 = & history[DELTAP_0]; + double * deltap_offset1 = & history[DELTAP_1]; double deltap0 = *deltap_offset0; double deltap1 = *deltap_offset1; @@ -627,18 +601,18 @@ double GranSubModNormalMDR::calculate_forces() delta = delta_geo + (deltap0 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); } - delta_offset = & history[delta_offset_0]; - deltao_offset = & history[deltao_offset_0]; - delta_MDR_offset = & history[delta_MDR_offset_0]; - delta_BULK_offset = & history[delta_BULK_offset_0]; - deltamax_MDR_offset = & history[deltamax_MDR_offset_0]; - Yflag_offset = & history[Yflag_offset_0]; - deltaY_offset = & history[deltaY_offset_0]; - cA_offset = & history[cA_offset_0]; - aAdh_offset = & history[aAdh_offset_0]; - Ac_offset = & history[Ac_offset_0]; - eps_bar_offset = & history[eps_bar_offset_0]; - deltap_offset = & history[deltap_offset_0]; + delta_offset = & history[DELTA_0]; + deltao_offset = & history[DELTAO_0]; + delta_MDR_offset = & history[DELTA_MDR_0]; + delta_BULK_offset = & history[DELTA_BULK_0]; + deltamax_MDR_offset = & history[DELTAMAX_MDR_0]; + Yflag_offset = & history[YFLAG_0]; + deltaY_offset = & history[DELTAY_0]; + cA_offset = & history[CA_0]; + aAdh_offset = & history[AADH_0]; + Ac_offset = & history[AC_0]; + eps_bar_offset = & history[EPS_BAR_0]; + deltap_offset = & history[DELTAP_0]; } else { if (gm->contact_type != PAIR) break; // contact with particle-wall requires only one evaluation if (itag_true < jtag_true) { @@ -668,18 +642,18 @@ double GranSubModNormalMDR::calculate_forces() double deltap = deltap0 + deltap1; delta = delta_geo + (deltap1 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); - delta_offset = & history[delta_offset_1]; - deltao_offset = & history[deltao_offset_1]; - delta_MDR_offset = & history[delta_MDR_offset_1]; - delta_BULK_offset = & history[delta_BULK_offset_1]; - deltamax_MDR_offset = & history[deltamax_MDR_offset_1]; - Yflag_offset = & history[Yflag_offset_1]; - deltaY_offset = & history[deltaY_offset_1]; - cA_offset = & history[cA_offset_1]; - aAdh_offset = & history[aAdh_offset_1]; - Ac_offset = & history[Ac_offset_1]; - eps_bar_offset = & history[eps_bar_offset_1]; - deltap_offset = & history[deltap_offset_1]; + delta_offset = & history[DELTA_1]; + deltao_offset = & history[DELTAO_1]; + delta_MDR_offset = & history[DELTA_MDR_1]; + delta_BULK_offset = & history[DELTA_BULK_1]; + deltamax_MDR_offset = & history[DELTAMAX_MDR_1]; + Yflag_offset = & history[YFLAG_1]; + deltaY_offset = & history[DELTAY_1]; + cA_offset = & history[CA_1]; + aAdh_offset = & history[AADH_1]; + Ac_offset = & history[AC_1]; + eps_bar_offset = & history[EPS_BAR_1]; + deltap_offset = & history[DELTAP_1]; } // temporary i and j indices @@ -834,7 +808,7 @@ double GranSubModNormalMDR::calculate_forces() adhesive_length[i] += aAdh; // contact penalty scheme - penalty_offset = & history[penalty_offset_]; + penalty_offset = & history[PENALTY]; double pij = *penalty_offset; const double wij = std::max(1.0-pij,0.0); @@ -886,7 +860,7 @@ double GranSubModNormalMDR::calculate_forces() gm->radi = radi_true; gm->radj = radj_true; - double * penalty_offset = & history[penalty_offset_]; + double * penalty_offset = & history[PENALTY]; const double pij = *penalty_offset; const double wij = std::max(1.0-pij,0.0); *penalty_offset = 0.0; From f9b00fb0b49d2d86b96e44cce0f9866395458bc1 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 26 Dec 2024 10:55:42 -0700 Subject: [PATCH 25/74] Removing seeminly unnecessary steps in gran wall update --- src/GRANULAR/fix_granular_mdr.cpp | 42 ++++++--------------------- src/GRANULAR/fix_wall_gran.h | 3 +- src/GRANULAR/fix_wall_gran_region.cpp | 8 ++--- 3 files changed, 15 insertions(+), 38 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index e79869aeaa..2563fb1fd8 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -155,8 +155,8 @@ void FixGranularMDR::pre_force(int) calculate_contact_penalty(); mean_surf_disp(); + // QUESTION: What about fix wall/gran? auto fix_list = modify->get_fix_by_style("wall/gran/region"); - for (int w = 0; w < fix_list.size(); w++) { update_fix_gran_wall(fix_list[w]); } @@ -304,6 +304,8 @@ void FixGranularMDR::end_of_step() void FixGranularMDR::set_arrays(int i) { + // QUESTION: which of these must be initialized to zero? + // maybe just index_history_setup_flag? // atom->dvector[index_Ro][i] = 0.0; // atom->dvector[index_Vgeo][i] = 0.0; // atom->dvector[index_Velas][i] = 0.0; @@ -367,7 +369,7 @@ void FixGranularMDR::radius_update() } /* ---------------------------------------------------------------------- - ... + QUESTION: is there a physical description for this loop? ------------------------------------------------------------------------- */ void FixGranularMDR::calculate_contact_penalty() @@ -456,6 +458,8 @@ void FixGranularMDR::calculate_contact_penalty() history_ik = &allhistory[size_history * kk]; double * pik = &history_ik[22]; // penalty for contact i and k + // QUESTION: is this comment accurate? + // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central // if a & b are both local: // calculate ab penalty and add to the one history entry @@ -540,7 +544,7 @@ void FixGranularMDR::calculate_contact_penalty() /* ---------------------------------------------------------------------- - ... + QUESTION: is there a physical description for this loop? ------------------------------------------------------------------------- */ void FixGranularMDR::mean_surf_disp() @@ -685,13 +689,6 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) const int size_history = model->size_history; int i, m, nc, iwall; - double vwall[3]; - bool touchflag = false; - int history_update = 1; - model->history_update = history_update; - - int regiondynamic = region->dynamic_check(); - if (!regiondynamic) vwall[0] = vwall[1] = vwall[2] = 0; double **x = atom->x; double *radius = atom->radius; @@ -701,14 +698,8 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) double *Acon0 = atom->dvector[index_Acon0]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; - if (regiondynamic) { + if (region->dynamic_check()) region->prematch(); - region->set_velocity(); - } - - if (fix->peratom_flag) fix->clear_stored_contacts(); - - model->radj = 0.0; for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; @@ -732,26 +723,11 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) } else fix->update_contacts(i, nc); - // process current contacts for (int ic = 0; ic < nc; ic++) { - - // Reset model and copy initial geometric data - model->dx[0] = region->contact[ic].delx; - model->dx[1] = region->contact[ic].dely; - model->dx[2] = region->contact[ic].delz; - model->radi = radius[i]; - model->radj = region->contact[ic].radius; - model->r = region->contact[ic].r; - - if (model->beyond_contact) model->touch = fix->history_many[i][fix->c2r[ic]][0]; - - touchflag = model->check_contact(); - const double wij = 1.0; - if (Acon0[i] != 0.0) { - const double delta = model->radsum - model->r; + const double delta = radius[i] - region->contact[ic].r; const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; const double ddelta = delta - delta_offset0; const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 85f3869ca9..e1e8c38ffe 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -52,7 +52,6 @@ class FixWallGran : public Fix { // for granular model choices class Granular_NS::GranularModel *model; - void clear_stored_contacts(); protected: int wallstyle, wiggle, wshear, axis; @@ -86,6 +85,8 @@ class FixWallGran : public Fix { // store particle interactions int store; + + void clear_stored_contacts(); }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index c0c7dd1dcb..4a59c1aea2 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -195,10 +195,10 @@ void FixWallGranRegion::post_force(int /*vflag*/) if (nc > tmax) error->one(FLERR, "Too many wallgran/region contacts for one particle"); // shear history maintenance - // update ncontact,walls,shear2many for particle I - // to reflect new and persistent shear historyvalues - // also set c2r[] = indices into region->contact[]for each of N contacts - // process zero or one contact here, otherwiseinvoke update_contacts() + // update ncontact, walls, shear2many for particle I + // to reflect new and persistent shear history values + // also set c2r[] = indices into region->contact[] for each of N contacts + // process zero or one contact here, otherwise invoke update_contacts() if (use_history) { if (nc == 0) { From c7d58a4eef6c684dafb07691ff3bde9e71ced888 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 26 Dec 2024 18:57:05 -0700 Subject: [PATCH 26/74] whitespace --- src/GRANULAR/gran_sub_mod_normal.cpp | 172 +++++++++++++-------------- 1 file changed, 86 insertions(+), 86 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index ac7ff1ffcd..adefabb62c 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -591,14 +591,14 @@ double GranSubModNormalMDR::calculate_forces() (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); - if (delta_geo/gm->radi > overlap_limit) { - delta_geo = gm->radi*overlap_limit; - } else if (delta_geo_alt/gm->radj > overlap_limit) { - delta_geo = deltamax - gm->radj*overlap_limit; + if (delta_geo / gm->radi > overlap_limit) { + delta_geo = gm->radi * overlap_limit; + } else if (delta_geo_alt / gm->radj > overlap_limit) { + delta_geo = deltamax - gm->radj * overlap_limit; } double deltap = deltap0 + deltap1; - delta = delta_geo + (deltap0 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); + delta = delta_geo + (deltap0 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); } delta_offset = & history[DELTA_0]; @@ -628,19 +628,19 @@ double GranSubModNormalMDR::calculate_forces() } double delta_geo, delta_geo_alt; - double delta_geoOpt1 = deltamax*(deltamax - 2.0*R1)/(2.0*(deltamax - R0 - R1)); - double delta_geoOpt2 = deltamax*(deltamax - 2.0*R0)/(2.0*(deltamax - R0 - R1)); - (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1,delta_geoOpt2); + double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); + double delta_geoOpt2 = deltamax*(deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); + (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); - if (delta_geo/gm->radi > overlap_limit) { - delta_geo = gm->radi*overlap_limit; - } else if (delta_geo_alt/gm->radj > overlap_limit) { - delta_geo = deltamax - gm->radj*overlap_limit; + if (delta_geo / gm->radi > overlap_limit) { + delta_geo = gm->radi * overlap_limit; + } else if (delta_geo_alt / gm->radj > overlap_limit) { + delta_geo = deltamax - gm->radj * overlap_limit; } double deltap = deltap0 + deltap1; - delta = delta_geo + (deltap1 - delta_geo)/(deltap - deltamax)*(gm->delta-deltamax); + delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); delta_offset = & history[DELTA_1]; deltao_offset = & history[DELTAO_1]; @@ -674,7 +674,7 @@ double GranSubModNormalMDR::calculate_forces() double ddelta_MDR, ddelta_BULK; if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components - ddelta_MDR = std::min(ddelta-ddelta_bar[i], delta-*delta_MDR_offset); + ddelta_MDR = MIN(ddelta - ddelta_bar[i], delta - *delta_MDR_offset); ddelta_BULK = ddelta_bar[i]; } else { // if false, no bulk response, full displacement increment goes to the MDR component ddelta_BULK = 0.0; @@ -682,19 +682,19 @@ double GranSubModNormalMDR::calculate_forces() } const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement *delta_MDR_offset = delta_MDR; // Update old MDR displacement - const double delta_BULK = std::max(0.0,*delta_BULK_offset+ddelta_BULK); // bulk displacement + const double delta_BULK = std::max(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement *delta_BULK_offset = delta_BULK; // update old bulk displacement if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; - const double pY = Y*(1.75*exp(-4.4*deltamax_MDR/R) + 1.0); // Set value of average pressure along yield surface + const double pY = Y * (1.75 * exp(-4.4*deltamax_MDR / R) + 1.0); // Set value of average pressure along yield surface if ( *Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR ) { - const double phertz = 4*Eeff*sqrt(delta_MDR)/(3*MY_PI*sqrt(R)); + const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); if ( phertz > pY ) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; - *cA_offset = MY_PI*(pow(*deltaY_offset,2.0) - *deltaY_offset*R); + *cA_offset = MY_PI * (pow(*deltaY_offset, 2.0) - *deltaY_offset * R); } } @@ -708,19 +708,19 @@ double GranSubModNormalMDR::calculate_forces() const double cA = *cA_offset; // contact area intercept if ( *Yflag_offset == 0.0 ) { // elastic contact - A = 4.0*R; - B = 2.0*R; + A = 4.0 * R; + B = 2.0 * R; deltae1D = delta_MDR; - amax = sqrt(deltamax_MDR*R); + amax = sqrt(deltamax_MDR * R); } else { // plastic contact - amax = sqrt((2.0*deltamax_MDR*R - pow(deltamax_MDR,2.0)) + cA/MY_PI); - A = 4.0*pY/Eeff*amax; - B = 2.0*amax; - const double deltae1Dmax = A/2.0; // maximum transformed elastic displacement - const double Fmax = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1Dmax/A) - (1.0 - 2.0*deltae1Dmax/A)*sqrt(4.0*deltae1Dmax/A - 4.0*pow(deltae1Dmax,2.0)/pow(A,2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 + amax = sqrt((2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2.0)) + cA / MY_PI); + A = 4.0 * pY / Eeff * amax; + B = 2.0 * amax; + const double deltae1Dmax = A / 2.0; // maximum transformed elastic displacement + const double Fmax = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1Dmax / A) - (1.0 - 2.0 * deltae1Dmax / A) * sqrt(4.0 * deltae1Dmax / A - 4.0 * pow(deltae1Dmax, 2.0) / pow(A, 2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax*(2*pow(amax,2.0)*(-1 + nu) - (-1 + 2*nu)*zR*(-zR + sqrt(pow(amax,2.0) + pow(zR,2.0)))))/((MY_PI*pow(amax,2.0))*2*G*sqrt(pow(amax,2.0) + pow(zR,2.0))); - deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR)/(1 + deltaR/deltae1Dmax); // transformed elastic displacement + deltaR = (Fmax * (2 * pow(amax, 2.0) * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(pow(amax, 2.0) + pow(zR, 2.0)))))/((MY_PI * pow(amax, 2.0)) * 2 * G * sqrt(pow(amax, 2.0) + pow(zR, 2.0))); + deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // transformed elastic displacement // added for rigid flat placement *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); @@ -728,34 +728,34 @@ double GranSubModNormalMDR::calculate_forces() double a_na; double a_fac = 0.99; - (deltae1D >= 0.0) ? a_na = B*sqrt(A - deltae1D)*sqrt(deltae1D)/A : a_na = 0.0; + (deltae1D >= 0.0) ? a_na = B * sqrt(A - deltae1D) * sqrt(deltae1D) / A : a_na = 0.0; double aAdh = *aAdh_offset; - if (aAdh > a_fac*amax) aAdh = a_fac*amax; + if (aAdh > a_fac * amax) aAdh = a_fac * amax; if ( gamma > 0.0 ) { // adhesive contact double g_aAdh; if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); - if ( std::isnan(F_MDR) ) { + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2.0) / pow(A, 2.0))); + if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } - *aAdh_offset = a_fac*a_na; + *aAdh_offset = a_fac * a_na; } else { - const double lmax = sqrt(2.0*MY_PI*aAdh*gamma/Eeff); - g_aAdh = A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh,2.0)); - const double acrit = (-((pow(B,2)*gamma*MY_PI)/(pow(A,2)*Eeff)) + (pow(2,THIRD)*pow(B,4)*pow(gamma,2)*pow(MY_PI,FIVETHIRDS))/ - (pow(A,2)*pow(Eeff,2)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/pow(Eeff,2),THIRD)) + (pow(MY_PI/2.,THIRD)*pow((27*pow(A,4)*pow(B,4)*gamma)/Eeff - - (2*pow(B,6)*pow(gamma,3)*pow(MY_PI,2))/pow(Eeff,3) + (3*sqrt(3)*sqrt(27*pow(A,8)*pow(B,8)*pow(Eeff,2)*pow(gamma,2) - 4*pow(A,4)*pow(B,10)*pow(gamma,4)*pow(MY_PI,2)))/ - pow(Eeff,2),THIRD))/pow(A,2))/6; + const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma / Eeff); + g_aAdh = A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh, 2.0)); + const double acrit = (-((pow(B, 2) * gamma * MY_PI) / (pow(A, 2) * Eeff)) + (pow(2, THIRD) * pow(B, 4) * pow(gamma, 2) * pow(MY_PI, FIVETHIRDS)) / + (pow(A, 2) * pow(Eeff, 2) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - + 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / pow(Eeff, 2), THIRD)) + (pow(MY_PI / 2., THIRD) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - + (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / + pow(Eeff, 2), THIRD)) / pow(A, 2)) / 6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 const double deltaeAdh = g_aAdh; - const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); - const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; + const double F_na = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2.0) / pow(A, 2.0))); + const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; - if ( std::isnan(F_MDR) ) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); + if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); } else { // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 if ( aAdh < acrit ) { aAdh = 0.0; @@ -770,36 +770,36 @@ double GranSubModNormalMDR::calculate_forces() double fa2; double dfda; for (int lv1 = 0; lv1 < maxIterations; ++lv1) { - fa = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - ( A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0)) ); + fa = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh_tmp, 2.0))); if (abs(fa) < error1) { break; } - dfda = -((aAdh_tmp*A)/(B*sqrt(-pow(aAdh_tmp,2.0) + pow(B,2.0)/4.0))) + (gamma*sqrt(MY_PI/2.0))/(Eeff*sqrt((aAdh_tmp*gamma)/Eeff)); - aAdh_tmp = aAdh_tmp - fa/dfda; - fa2 = deltae1D + sqrt(2.0*MY_PI*aAdh_tmp*gamma/Eeff) - (A/2 - A/B*sqrt(pow(B,2.0)/4 - pow(aAdh_tmp,2.0))); - if (abs(fa-fa2) < error2) { + dfda = -((aAdh_tmp * A) / (B * sqrt(-pow(aAdh_tmp, 2.0) + pow(B, 2.0) / 4.0))) + (gamma * sqrt(MY_PI / 2.0)) / (Eeff * sqrt((aAdh_tmp * gamma) / Eeff)); + aAdh_tmp = aAdh_tmp - fa / dfda; + fa2 = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh_tmp, 2.0))); + if (abs(fa - fa2) < error2) { break; } - if (lv1 == maxIterations-1){ + if (lv1 == maxIterations - 1){ aAdh_tmp = 0.0; } } aAdh = aAdh_tmp; - g_aAdh = A/2.0 - A/B*sqrt(pow(B,2.0)/4.0 - pow(aAdh,2.0)); + g_aAdh = A / 2.0 - A / B * sqrt(pow(B, 2.0) / 4.0 - pow(aAdh, 2.0)); const double deltaeAdh = g_aAdh; - const double F_na = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltaeAdh/A) - (1.0 - 2.0*deltaeAdh/A)*sqrt(4.0*deltaeAdh/A - 4.0*pow(deltaeAdh,2.0)/pow(A,2.0))); - const double F_Adhes = 2.0*Eeff*(deltae1D - deltaeAdh)*aAdh; + const double F_na = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2.0) / pow(A, 2.0))); + const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; - if ( std::isnan(F_MDR) ) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); + if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); } *aAdh_offset = aAdh; } } } else { // non-adhesive contact *aAdh_offset = a_na; - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff*(A*B/4.0)*(acos(1.0 - 2.0*deltae1D/A) - (1.0 - 2.0*deltae1D/A)*sqrt(4.0*deltae1D/A - 4.0*pow(deltae1D,2.0)/pow(A,2.0))); - if ( std::isnan(F_MDR) ) { + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2.0) / pow(A, 2.0))); + if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, non-adhesive case"); } } @@ -810,49 +810,49 @@ double GranSubModNormalMDR::calculate_forces() // contact penalty scheme penalty_offset = & history[PENALTY]; double pij = *penalty_offset; - const double wij = std::max(1.0-pij,0.0); + const double wij = MAX(1.0 - pij, 0.0); // area related calculations double Ac; - (*Yflag_offset == 0.0) ? Ac = MY_PI*delta*R : Ac = MY_PI*((2.0*delta*R - pow(delta,2.0)) + cA/MY_PI); + (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2.0)) + cA / MY_PI); if (Ac < 0.0 ) Ac = 0.0; - Atot_sum[i] += wij*(Ac - 2.0*MY_PI*R*(deltamax_MDR + delta_BULK)); - Acon1[i] += wij*Ac; + Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); + Acon1[i] += wij * Ac; // bulk force calculation double F_BULK; - (delta_BULK <= 0.0) ? F_BULK = 0.0 : F_BULK = (1.0/Vgeo[i])*Acon0[i]*delta_BULK*kappa*Ac; + (delta_BULK <= 0.0) ? F_BULK = 0.0 : F_BULK = (1.0 / Vgeo[i]) * Acon0[i] * delta_BULK * kappa * Ac; // total force calculation (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; // mean surface dipslacement calculation - *Ac_offset = wij*Ac; + *Ac_offset = wij * Ac; // radius update scheme quantity calculation - Vcaps[i] += (MY_PI/3.0)*pow(delta,2.0)*(3.0*R - delta); + Vcaps[i] += (MY_PI / 3.0) * pow(delta, 2.0) * (3.0 * R - delta); - const double Fntmp = wij*(F_MDR + F_BULK); - const double fx = Fntmp*gm->nx[0]; - const double fy = Fntmp*gm->nx[1]; - const double fz = Fntmp*gm->nx[2]; - const double bx = -(Ro - deltao)*gm->nx[0]; - const double by = -(Ro - deltao)*gm->nx[1]; - const double bz = -(Ro - deltao)*gm->nx[2]; - const double eps_bar_contact = (1.0/(3*kappa*Velas[i]))*(fx*bx + fy*by + fz*bz); + const double Fntmp = wij * (F_MDR + F_BULK); + const double fx = Fntmp * gm->nx[0]; + const double fy = Fntmp * gm->nx[1]; + const double fz = Fntmp * gm->nx[2]; + const double bx = -(Ro - deltao) * gm->nx[0]; + const double by = -(Ro - deltao) * gm->nx[1]; + const double bz = -(Ro - deltao) * gm->nx[2]; + const double eps_bar_contact = (1.0 / (3 * kappa * Velas[i])) * (fx * bx + fy * by + fz * bz); eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ - const double Vo = (4.0/3.0)*MY_PI*pow(Ro,3.0); - dRnumerator[i] += -Vo*(eps_bar_contact - *eps_bar_offset) - wij*MY_PI*ddeltao*( 2.0*deltao*Ro - pow(deltao,2.0) + pow(R,2.0) - pow(Ro,2.0) ); - dRdenominator[i] += wij*2.0*MY_PI*R*(deltao + R - Ro); + const double Vo = (4.0 / 3.0) * MY_PI * pow(Ro, 3.0); + dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2.0) + pow(R, 2.0) - pow(Ro, 2.0)); + dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } *eps_bar_offset = eps_bar_contact; - sigmaxx[i] += (1.0/Velas[i])*(fx*bx); - sigmayy[i] += (1.0/Velas[i])*(fy*by); - sigmazz[i] += (1.0/Velas[i])*(fz*bz); + sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); + sigmayy[i] += (1.0 / Velas[i]) * (fy * by); + sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); } gm->i = i_true; @@ -862,14 +862,14 @@ double GranSubModNormalMDR::calculate_forces() double * penalty_offset = & history[PENALTY]; const double pij = *penalty_offset; - const double wij = std::max(1.0-pij,0.0); + const double wij = MAX(1.0 - pij, 0.0); *penalty_offset = 0.0; // assign final force if (gm->contact_type != PAIR) { - F = wij*F0; + F = wij * F0; } else { - F = wij*(F0 + F1)/2.0; + F = wij * (F0 + F1) / 2.0; } // calculate damping force @@ -877,18 +877,18 @@ double GranSubModNormalMDR::calculate_forces() double Eeff; double Reff; if (gm->contact_type == PAIR) { - Eeff = E/(2.0*(1.0-pow(nu,2.0))); - Reff = pow((1/gm->radi + 1/gm->radj),-1); + Eeff = E / (2.0 * (1.0 - pow(nu, 2.0))); + Reff = pow((1 / gm->radi + 1 / gm->radj), -1); } else { - Eeff = E/(1.0-pow(nu,2.0)); + Eeff = E / (1.0 - pow(nu, 2.0)); Reff = gm->radi; } const double kn = Eeff*Reff; - const double beta = -log(CoR)/sqrt(pow(log(CoR),2.0) + MY_PI*MY_PI); - const double damp_prefactor = beta*sqrt(gm->meff*kn); - const double F_DAMP = -damp_prefactor*(gm->vnnr); + const double beta = -log(CoR) / sqrt(pow(log(CoR), 2.0) + MY_PI * MY_PI); + const double damp_prefactor = beta * sqrt(gm->meff * kn); + const double F_DAMP = -damp_prefactor * (gm->vnnr); - F += wij*F_DAMP; + F += wij * F_DAMP; } return F; From 86e0b7e1d14c6e5bf3906091bbc5f9bf186c9909 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 27 Dec 2024 12:58:58 -0700 Subject: [PATCH 27/74] Consolidating history access in gran sub mod --- src/GRANULAR/gran_sub_mod_normal.cpp | 86 ++++++++++++---------------- 1 file changed, 37 insertions(+), 49 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index adefabb62c..ef1d07f3f4 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -543,8 +543,6 @@ double GranSubModNormalMDR::calculate_forces() double F1 = 0.0; // force on contact side 1 double R0 = 0.0; double R1 = 0.0; - int i0 = 0; - int i1 = 0; double delta = gm->delta; // apparent overlap double * history = & gm->history[history_index]; // load in all history variables @@ -582,54 +580,44 @@ double GranSubModNormalMDR::calculate_forces() } R0 = gm->radi; R1 = gm->radj; - i0 = gm->i; - i1 = gm->j; double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); - (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); - (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); + (R0 < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); + (R0 > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); - if (delta_geo / gm->radi > overlap_limit) { - delta_geo = gm->radi * overlap_limit; + if (delta_geo / R0 > overlap_limit) { + delta_geo = R0 * overlap_limit; } else if (delta_geo_alt / gm->radj > overlap_limit) { delta_geo = deltamax - gm->radj * overlap_limit; } double deltap = deltap0 + deltap1; delta = delta_geo + (deltap0 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); - } - delta_offset = & history[DELTA_0]; - deltao_offset = & history[DELTAO_0]; - delta_MDR_offset = & history[DELTA_MDR_0]; - delta_BULK_offset = & history[DELTA_BULK_0]; - deltamax_MDR_offset = & history[DELTAMAX_MDR_0]; - Yflag_offset = & history[YFLAG_0]; - deltaY_offset = & history[DELTAY_0]; - cA_offset = & history[CA_0]; - aAdh_offset = & history[AADH_0]; - Ac_offset = & history[AC_0]; - eps_bar_offset = & history[EPS_BAR_0]; - deltap_offset = & history[DELTAP_0]; } else { if (gm->contact_type != PAIR) break; // contact with particle-wall requires only one evaluation if (itag_true < jtag_true) { - gm->i = i_true; - gm->j = j_true; - gm->radi = radi_true; - gm->radj = radj_true; - } else { - gm->i = j_true; - gm->j = i_true; - gm->radi = radj_true; - gm->radj = radi_true; + gm->i = i_true; + gm->j = j_true; + gm->radi = radi_true; + gm->radj = radj_true; + } else { + gm->i = j_true; + gm->j = i_true; + gm->radi = radj_true; + gm->radj = radi_true; } + // QUESTION: R0/R1 here are never defined so they default to zero + // did you mean to define: + // R0 = gm->radi; + // R1 = gm->radj; + // here to mirror above? double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); - double delta_geoOpt2 = deltamax*(deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); + double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); @@ -641,21 +629,21 @@ double GranSubModNormalMDR::calculate_forces() double deltap = deltap0 + deltap1; delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); - - delta_offset = & history[DELTA_1]; - deltao_offset = & history[DELTAO_1]; - delta_MDR_offset = & history[DELTA_MDR_1]; - delta_BULK_offset = & history[DELTA_BULK_1]; - deltamax_MDR_offset = & history[DELTAMAX_MDR_1]; - Yflag_offset = & history[YFLAG_1]; - deltaY_offset = & history[DELTAY_1]; - cA_offset = & history[CA_1]; - aAdh_offset = & history[AADH_1]; - Ac_offset = & history[AC_1]; - eps_bar_offset = & history[EPS_BAR_1]; - deltap_offset = & history[DELTAP_1]; } + delta_offset = & history[DELTA_0 + contactSide]; + deltao_offset = & history[DELTAO_0 + contactSide]; + delta_MDR_offset = & history[DELTA_MDR_0 + contactSide]; + delta_BULK_offset = & history[DELTA_BULK_0 + contactSide]; + deltamax_MDR_offset = & history[DELTAMAX_MDR_0 + contactSide]; + Yflag_offset = & history[YFLAG_0 + contactSide]; + deltaY_offset = & history[DELTAY_0 + contactSide]; + cA_offset = & history[CA_0 + contactSide]; + aAdh_offset = & history[AADH_0 + contactSide]; + Ac_offset = & history[AC_0 + contactSide]; + eps_bar_offset = & history[EPS_BAR_0 + contactSide]; + deltap_offset = & history[DELTAP_0 + contactSide]; + // temporary i and j indices const int i = gm->i; const int j = gm->j; @@ -673,7 +661,7 @@ double GranSubModNormalMDR::calculate_forces() *deltao_offset = deltao; double ddelta_MDR, ddelta_BULK; - if ( psi[i] < psi_b ) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components + if (psi[i] < psi_b) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components ddelta_MDR = MIN(ddelta - ddelta_bar[i], delta - *delta_MDR_offset); ddelta_BULK = ddelta_bar[i]; } else { // if false, no bulk response, full displacement increment goes to the MDR component @@ -688,8 +676,8 @@ double GranSubModNormalMDR::calculate_forces() if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; - const double pY = Y * (1.75 * exp(-4.4*deltamax_MDR / R) + 1.0); // Set value of average pressure along yield surface - if ( *Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR ) { + const double pY = Y * (1.75 * exp(-4.4 * deltamax_MDR / R) + 1.0); // Set value of average pressure along yield surface + if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); if ( phertz > pY ) { *Yflag_offset = 1.0; @@ -738,7 +726,7 @@ double GranSubModNormalMDR::calculate_forces() if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2.0) / pow(A, 2.0))); if (std::isnan(F_MDR)) { - error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); + error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } *aAdh_offset = a_fac * a_na; } else { @@ -883,7 +871,7 @@ double GranSubModNormalMDR::calculate_forces() Eeff = E / (1.0 - pow(nu, 2.0)); Reff = gm->radi; } - const double kn = Eeff*Reff; + const double kn = Eeff * Reff; const double beta = -log(CoR) / sqrt(pow(log(CoR), 2.0) + MY_PI * MY_PI); const double damp_prefactor = beta * sqrt(gm->meff * kn); const double F_DAMP = -damp_prefactor * (gm->vnnr); From 255e50cfc37be4589d0e52632c870e687ae05344 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Sat, 28 Dec 2024 11:14:05 -0700 Subject: [PATCH 28/74] Style changes to gransubmod --- src/GRANULAR/gran_sub_mod_normal.cpp | 81 +++++++++++++++------------- 1 file changed, 45 insertions(+), 36 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index ef1d07f3f4..1079f2b0e3 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -37,6 +37,9 @@ static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) static constexpr double FOURTHIRDS = (4.0 / 3.0); // 4/3 static constexpr double FIVETHIRDS = (5.0 / 3.0); // 5/3 static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) +static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphson for MDR static const char cite_mdr[] = "MDR contact model command: \n\n" @@ -614,7 +617,7 @@ double GranSubModNormalMDR::calculate_forces() // did you mean to define: // R0 = gm->radi; // R1 = gm->radj; - // here to mirror above? + // here to mirror above? After confirming, these two conditions can be easily collapsed to remove duplication and clarify differences (also replace gm->radi/radj with R0/R1) double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); @@ -670,7 +673,7 @@ double GranSubModNormalMDR::calculate_forces() } const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement *delta_MDR_offset = delta_MDR; // Update old MDR displacement - const double delta_BULK = std::max(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement + const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement *delta_BULK_offset = delta_BULK; // update old bulk displacement if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; @@ -682,32 +685,36 @@ double GranSubModNormalMDR::calculate_forces() if ( phertz > pY ) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; - *cA_offset = MY_PI * (pow(*deltaY_offset, 2.0) - *deltaY_offset * R); + *cA_offset = MY_PI * (pow(*deltaY_offset, 2) - *deltaY_offset * R); } } // MDR force calculation double F_MDR; - double A; // height of elliptical indenter + double A, Ainv; // height of elliptical indenter double B; // width of elliptical indenter double deltae1D; // transformed elastic displacement double deltaR; // displacement correction - double amax; // maximum experienced contact radius + double amax, amaxsq; // maximum experienced contact radius const double cA = *cA_offset; // contact area intercept if ( *Yflag_offset == 0.0 ) { // elastic contact A = 4.0 * R; + Ainv = 1.0 / A; B = 2.0 * R; deltae1D = delta_MDR; amax = sqrt(deltamax_MDR * R); } else { // plastic contact - amax = sqrt((2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2.0)) + cA / MY_PI); + amax = sqrt((2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2)) + cA / MY_PI); + amaxsq = amax * amax; // TODO later, breaks BFB A = 4.0 * pY / Eeff * amax; + Ainv = 1.0 / A; // TODO later, breaks BFB B = 2.0 * amax; - const double deltae1Dmax = A / 2.0; // maximum transformed elastic displacement - const double Fmax = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1Dmax / A) - (1.0 - 2.0 * deltae1Dmax / A) * sqrt(4.0 * deltae1Dmax / A - 4.0 * pow(deltae1Dmax, 2.0) / pow(A, 2.0))); // force caused by full submersion of elliptical indenter to depth of A/2 + const double deltae1Dmax = A * 0.5; // maximum transformed elastic displacement + const double Fmax = Eeff * (A * B * 0.25) * acos(1.0 - 2.0 * deltae1Dmax / A) - (1.0 - 2.0 * deltae1Dmax / A) * sqrt(4.0 * deltae1Dmax / A - 4.0 * pow(deltae1Dmax, 2) / pow(A, 2)); // force caused by full submersion of elliptical indenter to depth of A/2 const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax * (2 * pow(amax, 2.0) * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(pow(amax, 2.0) + pow(zR, 2.0)))))/((MY_PI * pow(amax, 2.0)) * 2 * G * sqrt(pow(amax, 2.0) + pow(zR, 2.0))); + deltaR = (Fmax * (2 * pow(amax, 2) * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(pow(amax, 2) + pow(zR, 2))))); + deltaR /= (MY_PI * pow(amax, 2) * 2 * G * sqrt(pow(amax, 2) + pow(zR, 2))); deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // transformed elastic displacement // added for rigid flat placement @@ -721,26 +728,31 @@ double GranSubModNormalMDR::calculate_forces() if (aAdh > a_fac * amax) aAdh = a_fac * amax; if ( gamma > 0.0 ) { // adhesive contact - double g_aAdh; + double g_aAdh; if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2.0) / pow(A, 2.0))); + if (deltae1D <= 0.0) { + F_MDR = 0.0; + } else { + F_MDR = Eeff * (A * B * 0.25); + F_MDR *= acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2) / pow(A, 2)); + } if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } *aAdh_offset = a_fac * a_na; } else { const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma / Eeff); - g_aAdh = A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh, 2.0)); + g_aAdh = A * 0.5 - A / B * sqrt(pow(B, 2.0) * 0.25 - pow(aAdh, 2)); const double acrit = (-((pow(B, 2) * gamma * MY_PI) / (pow(A, 2) * Eeff)) + (pow(2, THIRD) * pow(B, 4) * pow(gamma, 2) * pow(MY_PI, FIVETHIRDS)) / (pow(A, 2) * pow(Eeff, 2) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - - 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / pow(Eeff, 2), THIRD)) + (pow(MY_PI / 2., THIRD) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - + 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / pow(Eeff, 2), THIRD)) + (pow(MY_PI * 0.5, THIRD) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / pow(Eeff, 2), THIRD)) / pow(A, 2)) / 6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 const double deltaeAdh = g_aAdh; - const double F_na = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2.0) / pow(A, 2.0))); + const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2) / pow(A, 2))); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); @@ -750,33 +762,30 @@ double GranSubModNormalMDR::calculate_forces() F_MDR = 0.0; } else { // newton-raphson to find aAdh - const double maxIterations = 100; - const double error1 = 1e-10; - const double error2 = 1e-16; double aAdh_tmp = aAdh; double fa; double fa2; double dfda; - for (int lv1 = 0; lv1 < maxIterations; ++lv1) { - fa = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh_tmp, 2.0))); - if (abs(fa) < error1) { + for (int lv1 = 0; lv1 < MDR_MAX_IT; ++lv1) { + fa = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh_tmp, 2))); + if (abs(fa) < MDR_EPSILON1) { break; } - dfda = -((aAdh_tmp * A) / (B * sqrt(-pow(aAdh_tmp, 2.0) + pow(B, 2.0) / 4.0))) + (gamma * sqrt(MY_PI / 2.0)) / (Eeff * sqrt((aAdh_tmp * gamma) / Eeff)); + dfda = -((aAdh_tmp * A) / (B * sqrt(-pow(aAdh_tmp, 2) + pow(B, 2) * 0.25))) + (gamma * sqrt(MY_PI * 0.5)) / (Eeff * sqrt((aAdh_tmp * gamma) / Eeff)); aAdh_tmp = aAdh_tmp - fa / dfda; - fa2 = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A / 2 - A / B * sqrt(pow(B, 2.0) / 4 - pow(aAdh_tmp, 2.0))); - if (abs(fa - fa2) < error2) { + fa2 = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh_tmp, 2))); + if (abs(fa - fa2) < MDR_EPSILON2) { break; } - if (lv1 == maxIterations - 1){ + if (lv1 == MDR_MAX_IT - 1){ aAdh_tmp = 0.0; } } aAdh = aAdh_tmp; - g_aAdh = A / 2.0 - A / B * sqrt(pow(B, 2.0) / 4.0 - pow(aAdh, 2.0)); + g_aAdh = A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh, 2)); const double deltaeAdh = g_aAdh; - const double F_na = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2.0) / pow(A, 2.0))); + const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2) / pow(A, 2))); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); @@ -786,7 +795,7 @@ double GranSubModNormalMDR::calculate_forces() } } else { // non-adhesive contact *aAdh_offset = a_na; - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B / 4.0) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2.0) / pow(A, 2.0))); + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2) / pow(A, 2))); if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, non-adhesive case"); } @@ -802,7 +811,7 @@ double GranSubModNormalMDR::calculate_forces() // area related calculations double Ac; - (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2.0)) + cA / MY_PI); + (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2)) + cA / MY_PI); if (Ac < 0.0 ) Ac = 0.0; Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; @@ -818,7 +827,7 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij * Ac; // radius update scheme quantity calculation - Vcaps[i] += (MY_PI / 3.0) * pow(delta, 2.0) * (3.0 * R - delta); + Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); const double Fntmp = wij * (F_MDR + F_BULK); const double fx = Fntmp * gm->nx[0]; @@ -832,8 +841,8 @@ double GranSubModNormalMDR::calculate_forces() double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ - const double Vo = (4.0 / 3.0) * MY_PI * pow(Ro, 3.0); - dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2.0) + pow(R, 2.0) - pow(Ro, 2.0)); + const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); + dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } *eps_bar_offset = eps_bar_contact; @@ -857,7 +866,7 @@ double GranSubModNormalMDR::calculate_forces() if (gm->contact_type != PAIR) { F = wij * F0; } else { - F = wij * (F0 + F1) / 2.0; + F = wij * (F0 + F1) * 0.5; } // calculate damping force @@ -865,16 +874,16 @@ double GranSubModNormalMDR::calculate_forces() double Eeff; double Reff; if (gm->contact_type == PAIR) { - Eeff = E / (2.0 * (1.0 - pow(nu, 2.0))); + Eeff = E / (2.0 * (1.0 - pow(nu, 2))); Reff = pow((1 / gm->radi + 1 / gm->radj), -1); } else { - Eeff = E / (1.0 - pow(nu, 2.0)); + Eeff = E / (1.0 - pow(nu, 2)); Reff = gm->radi; } const double kn = Eeff * Reff; - const double beta = -log(CoR) / sqrt(pow(log(CoR), 2.0) + MY_PI * MY_PI); + const double beta = -log(CoR) / sqrt(pow(log(CoR), 2) + MY_PI * MY_PI); const double damp_prefactor = beta * sqrt(gm->meff * kn); - const double F_DAMP = -damp_prefactor * (gm->vnnr); + const double F_DAMP = -damp_prefactor * gm->vnnr; F += wij * F_DAMP; } From 31963900da28cc3397493412918c273b4f7e0bfb Mon Sep 17 00:00:00 2001 From: William Zunker Date: Thu, 2 Jan 2025 16:45:05 -0500 Subject: [PATCH 29/74] Providing answers to commented questions --- src/GRANULAR/fix_granular_mdr.cpp | 32 ++++++++++++++++++++++++---- src/GRANULAR/gran_sub_mod_normal.cpp | 8 +++++++ 2 files changed, 36 insertions(+), 4 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 2563fb1fd8..106987fc02 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -131,6 +131,11 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) // QUESTION: can psi_b be different in different models? + // ANSWER: psi_b is a required argument when defining the mdr contact model (i.e. coeffs[4]). + // It is a unique parameter to only the mdr model. + // It is allowed to vary as a parameter meaning it can be different for each simulation. + // Like the other coeffs for the MDR model no sensible mixing rule exists at the moment + // meaning only one material type can be considered. psi_b_coeff = norm_model->psi_b; pre_force(0); @@ -156,6 +161,7 @@ void FixGranularMDR::pre_force(int) mean_surf_disp(); // QUESTION: What about fix wall/gran? + // Answer: We never considered interaction between the mdr contact model and fix wall/gran auto fix_list = modify->get_fix_by_style("wall/gran/region"); for (int w = 0; w < fix_list.size(); w++) { update_fix_gran_wall(fix_list[w]); @@ -283,6 +289,10 @@ void FixGranularMDR::end_of_step() } // QUESTION: does it make more sense to initialize these in pre_force? + // ANSWER: The resetting/intialization of these values could likely also be done in pre_force. + // I only placed them here since they should only be reset after all MDR calcs are done + // for a particular particle in a given step. However, if the resetting is done + // prior to any MDR calcs in the next step it should effectivily be the same. Velas[i] = Vo * (1.0 + eps_bar[i]); Vcaps[i] = 0.0; eps_bar[i] = 0.0; @@ -306,6 +316,13 @@ void FixGranularMDR::set_arrays(int i) { // QUESTION: which of these must be initialized to zero? // maybe just index_history_setup_flag? + // ANSWER: I would agree with how you have it right now. All of the variables being initialized + // to zero here should be zero when the atom is created. However, is it ever possible for + // calculate_forces() to be called without calling pre_force()? If the answer is no, then + // we might be able to move the initializations/resetting of Velas[i] through ddelta_bar[i] + // from end_of_step to pre_force. Then I think we could get rid of all the set arrays except + // for history_setup_flag. Vo will have to be redefined in pre_force to allow Velas[i] to be set. + // atom->dvector[index_Ro][i] = 0.0; // atom->dvector[index_Vgeo][i] = 0.0; // atom->dvector[index_Velas][i] = 0.0; @@ -370,6 +387,8 @@ void FixGranularMDR::radius_update() /* ---------------------------------------------------------------------- QUESTION: is there a physical description for this loop? + ANSWER: Screen for non-physical contacts occuring through obstructing particles. + Assign non-zero penalties to these contacts to adjust force evaluation. ------------------------------------------------------------------------- */ void FixGranularMDR::calculate_contact_penalty() @@ -426,6 +445,7 @@ void FixGranularMDR::calculate_contact_penalty() k &= NEIGHMASK; // QUESTION: why not start loop at jj+1? + // ANSWER: Good point, I can't think of any reason not to. if (kk == jj) continue; const double delx_ik = x[k][0] - xtmp; const double dely_ik = x[k][1] - ytmp; @@ -459,15 +479,16 @@ void FixGranularMDR::calculate_contact_penalty() double * pik = &history_ik[22]; // penalty for contact i and k // QUESTION: is this comment accurate? + // ANSWER: Yes, looks accurate // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central // if a & b are both local: - // calculate ab penalty and add to the one history entry - // if a is local & b is ghost: + // calculate ab penalty and add to the pab[0] history entry + // if a is local & b is ghost or vice versa: // each processor has a-b in nlist and independently calculates + adds penalty // if a & b are both ghosts: // skip calculation since it's performed on other proc - // This process requires newon off, or nlist may not include ab, ac, & bc + // This process requires newton off, or nlist may not include ab, ac, & bc const double r_max = MAX(r_ij, MAX(r_ik, r_jk)); if (r_ij == r_max) { // the central particle is k @@ -531,8 +552,10 @@ void FixGranularMDR::calculate_contact_penalty() } // QUESTION: is this ever supposed to happen? + // ANSWER: No, it means the neighbor lists are either (i) not being built frequently enough + // or (ii) the size of the neighbor list is too small. An error should be given. if (pjk == nullptr) - error->one(FLERR, "MDR could not find atom pair in neighbor list"); + error->one(FLERR, "Contact between a pair of particles was detected, however it is not reflected in the neighbor lists. To solve this issue either build the neighbor lists more frequently or increase their size (e.g. increase the skin distance)."); pjk[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); } @@ -545,6 +568,7 @@ void FixGranularMDR::calculate_contact_penalty() /* ---------------------------------------------------------------------- QUESTION: is there a physical description for this loop? + ANSWER: Calculate mean surface displacement increment for each particle ------------------------------------------------------------------------- */ void FixGranularMDR::mean_surf_disp() diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 1079f2b0e3..e65747f374 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -618,6 +618,14 @@ double GranSubModNormalMDR::calculate_forces() // R0 = gm->radi; // R1 = gm->radj; // here to mirror above? After confirming, these two conditions can be easily collapsed to remove duplication and clarify differences (also replace gm->radi/radj with R0/R1) + // ANSWER: If I am not mistaken R0 & R1 will always be set to non-zero values from the case above where contactSide = 0: + // R0 = gm->radi; + // R1 = gm->radj; + // Then their values will carry over into this else statement for the case of contactSide = 1. I don't want their values to change after they are set above, + // hence why I didn't redine them. + // + // However, this is written in a bit of a strange way now that I am reviewing it, I will give it some more thought. + double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); From 629cb9d0d3251c99616422b13ccdff88310b2f61 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 3 Jan 2025 10:34:48 -0700 Subject: [PATCH 30/74] Small updates and answers for MD --- src/GRANULAR/fix_granular_mdr.cpp | 65 ++++++++++++---------------- src/GRANULAR/gran_sub_mod_normal.cpp | 30 +++++++------ 2 files changed, 44 insertions(+), 51 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 106987fc02..a2ef4f31b2 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -46,7 +46,7 @@ using MathConst::MY_PI; static constexpr double EPSILON = 1e-16; -enum {MEAN_SURF_DISP, RADIUS_UPDATE}; +enum {COMM_RADIUS_UPDATE, COMM_DDELTA_BAR}; /* ---------------------------------------------------------------------- */ @@ -131,11 +131,15 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) // QUESTION: can psi_b be different in different models? - // ANSWER: psi_b is a required argument when defining the mdr contact model (i.e. coeffs[4]). + // ANSWER: psi_b is a required argument when defining the mdr contact model (i.e. coeffs[4]). // It is a unique parameter to only the mdr model. // It is allowed to vary as a parameter meaning it can be different for each simulation. // Like the other coeffs for the MDR model no sensible mixing rule exists at the moment - // meaning only one material type can be considered. + // meaning only one material type can be considered. + // ANSWER2: So users cannot define 2 MDR models with different moduli? + // Should an error be invoked if two MDR models are therefore defined? + // Should there be an error if a user uses a non-MDR model with an MDR model? + psi_b_coeff = norm_model->psi_b; pre_force(0); @@ -154,20 +158,25 @@ void FixGranularMDR::pre_force(int) { radius_update(); - comm_stage = RADIUS_UPDATE; + comm_stage = COMM_RADIUS_UPDATE; comm->forward_comm(this, 20); calculate_contact_penalty(); mean_surf_disp(); // QUESTION: What about fix wall/gran? - // Answer: We never considered interaction between the mdr contact model and fix wall/gran - auto fix_list = modify->get_fix_by_style("wall/gran/region"); - for (int w = 0; w < fix_list.size(); w++) { - update_fix_gran_wall(fix_list[w]); + // Answer: We never considered interaction between the mdr contact model and fix wall/gran + // ANSWER2: Ideally this would be added, but at least temporarily I added an + // error. This incompatibility should be noted in the docs + + auto fix_list = modify->get_fix_by_style("wall/gran"); + for (int i = 0; i < fix_list.size(); i++) { + if (!utils::strmatch(fix_list[i]->style, "wall/gran/region")) + error->all(FLERR, "MDR model currently only supports fix wall/gran/region, not fix wall/gran"); + update_fix_gran_wall(fix_list[i]); } - comm_stage = MEAN_SURF_DISP; + comm_stage = COMM_DDELTA_BAR; comm->forward_comm(this, 1); } @@ -177,7 +186,7 @@ int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_f { double **dvector = atom->dvector; int m = 0; - if (comm_stage == RADIUS_UPDATE) { + if (comm_stage == COMM_RADIUS_UPDATE) { for (int i = 0; i < n; i++) { int j = list[i]; buf[m++] = dvector[index_Ro][j]; // 1 @@ -218,7 +227,7 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) int m = 0; int last = first + n; - if (comm_stage == RADIUS_UPDATE) { + if (comm_stage == COMM_RADIUS_UPDATE) { for (int i = first; i < last; i++) { dvector[index_Ro][i] = buf[m++]; // 1 dvector[index_Vgeo][i] = buf[m++]; // 2 @@ -288,11 +297,6 @@ void FixGranularMDR::end_of_step() if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; } - // QUESTION: does it make more sense to initialize these in pre_force? - // ANSWER: The resetting/intialization of these values could likely also be done in pre_force. - // I only placed them here since they should only be reset after all MDR calcs are done - // for a particular particle in a given step. However, if the resetting is done - // prior to any MDR calcs in the next step it should effectivily be the same. Velas[i] = Vo * (1.0 + eps_bar[i]); Vcaps[i] = 0.0; eps_bar[i] = 0.0; @@ -303,8 +307,6 @@ void FixGranularMDR::end_of_step() Atot_sum[i] = 0.0; ddelta_bar[i] = 0.0; } - comm_stage = RADIUS_UPDATE; - comm->forward_comm(this, 20); } @@ -316,9 +318,9 @@ void FixGranularMDR::set_arrays(int i) { // QUESTION: which of these must be initialized to zero? // maybe just index_history_setup_flag? - // ANSWER: I would agree with how you have it right now. All of the variables being initialized - // to zero here should be zero when the atom is created. However, is it ever possible for - // calculate_forces() to be called without calling pre_force()? If the answer is no, then + // ANSWER: I would agree with how you have it right now. All of the variables being initialized + // to zero here should be zero when the atom is created. However, is it ever possible for + // calculate_forces() to be called without calling pre_force()? If the answer is no, then // we might be able to move the initializations/resetting of Velas[i] through ddelta_bar[i] // from end_of_step to pre_force. Then I think we could get rid of all the set arrays except // for history_setup_flag. Vo will have to be redefined in pre_force to allow Velas[i] to be set. @@ -386,9 +388,8 @@ void FixGranularMDR::radius_update() } /* ---------------------------------------------------------------------- - QUESTION: is there a physical description for this loop? - ANSWER: Screen for non-physical contacts occuring through obstructing particles. - Assign non-zero penalties to these contacts to adjust force evaluation. + Screen for non-physical contacts occuring through obstructing particles. + Assign non-zero penalties to these contacts to adjust force evaluation. ------------------------------------------------------------------------- */ void FixGranularMDR::calculate_contact_penalty() @@ -440,13 +441,10 @@ void FixGranularMDR::calculate_contact_penalty() const double radsum_ij = radi + radj; const double deltan_ij = radsum_ij - r_ij; if (deltan_ij < 0.0) continue; - for (int kk = jj; kk < jnum; kk++) { + for (int kk = jj + 1; kk < jnum; kk++) { k = jlist[kk]; k &= NEIGHMASK; - // QUESTION: why not start loop at jj+1? - // ANSWER: Good point, I can't think of any reason not to. - if (kk == jj) continue; const double delx_ik = x[k][0] - xtmp; const double dely_ik = x[k][1] - ytmp; const double delz_ik = x[k][2] - ztmp; @@ -478,9 +476,6 @@ void FixGranularMDR::calculate_contact_penalty() history_ik = &allhistory[size_history * kk]; double * pik = &history_ik[22]; // penalty for contact i and k - // QUESTION: is this comment accurate? - // ANSWER: Yes, looks accurate - // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central // if a & b are both local: // calculate ab penalty and add to the pab[0] history entry @@ -551,11 +546,8 @@ void FixGranularMDR::calculate_contact_penalty() } } - // QUESTION: is this ever supposed to happen? - // ANSWER: No, it means the neighbor lists are either (i) not being built frequently enough - // or (ii) the size of the neighbor list is too small. An error should be given. if (pjk == nullptr) - error->one(FLERR, "Contact between a pair of particles was detected, however it is not reflected in the neighbor lists. To solve this issue either build the neighbor lists more frequently or increase their size (e.g. increase the skin distance)."); + error->one(FLERR, "Contact between a pair of particles was detected by the MDR model, however it is not reflected in the neighbor lists. To solve this issue either build the neighbor lists more frequently or increase their size (e.g. increase the skin distance)."); pjk[0] += 1.0 / (1.0 + std::exp(-50.0 * (alpha / MY_PI - 0.5))); } @@ -567,8 +559,7 @@ void FixGranularMDR::calculate_contact_penalty() /* ---------------------------------------------------------------------- - QUESTION: is there a physical description for this loop? - ANSWER: Calculate mean surface displacement increment for each particle + Calculate mean surface displacement increment for each particle ------------------------------------------------------------------------- */ void FixGranularMDR::mean_surf_disp() diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index e65747f374..ef77e138b1 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -40,6 +40,7 @@ static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/ static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphson for MDR +static constexpr double MDR_OVERLAP_LIMIT = 0.75; // Maximum contact overlap for MDR static const char cite_mdr[] = "MDR contact model command: \n\n" @@ -561,7 +562,6 @@ double GranSubModNormalMDR::calculate_forces() if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; deltamax = *deltamax_offset; - double overlap_limit = 0.75; for (int contactSide = 0; contactSide < 2; contactSide++) { double *delta_offset, *deltao_offset, *delta_MDR_offset, *delta_BULK_offset; @@ -587,13 +587,13 @@ double GranSubModNormalMDR::calculate_forces() double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); - (R0 < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); - (R0 > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); + (R0 < R1) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); + (R0 > R1) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); - if (delta_geo / R0 > overlap_limit) { - delta_geo = R0 * overlap_limit; - } else if (delta_geo_alt / gm->radj > overlap_limit) { - delta_geo = deltamax - gm->radj * overlap_limit; + if (delta_geo / R0 > MDR_OVERLAP_LIMIT) { + delta_geo = R0 * MDR_OVERLAP_LIMIT; + } else if (delta_geo_alt / R1 > MDR_OVERLAP_LIMIT) { + delta_geo = deltamax - R1 * MDR_OVERLAP_LIMIT; } double deltap = deltap0 + deltap1; @@ -618,24 +618,26 @@ double GranSubModNormalMDR::calculate_forces() // R0 = gm->radi; // R1 = gm->radj; // here to mirror above? After confirming, these two conditions can be easily collapsed to remove duplication and clarify differences (also replace gm->radi/radj with R0/R1) - // ANSWER: If I am not mistaken R0 & R1 will always be set to non-zero values from the case above where contactSide = 0: + // ANSWER: If I am not mistaken R0 & R1 will always be set to non-zero values from the case above where contactSide = 0: // R0 = gm->radi; // R1 = gm->radj; - // Then their values will carry over into this else statement for the case of contactSide = 1. I don't want their values to change after they are set above, + // Then their values will carry over into this else statement for the case of contactSide = 1. I don't want their values to change after they are set above, // hence why I didn't redine them. // // However, this is written in a bit of a strange way now that I am reviewing it, I will give it some more thought. - + // ANSWER2: What if the contact type is WALL, then the iteration over contactSide = 0 will skip + // defining R0 and R1? Is that correct? + double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); - if (delta_geo / gm->radi > overlap_limit) { - delta_geo = gm->radi * overlap_limit; - } else if (delta_geo_alt / gm->radj > overlap_limit) { - delta_geo = deltamax - gm->radj * overlap_limit; + if (delta_geo / gm->radi > MDR_OVERLAP_LIMIT) { + delta_geo = gm->radi * MDR_OVERLAP_LIMIT; + } else if (delta_geo_alt / gm->radj > MDR_OVERLAP_LIMIT) { + delta_geo = deltamax - gm->radj * MDR_OVERLAP_LIMIT; } double deltap = deltap0 + deltap1; From 534632a59803d57ff37a655cdee0da2ffb85d30e Mon Sep 17 00:00:00 2001 From: William Zunker Date: Fri, 3 Jan 2025 14:29:14 -0500 Subject: [PATCH 31/74] Answered commented questions --- src/GRANULAR/fix_granular_mdr.cpp | 16 +++++++++++++++- src/GRANULAR/gran_sub_mod_normal.cpp | 1 + 2 files changed, 16 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index a2ef4f31b2..2f6676dcce 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -139,6 +139,19 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) // ANSWER2: So users cannot define 2 MDR models with different moduli? // Should an error be invoked if two MDR models are therefore defined? // Should there be an error if a user uses a non-MDR model with an MDR model? + // ANSWER3: So users cannot define 2 MDR models with different moduli? + // -> Correct, as of now it only makes sense to have 1 MDR model with one set of material + // properties defined per simulation. + // Should an error be invoked if two MDR models are therefore defined? + // -> Yes, it would be good to have an error alerting the user that only 1 MDR model + // is allowed to be defined. + // Should there be an error if a user uses a non-MDR model with an MDR model? + // -> It depends, if it is a rolling or tangential model then its okay. We superimpose + // the MDR model with a rolling and tangential model for the tableting simulation. + // However, I don't think we should allow other normal models to be defined. I don't + // really know what it would mean physically if a hooke-particle contacted a mdr-particle. + // The gran/wall/region interaction should also be MDR so that the mean surface displacement + // is correctly calculated. psi_b_coeff = norm_model->psi_b; @@ -165,9 +178,10 @@ void FixGranularMDR::pre_force(int) mean_surf_disp(); // QUESTION: What about fix wall/gran? - // Answer: We never considered interaction between the mdr contact model and fix wall/gran + // ANSWER: We never considered interaction between the mdr contact model and fix wall/gran // ANSWER2: Ideally this would be added, but at least temporarily I added an // error. This incompatibility should be noted in the docs + // ANSWER3: Sounds good. auto fix_list = modify->get_fix_by_style("wall/gran"); for (int i = 0; i < fix_list.size(); i++) { diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index ef77e138b1..1c3df456f9 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -627,6 +627,7 @@ double GranSubModNormalMDR::calculate_forces() // However, this is written in a bit of a strange way now that I am reviewing it, I will give it some more thought. // ANSWER2: What if the contact type is WALL, then the iteration over contactSide = 0 will skip // defining R0 and R1? Is that correct? + // ANSWER3: Correct, but in that case they are not needed since there is no partitioning of the displacement. double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); From 2b10fc153b291a1e7d8c388f559b86877b143b51 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Fri, 3 Jan 2025 17:43:38 -0500 Subject: [PATCH 32/74] Started adding mdr model to pair_granular.rst --- doc/src/pair_granular.rst | 62 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 62 insertions(+) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index e0f15ccd62..2aec9828ea 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -82,6 +82,7 @@ and their required arguments are: 3. *hertz/material* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu` 4. *dmt* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu`, :math:`\gamma` 5. *jkr* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu`, :math:`\gamma` +6. *mdr* : :math:`E`, :math:`\nu`, :math:`Y`, :math:`\Delta\gamma`, :math:`\psi_b`, :math:`e` Here, :math:`k_n` is spring stiffness (with units that depend on model choice, see below); :math:`\eta_{n0}` is a damping prefactor (or, in its @@ -162,6 +163,45 @@ initially will not experience force until they come into contact experience a tensile force up to :math:`3\pi\gamma R`, at which point they lose contact. +The *mdr* model is a mechanically-derived contact model able to capture the +contact response between adhesive elastic-plastic particles into large deformation. +The inputs to the model are primarily physical material +properties: Young's Modulus :math:`E`, Poisson's ratio :math:`\nu`, +yield stress :math:`Y`, effective surface energy :math:`\Delta\gamma`, and +coefficent of restitution :math:`e`. The execption is the critical confinement +ratio :math:`\psi_b` which is a geometrically motivated criterion for determining +when the bulk elastic response will trigger. The adhesive response is based on +a JKR-type fracture mechanics based formulation that is valid into large deformation. + +The majority of the theoritical foundations of the *mdr* model are developed in the +two part series :ref:`Zunker and Kamrin Part I ` and +:ref:`Zunker and Kamrin Part II `. Additional development +of the model and demonstration of its ability to simulate industrially relavant +powder compaction processes are presented in :ref:`Zunker et al. ` + +.. note:: + + The *mdr* model requires some specific settings to function properly, + please read the following text carefully to ensure all requirments are + followed. + +Newton's third law must be set *off*. This ensures that the neighbor lists +are constructed properly for the topological penalty algorithm used to screen +for non-physical contacts occurring through obstructing particles, an issue +prevelant under large deformation conditions. For more information on this +algorithm see :ref:`Zunker et al. ` + +.. code-block:: LAMMPS + + newton off + +The damping model must be set to *none*. The *mdr* model already has a built +in damping model. + +.. code-block:: LAMMPS + + pair_coeff * * mdr 5e6 0.4 1.9e5 2 0.5 0.5 damping none + ---------- In addition, the normal force is augmented by a damping term of the @@ -870,6 +910,28 @@ solids. Proc. R. Soc. Lond. A, 324(1558), 301-313. Y. P. (1975). Effect of contact deformations on the adhesion of particles. Journal of Colloid and interface science, 53(2), 314-326. +.. _Zunker2024I: + +**(Zunker et al, 2024)** Zunker, W., & Kamrin, K. (2024). +A mechanically-derived contact model for adhesive elastic-perfectly +plastic particles, Part I: Utilizing the method of dimensionality +reduction. Journal of the Mechanics and Physics of Solids, 183, 105492. + +.. _Zunker2024II: + +**(Zunker et al, 2024)** Zunker, W., & Kamrin, K. (2024). +A mechanically-derived contact model for adhesive elastic-perfectly +plastic particles, Part II: Contact under high compaction—modeling +a bulk elastic response. Journal of the Mechanics and Physics of Solids, +183, 105493. + +.. _Zunker2025: + +**(Zunker et al, 2025)** Zunker, W., Dunatunga, S., Thakur, S., +Tang, P., & Kamrin, K. (2025). Experimentally validated DEM for large +deformation powder compaction: mechanically-derived contact model and +screening of non-physical contacts. engrXiv. + .. _Luding2008: **(Luding, 2008)** Luding, S. (2008). Cohesive, frictional powders: From 119aa59016ebc59c32601db78ccb3e921cb0877d Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 3 Jan 2025 16:47:16 -0700 Subject: [PATCH 33/74] Improving error checks --- src/GRANULAR/fix_granular_mdr.cpp | 177 +++++++++++++++-------------- src/GRANULAR/fix_granular_mdr.h | 3 +- src/GRANULAR/gran_sub_mod_normal.h | 5 +- 3 files changed, 95 insertions(+), 90 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 2f6676dcce..ac605b8153 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -45,6 +45,7 @@ using namespace FixConst; using MathConst::MY_PI; static constexpr double EPSILON = 1e-16; +static constexpr double OVERLAP_LIMIT = 0.75; enum {COMM_RADIUS_UPDATE, COMM_DDELTA_BAR}; @@ -115,46 +116,62 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) if (pair == nullptr) error->all(FLERR, "Must use pair granular with MDR model"); - class GranularModel* model; - class GranularModel** models_list = pair->models_list; - class GranSubModNormalMDR* norm_model = nullptr; + // Confirm all MDR models are consistent + + class GranularModel *pair_model, *fix_model; + class GranularModel **models_list = pair->models_list; + class GranSubModNormalMDR *norm_model = nullptr; for (int i = 0; i < pair->nmodels; i++) { - model = models_list[i]; - if (model->normal_model->name == "mdr") - norm_model = dynamic_cast(model->normal_model); + pair_model = models_list[i]; + if (pair_model->normal_model->name == "mdr") { + if (norm_model != nullptr) + error->all(FLERR, "Cannot currently define multiple MDR normal models in the pairstyle"); + norm_model = dynamic_cast(pair_model->normal_model); + } else { + error->all(FLERR, "Cannot combine MDR normal model with a different normal model in the pairstyle"); + } } if (norm_model == nullptr) error->all(FLERR, "Must specify MDR normal model with pair granular"); + psi_b_coeff = norm_model->psi_b; + + fix_wall_list = modify->get_fix_by_style("wall/gran/region"); + class GranSubModNormalMDR *norm_model2; + class FixWallGranRegion *fix; + for (int i = 0; i < fix_wall_list.size(); i++) { + if (!utils::strmatch(fix_wall_list[i]->style, "wall/gran/region")) + error->all(FLERR, "MDR model currently only supports fix wall/gran/region, not fix wall/gran"); + + fix = dynamic_cast(fix_wall_list[i]); + if (fix->model->normal_model->name != "mdr") + error->all(FLERR, "Fix wall/gran/region must use an MDR normal model when using an MDR pair model"); + + norm_model2 = dynamic_cast(fix->model->normal_model); + + // QUESTION: which of these coefficients must be identical? + //if (norm_model->E != norm_model2->E) + // error->all(FLERR, "Young's modulus in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->E, norm_model2->E); + //if (norm_model->nu != norm_model2->nu) + // error->all(FLERR, "Poisson's ratio in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->nu, norm_model2->nu); + //if (norm_model->Y != norm_model2->Y) + // error->all(FLERR, "Yield stress in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->Y, norm_model2->Y); + //if (norm_model->gamma != norm_model2->gamma) + // error->all(FLERR, "Surface energy in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->gamma, norm_model2->gamma); + //if (norm_model->CoR != norm_model2->CoR) + // error->all(FLERR, "Coefficient of restitution in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->CoR, norm_model2->CoR); + //if (norm_model->psi_b != norm_model2->psi_b) + // error->all(FLERR, "Bulk response trigger in pair style, {}, does not agree with value {} in fix gran/wall/region", + // norm_model->psi_b, norm_model2->psi_b); + } fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); - - // QUESTION: can psi_b be different in different models? - // ANSWER: psi_b is a required argument when defining the mdr contact model (i.e. coeffs[4]). - // It is a unique parameter to only the mdr model. - // It is allowed to vary as a parameter meaning it can be different for each simulation. - // Like the other coeffs for the MDR model no sensible mixing rule exists at the moment - // meaning only one material type can be considered. - // ANSWER2: So users cannot define 2 MDR models with different moduli? - // Should an error be invoked if two MDR models are therefore defined? - // Should there be an error if a user uses a non-MDR model with an MDR model? - // ANSWER3: So users cannot define 2 MDR models with different moduli? - // -> Correct, as of now it only makes sense to have 1 MDR model with one set of material - // properties defined per simulation. - // Should an error be invoked if two MDR models are therefore defined? - // -> Yes, it would be good to have an error alerting the user that only 1 MDR model - // is allowed to be defined. - // Should there be an error if a user uses a non-MDR model with an MDR model? - // -> It depends, if it is a rolling or tangential model then its okay. We superimpose - // the MDR model with a rolling and tangential model for the tableting simulation. - // However, I don't think we should allow other normal models to be defined. I don't - // really know what it would mean physically if a hooke-particle contacted a mdr-particle. - // The gran/wall/region interaction should also be MDR so that the mean surface displacement - // is correctly calculated. - - psi_b_coeff = norm_model->psi_b; - pre_force(0); } @@ -176,19 +193,7 @@ void FixGranularMDR::pre_force(int) calculate_contact_penalty(); mean_surf_disp(); - - // QUESTION: What about fix wall/gran? - // ANSWER: We never considered interaction between the mdr contact model and fix wall/gran - // ANSWER2: Ideally this would be added, but at least temporarily I added an - // error. This incompatibility should be noted in the docs - // ANSWER3: Sounds good. - - auto fix_list = modify->get_fix_by_style("wall/gran"); - for (int i = 0; i < fix_list.size(); i++) { - if (!utils::strmatch(fix_list[i]->style, "wall/gran/region")) - error->all(FLERR, "MDR model currently only supports fix wall/gran/region, not fix wall/gran"); - update_fix_gran_wall(fix_list[i]); - } + update_fix_gran_wall(); comm_stage = COMM_DDELTA_BAR; comm->forward_comm(this, 1); @@ -675,13 +680,11 @@ void FixGranularMDR::mean_surf_disp() (R0 < R1) ? delta_geo0 = MAX(deltaOpt1, deltaOpt2) : delta_geo0 = MIN(deltaOpt1, deltaOpt2); (R0 < R1) ? delta_geo1 = MIN(deltaOpt1, deltaOpt2) : delta_geo1 = MAX(deltaOpt1, deltaOpt2); - double overlap_limit = 0.75; - - if (delta_geo0 / R0 > overlap_limit) { - delta_geo0 = R0 * overlap_limit; + if (delta_geo0 / R0 > OVERLAP_LIMIT) { + delta_geo0 = R0 * OVERLAP_LIMIT; delta_geo1 = deltamax - delta_geo0; - } else if (delta_geo1 / R1 > overlap_limit) { - delta_geo1 = R1 * overlap_limit; + } else if (delta_geo1 / R1 > OVERLAP_LIMIT) { + delta_geo1 = R1 * OVERLAP_LIMIT; delta_geo0 = deltamax - delta_geo1; } @@ -710,13 +713,8 @@ void FixGranularMDR::mean_surf_disp() Update instance of fix gran/wall ------------------------------------------------------------------------- */ -void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) +void FixGranularMDR::update_fix_gran_wall() { - FixWallGranRegion* fix = dynamic_cast(fix_in); - GranularModel * model = fix->model; - Region * region = fix->region; - - const int size_history = model->size_history; int i, m, nc, iwall; double **x = atom->x; @@ -727,40 +725,47 @@ void FixGranularMDR::update_fix_gran_wall(Fix* fix_in) double *Acon0 = atom->dvector[index_Acon0]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; - if (region->dynamic_check()) - region->prematch(); + for (int w = 0; w < fix_wall_list.size(); w++) { + FixWallGranRegion *fix = dynamic_cast(fix_wall_list[w]); + GranularModel *model = fix->model; + const int size_history = model->size_history; + Region *region = fix->region; - for (i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - if (! region->match(x[i][0], x[i][1], x[i][2])) continue; + if (region->dynamic_check()) + region->prematch(); - nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (! region->match(x[i][0], x[i][1], x[i][2])) continue; - if (nc == 0) { - fix->ncontact[i] = 0; - continue; - } - if (nc == 1) { - fix->c2r[0] = 0; - iwall = region->contact[0].iwall; - if (fix->ncontact[i] == 0) { - fix->ncontact[i] = 1; - fix->walls[i][0] = iwall; - for (m = 0; m < size_history; m++) fix->history_many[i][0][m] = 0.0; - } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); + + if (nc == 0) { + fix->ncontact[i] = 0; + continue; + } + if (nc == 1) { + fix->c2r[0] = 0; + iwall = region->contact[0].iwall; + if (fix->ncontact[i] == 0) { + fix->ncontact[i] = 1; + fix->walls[i][0] = iwall; + for (m = 0; m < size_history; m++) fix->history_many[i][0] [m] = 0.0; + } else if (fix->ncontact[i] > 1 || iwall != fix->walls[i][0]) + fix->update_contacts(i, nc); + } else fix->update_contacts(i, nc); - } else - fix->update_contacts(i, nc); - // process current contacts - for (int ic = 0; ic < nc; ic++) { - const double wij = 1.0; - if (Acon0[i] != 0.0) { - const double delta = radius[i] - region->contact[ic].r; - const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; - const double ddelta = delta - delta_offset0; - const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; - ddelta_bar[i] += wij * Ac_offset0 / Acon0[i] * ddelta; + // process current contacts + for (int ic = 0; ic < nc; ic++) { + const double wij = 1.0; + if (Acon0[i] != 0.0) { + const double delta = radius[i] - region->contact[ic].r; + const double delta_offset0 = fix->history_many[i][fix->c2r[ic]][0]; + const double ddelta = delta - delta_offset0; + const double Ac_offset0 = fix->history_many[i][fix->c2r[ic]][18]; + ddelta_bar[i] += wij * Ac_offset0 / Acon0[i] * ddelta; + } } } } diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index caa90621c3..d97bed6723 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -76,11 +76,12 @@ class FixGranularMDR : public Fix { double psi_b_coeff; class PairGranular *pair; class FixNeighHistory *fix_history; + std::vector fix_wall_list; void radius_update(); void mean_surf_disp(); void calculate_contact_penalty(); - void update_fix_gran_wall(Fix*); + void update_fix_gran_wall(); int index_Ro; // initial radius int index_Vgeo; // geometric particle volume of apparent particle afterremoving spherical cap volume diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 855ae67965..092ab2b147 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -144,11 +144,10 @@ namespace Granular_NS { void init() override; double calculate_forces() override; void set_fncrit() override; - double psi_b; + double E, nu, Y, gamma, CoR, psi_b; // specified coeffs protected: - double E, nu, Y, gamma, CoR; // specified coeffs - double G, kappa, Eeff; // derived coeffs + double G, kappa, Eeff; // derived coeffs double F; int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; From df75830d6325cb17f5c6c4909147bfd6ff94abb6 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Sat, 4 Jan 2025 20:38:23 -0500 Subject: [PATCH 34/74] Added error msgs to fix_granular_mdr.cpp and completed first draft mdr pair_granular.rst --- doc/src/pair_granular.rst | 118 ++++++++++++++++++++++++++---- src/GRANULAR/fix_granular_mdr.cpp | 34 ++++----- 2 files changed, 118 insertions(+), 34 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 2aec9828ea..42b915fa05 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -40,6 +40,9 @@ Examples pair_style granular pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 heat area 0.1 + pair_style granular + pair_coeff * * mdr 5e6 0.4 1.9e5 2.0 0.5 0.5 tangential linear_history 940.0 0.0 0.7 rolling sds 2.7e5 0.0 0.6 damping none + Description """"""""""" @@ -163,33 +166,77 @@ initially will not experience force until they come into contact experience a tensile force up to :math:`3\pi\gamma R`, at which point they lose contact. -The *mdr* model is a mechanically-derived contact model able to capture the +The *mdr* model is a mechanically-derived contact model designed to capture the contact response between adhesive elastic-plastic particles into large deformation. -The inputs to the model are primarily physical material -properties: Young's Modulus :math:`E`, Poisson's ratio :math:`\nu`, -yield stress :math:`Y`, effective surface energy :math:`\Delta\gamma`, and -coefficent of restitution :math:`e`. The execption is the critical confinement -ratio :math:`\psi_b` which is a geometrically motivated criterion for determining -when the bulk elastic response will trigger. The adhesive response is based on -a JKR-type fracture mechanics based formulation that is valid into large deformation. +The theoritical foundations of the *mdr* model are detailed in the +two-part series :ref:`Zunker and Kamrin Part I ` and +:ref:`Zunker and Kamrin Part II `. Further development +and demonstrations of its application to industrially relevant powder +compaction processes are presented in :ref:`Zunker et al. `. -The majority of the theoritical foundations of the *mdr* model are developed in the -two part series :ref:`Zunker and Kamrin Part I ` and -:ref:`Zunker and Kamrin Part II `. Additional development -of the model and demonstration of its ability to simulate industrially relavant -powder compaction processes are presented in :ref:`Zunker et al. ` +The model requires the following inputs: + + 1. *Young's modulus* :math:`E > 0` : The Young's modulus is commonly reported + for various powders. + + 2. *Poissons ratio* :math:`0 \le \nu \le 0.5` : The Poisson's ratio is commonly + reported for various powders. + + 3. *Yield stress* :math:`Y \ge 0` : The yield stress is often known for powders + composed of materials such as metals but may be unreported for ductile organic + materials, in which case it can be treated as a free parameter. + + 4. *Effective surface energy* :math:`\Delta\gamma \ge 0` : The effective surface + energy for powder compaction applications is most easily determined through its + relation to the more commonly reported critical stress intensity factor + :math:`K_{Ic} = \sqrt{2\Delta\gamma E/(1-\nu^2)}`. + + 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critcal confinment + ratio is a tunable parameter that determines when the bulk elastic response is + triggered. Lower values of :math:`\psi_b` delay the onset of the bulk elastic + response. + + 6. *Coefficient of restiution* :math:`0 \le e \le 1` : The coefficient of + restitution is a tunable parameter that controls damping in the normal direction. + +.. note:: + + The values for :math:`E`, :math:`\nu`, :math:`Y`, and :math:`\Delta\gamma` (i.e., + :math:`K_{Ic}`) should be selected for zero porosity to reflect the intrinsic + material property rather than the bulk powder property. + +The *mdr* model produces a nonlinear force-displacement response, therefore the +critical timestep :math:`\Delta t` depends on the inputs and level of +deformation. As a conservative starting point the timestep can be assumed to be +dictated by the bulk elastic response such that +:math:`\Delta t = 0.35\sqrt{m/k_\textrm{bulk}}`, where :math:`m` is the mass of +the smallest particle and :math:`k_\textrm{bulk} = \kappa R_\textrm{min}` is an +effective stiffness related to the bulk elastic response. +Here, :math:`\kappa = E/(3(1-2\nu))` is the bulk modulus and +:math:`R_\textrm{min}` is the radius of the smallest particle. .. note:: The *mdr* model requires some specific settings to function properly, - please read the following text carefully to ensure all requirments are + please read the following text carefully to ensure all requirements are followed. +The *atom_style* must be set to *sphere 1* to enable dynamic particle +radii. The *mdr* model is designed to respect the incompressibility of +plastic deformation and inherently tracks free surface displacements +induced by all particle contacts. Setting *atom_style sphere 1* ensures +that updates to the particle radius are properly reflected throughout +the simulation. + +.. code-block:: LAMMPS + + atom_style sphere 1 + Newton's third law must be set *off*. This ensures that the neighbor lists are constructed properly for the topological penalty algorithm used to screen for non-physical contacts occurring through obstructing particles, an issue prevelant under large deformation conditions. For more information on this -algorithm see :ref:`Zunker et al. ` +algorithm see :ref:`Zunker et al. `. .. code-block:: LAMMPS @@ -202,6 +249,47 @@ in damping model. pair_coeff * * mdr 5e6 0.4 1.9e5 2 0.5 0.5 damping none +The definition of multiple *mdr* models in the *pair_style* is currently not +supported. Similarly, the *mdr* model cannot be combined with a different normal +model in the *pair_style*. Phyiscally this means that only one homogenous +collection of particles governed by a single *mdr* model is allowed. + +The *mdr* model currently only supports *fix wall/gran/region*, not +*fix wall/gran*. If the *mdr* model is specified for the *pair_style* +any *fix wall/gran/region* commands must also use the *mdr* model. +Additionally, the following *mdr* inputs must match between the +*pair_style* and *fix wall/gran/region* definitions: :math:`E`, +:math:`\nu`, :math:`Y`, :math:`\psi_b`, and :math:`e`. The exception +is :math:`\Delta\gamma`, which may vary, permitting different +adhesive behaviors between particle-particle and particle-wall interactions. + +.. note:: + + The *mdr* model has a number of custom *property/atom* definitions that + can be called in the input file. The useful properties for visualization + and analysis are described below. + +In addition to contact forces the *mdr* model also tracks the following +quantities for each particle: elastic volume change, the average normal +stress components for each particle, and total surface area involved in +contact. In the input script these quantities can be accessed through the +*compute* command. + +.. code-block:: LAMMPS + + compute ID group-ID property/atom d_Velas + compute ID group-ID property/atom d_sigmaxx + compute ID group-ID property/atom d_sigmayy + compute ID group-ID property/atom d_sigmazz + compute ID group-ID property/atom d_Acon1 + +.. note:: + + The *mdr* model has two example input scripts within the + *examples/granular* directory. The first is a die compaction + simulation involving 200 particles named *in.tableting.200*. + The second is a triaxial compaction simulation involving 12 + particles named *in.triaxial.compaction.12*. ---------- In addition, the normal force is augmented by a damping term of the diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index ac605b8153..d34d1e6698 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -149,25 +149,21 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) norm_model2 = dynamic_cast(fix->model->normal_model); - // QUESTION: which of these coefficients must be identical? - //if (norm_model->E != norm_model2->E) - // error->all(FLERR, "Young's modulus in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->E, norm_model2->E); - //if (norm_model->nu != norm_model2->nu) - // error->all(FLERR, "Poisson's ratio in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->nu, norm_model2->nu); - //if (norm_model->Y != norm_model2->Y) - // error->all(FLERR, "Yield stress in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->Y, norm_model2->Y); - //if (norm_model->gamma != norm_model2->gamma) - // error->all(FLERR, "Surface energy in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->gamma, norm_model2->gamma); - //if (norm_model->CoR != norm_model2->CoR) - // error->all(FLERR, "Coefficient of restitution in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->CoR, norm_model2->CoR); - //if (norm_model->psi_b != norm_model2->psi_b) - // error->all(FLERR, "Bulk response trigger in pair style, {}, does not agree with value {} in fix gran/wall/region", - // norm_model->psi_b, norm_model2->psi_b); + if (norm_model->E != norm_model2->E) + error->all(FLERR, "Young's modulus in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->E, norm_model2->E); + if (norm_model->nu != norm_model2->nu) + error->all(FLERR, "Poisson's ratio in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->nu, norm_model2->nu); + if (norm_model->Y != norm_model2->Y) + error->all(FLERR, "Yield stress in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->Y, norm_model2->Y); + if (norm_model->psi_b != norm_model2->psi_b) + error->all(FLERR, "Bulk response trigger in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->psi_b, norm_model2->psi_b); + if (norm_model->CoR != norm_model2->CoR) + error->all(FLERR, "Coefficient of restitution in pair style, {}, does not agree with value {} in fix gran/wall/region", + norm_model->CoR, norm_model2->CoR); } fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); From e9057ae5c8b4f1d84204c8538b9a2e99d8dd74f6 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 6 Jan 2025 14:18:36 -0500 Subject: [PATCH 35/74] mdr radius update explaination added to pair_granular.rst --- doc/src/pair_granular.rst | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 42b915fa05..2f7efee65a 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -224,15 +224,22 @@ Here, :math:`\kappa = E/(3(1-2\nu))` is the bulk modulus and The *atom_style* must be set to *sphere 1* to enable dynamic particle radii. The *mdr* model is designed to respect the incompressibility of plastic deformation and inherently tracks free surface displacements -induced by all particle contacts. Setting *atom_style sphere 1* ensures -that updates to the particle radius are properly reflected throughout -the simulation. +induced by all particle contacts. In practice, this means that all particles +begin with an initial radius, however as compaction occurs and plastic +deformation is accumulated, a new enlarged apparent radius is defined to +ensure that that volume change due to plastic deformation is not lost. +This apparent radius is stored as the *atom radius* meaning it is used +for subsequent neighbor list builds and contact dectection checks. The +advantage of this is that multi-neighbor dependent effects such as +formation of secondary contacts caused by radial expansion are captured +by the *mdr* model. Setting *atom_style sphere 1* ensures that updates to +the particle radius are properly reflected throughout the simulation. .. code-block:: LAMMPS atom_style sphere 1 -Newton's third law must be set *off*. This ensures that the neighbor lists +Newton's third law must be set to *off*. This ensures that the neighbor lists are constructed properly for the topological penalty algorithm used to screen for non-physical contacts occurring through obstructing particles, an issue prevelant under large deformation conditions. For more information on this From 2c655db73199a154fe960777f6f7069632c92204 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 6 Jan 2025 15:11:57 -0500 Subject: [PATCH 36/74] Cleaned up example mdr input files --- doc/src/pair_granular.rst | 6 +- examples/granular/in.avicelTableting200 | 184 ------------------ examples/granular/in.tableting.200 | 153 +++++++++++++++ ...l12particles => in.triaxial.compaction.12} | 42 ++-- 4 files changed, 178 insertions(+), 207 deletions(-) delete mode 100644 examples/granular/in.avicelTableting200 create mode 100644 examples/granular/in.tableting.200 rename examples/granular/{in.mpfem.triaxial12particles => in.triaxial.compaction.12} (79%) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 2f7efee65a..6eac8dd2d1 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -279,11 +279,13 @@ adhesive behaviors between particle-particle and particle-wall interactions. In addition to contact forces the *mdr* model also tracks the following quantities for each particle: elastic volume change, the average normal stress components for each particle, and total surface area involved in -contact. In the input script these quantities can be accessed through the -*compute* command. +contact. In the input script these quantities can be accessed by first +calling *run 0* to initialize the values then through subsequent +*compute* commands. .. code-block:: LAMMPS + run 0 compute ID group-ID property/atom d_Velas compute ID group-ID property/atom d_sigmaxx compute ID group-ID property/atom d_sigmayy diff --git a/examples/granular/in.avicelTableting200 b/examples/granular/in.avicelTableting200 deleted file mode 100644 index 863436bade..0000000000 --- a/examples/granular/in.avicelTableting200 +++ /dev/null @@ -1,184 +0,0 @@ -############################### SIMULATION SETTINGS ################################################### - -atom_style sphere 1 -atom_modify map array -comm_modify vel yes -units si -newton off -neighbor 1.0e-3 bin -neigh_modify every 10 delay 60 check no -timestep 4e-6 -#processors 2 2 1 - -######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### - -boundary f f f -read_data spheres200.data - -######################################### ADD DIE AND ATOM PARAMETERIZATION ############################################## - -variable atomRadius equal 0.44e-3*1.25 -variable atomDiameter equal 2*${atomRadius} -variable atomDensity equal 1560 -variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 -variable dieRadius equal 4e-3 -variable dieHeight equal 1e-2 - -########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### - -pair_style granular -# mdr = E, nu, Y, gamma, psi_b, CoR -# linear_history = k_t, x_gamma,t, mu_s -variable YoungsModulus equal 5e6 -variable YieldStress equal 1.9e5 -variable PoissonsRatio equal 0.4 -variable SurfaceEnergy equal 2 -variable SurfaceEnergyWall equal 0.0 -variable CoR equal 0.5 -variable psi_b equal 0.5 -variable beta equal -ln(${CoR})/sqrt(ln(${CoR})^2+PI^2) -variable kt equal 2/7*${YoungsModulus}*${atomRadius} -variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} -variable xgammat equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) -variable mu_s equal 0.7 -variable mu_s_wall equal 0.1 -variable mu_roll equal 0.6 -variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} -variable gamma_roll equal 0.0 #${beta}*sqrt(${atomMassAvg}*${YoungsModulus}*${atomRadius}) - -pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} damping none tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} -#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none -#pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none - -######################################### ADD DIE AND PUNCH WALLS ################################################ - -variable disp_upper equal 0.0 -variable disp_lower equal 0.0 -variable disp_xPlanePos equal 0.0 -variable disp_xPlaneNeg equal 0.0 - -variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} damping none tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" -#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none" -#variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_nohistory 0.0 0.0 damping none" - -variable dieHeight2 equal 2*${dieHeight} - -region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box -region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box -region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box -variable dieRadiusPlus equal ${dieRadius}*1.05 -variable dieRadiusPlusNeg equal -${dieRadiusPlus} -region xPlanePos plane ${dieRadiusPlus} 0 0 -1 0 0 side in units box move v_disp_xPlanePos NULL NULL units box -region xPlaneNeg plane ${dieRadiusPlusNeg} 0 0 1 0 0 side in units box move v_disp_xPlaneNeg NULL NULL units box - -fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts -fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts -fix die all wall/gran/region ${wall_contact_string} region die contacts -fix xPlanePos all wall/gran/region ${wall_contact_string} region xPlanePos contacts -fix xPlaneNeg all wall/gran/region ${wall_contact_string} region xPlaneNeg contacts - -compute avgPunchForce all reduce sum f_upperPunch[4] -variable avgPunchForce equal c_avgPunchForce -compute avgLowerPunchForce all reduce sum f_lowerPunch[4] -variable avgLowerPunchForce equal c_avgLowerPunchForce -compute fractureForce all reduce sum f_xPlanePos[2] -variable fractureForce equal c_fractureForce - -fix print1 all print 1 "${disp_upper} ${avgPunchForce} ${avgLowerPunchForce} ${fractureForce}" file upperPunchDispForce.csv screen no -fix printSTL all print 1 "${disp_upper} ${disp_lower}" file punch_disp_STL_generation.csv screen no - -##################################### INSERT PARTICLES #################################################### - -fix 1 all nve/sphere -fix grav all gravity 9.81 vector 0 0 -1 - -######################################## SCREEN OUTPUT #################################################### - -#variable ax atom fx/mass -#variable ay atom fy/mass -#variable az atom fz/mass -#variable aMag atom sqrt(v_ax*v_ax+v_ay*v_ay+v_az*v_az) -#variable force atom sqrt(fx^2+fy^2+fz^2) -#compute aMagAvg all reduce ave v_aMag -#variable forceToAccelRatio atom v_force/(mass*v_aMag) - -compute 1 all erotate/sphere -thermo_style custom dt step atoms ke vol v_disp_upper #c_aMagAvg -thermo 100 -thermo_modify lost ignore norm no - -##################################### SET UP DUMP OUTPUTS #################################################### - -compute ke all ke/atom -variable output_rate equal round(1e-3/dt) -#variable output_rate equal 10 - -#dump 1 all custom 1 uniaxialCompression id type f_plane_yz_neg[*] -#variable az_upperPunch atom f_upperPunch[7] -#variable afz_upperPunch atom f_upperPunch[4] -#fix log all print 1 "${delta} ${fx_neg}" file uniaxialCompression.csv title "del,fx_yz_neg" screen no - -run 0 - -compute sigmaxx all property/atom d_sigmaxx -compute sigmayy all property/atom d_sigmayy -compute sigmazz all property/atom d_sigmazz -compute Velas all property/atom d_Velas -compute adhesive_length all property/atom d_adhesive_length - -compute sigmaxx_ave all reduce ave c_sigmaxx -compute sigmayy_ave all reduce ave c_sigmayy -compute sigmazz_ave all reduce ave c_sigmazz -compute Velas_sum all reduce sum c_Velas -compute adhesive_length_ave all reduce ave c_adhesive_length - -variable sxx_ave equal c_sigmaxx_ave -variable syy_ave equal c_sigmayy_ave -variable szz_ave equal c_sigmazz_ave -variable Vparticles equal c_Velas_sum -variable adh_length_ave equal c_adhesive_length_ave - -fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles} ${adh_length_ave}" file avgStresses.csv screen no -dump dumpParticles all custom ${output_rate} avicelTableting.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz #v_aMag v_force v_forceToAccelRatio -#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz - -######################################### RUN SIMULATION ########################################## - -variable upper_punch_stroke equal 0.6733*${dieHeight} # 0.6733 -variable vel_upper equal 0.25 - -variable settling_steps equal round(0.02/dt) -variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) -variable ejection_steps equal ${compression_steps} -variable free_float_steps equal round(0.02/dt) -variable total_steps equal ${settling_steps}+${compression_steps}+${ejection_steps}+${free_float_steps} - -print "Total steps = ${total_steps}" - -##### SETTLING ##### - -run ${settling_steps} - -##### Compression & Release ##### - -variable punch_frequency equal PI/2/(dt*${compression_steps}/2) -variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) -variable short_release equal round(${compression_steps}*1.0) -run ${short_release} # 189170 upto # - -##### EJECTION ##### - -variable punch_frequency equal PI/2/(dt*${ejection_steps}) -variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) -variable disp_upper equal 0.9*v_disp_lower -run ${ejection_steps} - -##### FREE FLOAT ##### - -variable disp_lower equal ${dieHeight} -variable disp_upper equal ${dieHeight}*0.9 -variable max_disp equal ${dieRadius}*0.75 -#variable disp_xPlanePos equal -${max_disp}*elapsed/${free_float_steps} -#variable disp_xPlaneNeg equal -v_disp_xPlanePos -run ${free_float_steps} - diff --git a/examples/granular/in.tableting.200 b/examples/granular/in.tableting.200 new file mode 100644 index 0000000000..425cda3614 --- /dev/null +++ b/examples/granular/in.tableting.200 @@ -0,0 +1,153 @@ +##################################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 1.0e-3 bin +neigh_modify every 10 delay 60 check no +timestep 4e-6 +#processors 2 2 1 + +############################## SIMULATION BOUNDING BOX AND INSERT PARTICLES ################################# + +boundary f f f +read_data spheres200.data + +#################################### ADD DIE AND ATOM PARAMETERIZATION ###################################### + +variable atomRadius equal 0.44e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +############################## PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ################################## + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, CoR +variable YoungsModulus equal 5e6 +variable YieldStress equal 1.9e5 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 2 +variable SurfaceEnergyWall equal 0.0 +variable CoR equal 0.5 +variable psi_b equal 0.5 + +# linear_history = k_t, x_gammat, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 + +# sds = mu_roll, k_roll, gamma_roll +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable gamma_roll equal 0.0 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} damping none + +######################################### ADD DIE AND PUNCH WALLS ############################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 +variable disp_xPlanePos equal 0.0 +variable disp_xPlaneNeg equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} damping none" + +variable dieHeight2 equal 2*${dieHeight} + +region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box +region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box +region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box +variable dieRadiusPlus equal ${dieRadius}*1.05 +variable dieRadiusPlusNeg equal -${dieRadiusPlus} + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts + +compute avgUpperPunchForce all reduce sum f_upperPunch[4] +variable avgUpperPunchForce equal c_avgUpperPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce + +fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no + +##################################### INTEGRATION AND GRAVITY ################################################# + +fix 1 all nve/sphere +fix grav all gravity 9.81 vector 0 0 -1 + +########################################### SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke vol v_disp_upper +thermo 100 +thermo_modify lost ignore norm no + +##################################### SET UP DUMP OUTPUTS #################################################### + +compute ke all ke/atom +variable output_rate equal round(1e-3/dt) + +run 0 + +compute sigmaxx all property/atom d_sigmaxx +compute sigmayy all property/atom d_sigmayy +compute sigmazz all property/atom d_sigmazz +compute Velas all property/atom d_Velas + +compute sigmaxx_ave all reduce ave c_sigmaxx +compute sigmayy_ave all reduce ave c_sigmayy +compute sigmazz_ave all reduce ave c_sigmazz +compute Velas_sum all reduce sum c_Velas + +variable sxx_ave equal c_sigmaxx_ave +variable syy_ave equal c_sigmayy_ave +variable szz_ave equal c_sigmazz_ave +variable Vparticles equal c_Velas_sum + +fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no +dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz +#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +############################################## RUN SIMULATION ################################################# + +variable upper_punch_stroke equal 0.6733*${dieHeight} +variable vel_upper equal 0.25 + +variable settling_steps equal round(0.02/dt) +variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) +variable ejection_steps equal ${compression_steps} +variable free_float_steps equal round(0.02/dt) + +##### SETTLING ##### + +run ${settling_steps} + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +run ${short_release} + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_upper equal ${dieHeight}*0.9 +variable max_disp equal ${dieRadius}*0.75 +run ${free_float_steps} \ No newline at end of file diff --git a/examples/granular/in.mpfem.triaxial12particles b/examples/granular/in.triaxial.compaction.12 similarity index 79% rename from examples/granular/in.mpfem.triaxial12particles rename to examples/granular/in.triaxial.compaction.12 index 98b5621c1f..df18bdeb1f 100644 --- a/examples/granular/in.mpfem.triaxial12particles +++ b/examples/granular/in.triaxial.compaction.12 @@ -9,28 +9,30 @@ neighbor 2 bin neigh_modify delay 0 timestep 1e-6 -######################### SIMULATION BOUNDING BOX, INTEGRATION, AND, GRAVITY ########################### +##################### SIMULATION BOUNDING BOX, INSERT PARTICLES, AND INTEGRATION ####################### -boundary f f f +boundary f f f read_data spheres12.data -fix integr all nve/sphere +fix integr all nve/sphere ########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### variable atomRadius equal 0.5 pair_style granular -# mdr = E, nu, Y, gamma, psi_b, CoR -# linear_history = k_t, x_gamma,t, mu_s -variable YoungsModulus equal 1e9 -variable PoissonsRatio equal 0.3 -variable YieldStress equal 50e6 -variable SurfaceEnergy equal 0.0 -variable psi_b equal 0.5 -variable CoR equal 0.5 -variable kt equal 2/7*${YoungsModulus}*${atomRadius} -variable xgammat equal 0.0 -variable mu_s equal 0.5 + +# mdr = E, nu, Y, gamma, psi_b, CoR +variable YoungsModulus equal 1e9 +variable PoissonsRatio equal 0.3 +variable YieldStress equal 50e6 +variable SurfaceEnergy equal 0.0 +variable psi_b equal 0.5 +variable CoR equal 0.5 + +# linear_history = k_t, x_gamma,t, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 +variable mu_s equal 0.5 pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none @@ -67,7 +69,7 @@ variable plane_xz_neg_force equal c_plane_xz_neg_force compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] variable plane_yz_neg_force equal c_plane_yz_neg_force -fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file lammps_macro_force_disp_diff_radii.csv screen no +fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no ######################################## SCREEN OUTPUT #################################################### @@ -84,9 +86,9 @@ variable compression_steps equal round(${disp_max}/${ddisp}) variable output_rate equal round(${compression_steps}/100) ##################################### SET UP DUMP OUTPUTS #################################################### - -#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius -dump dumpParticles all custom ${output_rate} triaxial12particles.dump id type mass x y z vx vy vz fx fy fz radius + +dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius +#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius #################################### COMPRESS THE PARTICLES ################################################## @@ -95,6 +97,4 @@ run 0 variable plane_disp equal ${ddisp}*elapsed variable plane_disp_neg equal -${ddisp}*elapsed -run ${compression_steps} - -#################################### UNCOMPRESS THE PARTICLES ################################################ +run ${compression_steps} \ No newline at end of file From 53084018aea036d9b074b0128383dc1d906d834c Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 6 Jan 2025 15:35:34 -0500 Subject: [PATCH 37/74] Removed uncessary property/atom's: contacts and adhesive_length --- src/GRANULAR/fix_granular_mdr.cpp | 18 +++--------------- src/GRANULAR/gran_sub_mod_normal.cpp | 7 ------- 2 files changed, 3 insertions(+), 22 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index d34d1e6698..2d51497874 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -54,7 +54,7 @@ enum {COMM_RADIUS_UPDATE, COMM_DDELTA_BAR}; FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 20; + comm_forward = 18; create_attribute = 1; id_fix = nullptr; @@ -84,7 +84,7 @@ void FixGranularMDR::post_constructor() { int tmp1, tmp2; id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); - modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz d_contacts d_adhesive_length ghost yes", id_fix)); + modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz ghost yes", id_fix)); index_Ro = atom->find_custom("Ro", tmp1, tmp2); index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); @@ -104,8 +104,6 @@ void FixGranularMDR::post_constructor() index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); - index_contacts = atom->find_custom("contacts", tmp1, tmp2); - index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); } /* ---------------------------------------------------------------------- */ @@ -185,7 +183,7 @@ void FixGranularMDR::pre_force(int) radius_update(); comm_stage = COMM_RADIUS_UPDATE; - comm->forward_comm(this, 20); + comm->forward_comm(this, 18); calculate_contact_penalty(); mean_surf_disp(); @@ -222,8 +220,6 @@ int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_f buf[m++] = dvector[index_sigmayy][j]; // 16 buf[m++] = dvector[index_sigmazz][j]; // 17 buf[m++] = dvector[index_history_setup_flag][j]; // 18 - buf[m++] = dvector[index_contacts][j]; // 19 - buf[m++] = dvector[index_adhesive_length][j]; // 20 } } else { for (int i = 0; i < n; i++) { @@ -262,8 +258,6 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) dvector[index_sigmayy][i] = buf[m++]; // 16 dvector[index_sigmazz][i] = buf[m++]; // 17 dvector[index_history_setup_flag][i] = buf[m++]; // 18 - dvector[index_contacts][i] = buf[m++]; // 19 - dvector[index_adhesive_length][i] = buf[m++]; // 20 } } else { for (int i = first; i < last; i++) { @@ -358,8 +352,6 @@ void FixGranularMDR::set_arrays(int i) // atom->dvector[index_sigmayy][i] = 0.0; // atom->dvector[index_sigmazz][i] = 0.0; atom->dvector[index_history_setup_flag][i] = 0.0; - // atom->dvector[index_contacts][i] = 0.0; - // atom->dvector[index_adhesive_length][i] = 0.0; } /* ---------------------------------------------------------------------- @@ -380,8 +372,6 @@ void FixGranularMDR::radius_update() double *sigmaxx = atom->dvector[index_sigmaxx]; double *sigmayy = atom->dvector[index_sigmayy]; double *sigmazz = atom->dvector[index_sigmazz]; - double *contacts = atom->dvector[index_contacts]; - double *adhesive_length = atom->dvector[index_adhesive_length]; double *history_setup_flag = atom->dvector[index_history_setup_flag]; for (int i = 0; i < nlocal; i++) { @@ -397,8 +387,6 @@ void FixGranularMDR::radius_update() sigmaxx[i] = 0.0; sigmayy[i] = 0.0; sigmazz[i] = 0.0; - contacts[i] = 0.0; - adhesive_length[i] = 0.0; } } diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 1c3df456f9..208e07cd6e 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -491,8 +491,6 @@ void GranSubModNormalMDR::init() index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); // xx-component of the stress tensor, not necessary for force calculation index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); // yy-component of the stress tensor, not necessary for force calculation index_sigmazz = atom->find_custom("sigmazz", tmp1, tmp2); // zz-component of the stress tensor, not necessary for force calculation - index_contacts = atom->find_custom("contacts", tmp1, tmp2); // total contacts on particle - index_adhesive_length = atom->find_custom("adhesive_length", tmp1, tmp2); // total contacts on particle } /* ---------------------------------------------------------------------- */ @@ -532,8 +530,6 @@ double GranSubModNormalMDR::calculate_forces() double *sigmaxx = atom->dvector[index_sigmaxx]; double *sigmayy = atom->dvector[index_sigmayy]; double *sigmazz = atom->dvector[index_sigmazz]; - double *contacts = atom->dvector[index_contacts]; - double *adhesive_length = atom->dvector[index_adhesive_length]; const int itag_true = atom->tag[gm->i]; // true i particle tag const int jtag_true = atom->tag[gm->j]; // true j particle tag @@ -812,9 +808,6 @@ double GranSubModNormalMDR::calculate_forces() } } - contacts[i] += 1; - adhesive_length[i] += aAdh; - // contact penalty scheme penalty_offset = & history[PENALTY]; double pij = *penalty_offset; From 09735b29e7d1d7394c8d7c2908f806a866605480 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 6 Jan 2025 13:58:49 -0700 Subject: [PATCH 38/74] Adding setup check to MDR submodel --- src/GRANULAR/gran_sub_mod_normal.cpp | 25 +++++++++++++++---------- 1 file changed, 15 insertions(+), 10 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 208e07cd6e..ade48c7e1b 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -545,7 +545,8 @@ double GranSubModNormalMDR::calculate_forces() double R1 = 0.0; double delta = gm->delta; // apparent overlap - double * history = & gm->history[history_index]; // load in all history variables + double *history = & gm->history[history_index]; // load in all history variables + int update = gm->history_update; // Rigid flat placement scheme double * deltamax_offset = & history[DELTA_MAX]; @@ -816,9 +817,11 @@ double GranSubModNormalMDR::calculate_forces() // area related calculations double Ac; (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2)) + cA / MY_PI); - if (Ac < 0.0 ) Ac = 0.0; - Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); - Acon1[i] += wij * Ac; + if (Ac < 0.0) Ac = 0.0; + if (update) { + Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); + Acon1[i] += wij * Ac; + } // bulk force calculation double F_BULK; @@ -831,7 +834,7 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij * Ac; // radius update scheme quantity calculation - Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); + if (update) Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); const double Fntmp = wij * (F_MDR + F_BULK); const double fx = Fntmp * gm->nx[0]; @@ -841,19 +844,21 @@ double GranSubModNormalMDR::calculate_forces() const double by = -(Ro - deltao) * gm->nx[1]; const double bz = -(Ro - deltao) * gm->nx[2]; const double eps_bar_contact = (1.0 / (3 * kappa * Velas[i])) * (fx * bx + fy * by + fz * bz); - eps_bar[i] += eps_bar_contact; + if (update) eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; - if(delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + if (update && elta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } *eps_bar_offset = eps_bar_contact; - sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); - sigmayy[i] += (1.0 / Velas[i]) * (fy * by); - sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); + if (update) { + sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); + sigmayy[i] += (1.0 / Velas[i]) * (fy * by); + sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); + } } gm->i = i_true; From 16f6fe315cd335cd20d390d720c0c878c8033571 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 6 Jan 2025 14:06:57 -0700 Subject: [PATCH 39/74] Restoring deleted character --- src/GRANULAR/gran_sub_mod_normal.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index ade48c7e1b..8248023395 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -847,7 +847,7 @@ double GranSubModNormalMDR::calculate_forces() if (update) eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; - if (update && elta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); From 14be59d3ccc89d4f86b3b0ff1c55f565fd0907ee Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 6 Jan 2025 19:48:16 -0500 Subject: [PATCH 40/74] Minor spelling errors and input modification --- doc/src/pair_granular.rst | 4 ++-- examples/granular/in.triaxial.compaction.12 | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 6eac8dd2d1..c5efe2f5f4 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -168,7 +168,7 @@ lose contact. The *mdr* model is a mechanically-derived contact model designed to capture the contact response between adhesive elastic-plastic particles into large deformation. -The theoritical foundations of the *mdr* model are detailed in the +The theoretical foundations of the *mdr* model are detailed in the two-part series :ref:`Zunker and Kamrin Part I ` and :ref:`Zunker and Kamrin Part II `. Further development and demonstrations of its application to industrially relevant powder @@ -191,7 +191,7 @@ The model requires the following inputs: relation to the more commonly reported critical stress intensity factor :math:`K_{Ic} = \sqrt{2\Delta\gamma E/(1-\nu^2)}`. - 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critcal confinment + 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critical confinment ratio is a tunable parameter that determines when the bulk elastic response is triggered. Lower values of :math:`\psi_b` delay the onset of the bulk elastic response. diff --git a/examples/granular/in.triaxial.compaction.12 b/examples/granular/in.triaxial.compaction.12 index df18bdeb1f..c56fe521d0 100644 --- a/examples/granular/in.triaxial.compaction.12 +++ b/examples/granular/in.triaxial.compaction.12 @@ -1,6 +1,6 @@ ############################### SIMULATION SETTINGS ################################################### -atom_style sphere +atom_style sphere 1 atom_modify map array comm_modify vel yes units si From c528573b622d45d7eebff4b3a6c6bc070d4f15b5 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 6 Jan 2025 22:29:58 -0500 Subject: [PATCH 41/74] Simplified delta partition logic and commented update check --- src/GRANULAR/gran_sub_mod_normal.cpp | 97 +++++++++------------------- 1 file changed, 32 insertions(+), 65 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 8248023395..98fc9e3ebc 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -541,12 +541,10 @@ double GranSubModNormalMDR::calculate_forces() F = 0.0; // average force double F0 = 0.0; // force on contact side 0 double F1 = 0.0; // force on contact side 1 - double R0 = 0.0; - double R1 = 0.0; double delta = gm->delta; // apparent overlap double *history = & gm->history[history_index]; // load in all history variables - int update = gm->history_update; + //int update = gm->history_update; // Rigid flat placement scheme double * deltamax_offset = & history[DELTA_MAX]; @@ -565,81 +563,45 @@ double GranSubModNormalMDR::calculate_forces() double *deltamax_MDR_offset, *Yflag_offset, *deltaY_offset, *cA_offset, *aAdh_offset; double *Ac_offset, *eps_bar_offset, *penalty_offset, *deltap_offset; - if (contactSide == 0) { - if (gm->contact_type == PAIR) { - if (itag_true > jtag_true) { + if (gm->contact_type == PAIR) { // displacement partitioning only necessary for particle-particle contact + + // itag and jtag are persistent even after neighbor list builds, comparison based on tags helps match + // contact history variables consistently across steps for particle pair. + if ((contactSide == 0 && itag_true > jtag_true) || (contactSide != 0 && itag_true < jtag_true)) { gm->i = i_true; gm->j = j_true; gm->radi = radi_true; gm->radj = radj_true; - } else { + } else { gm->i = j_true; gm->j = i_true; gm->radi = radj_true; gm->radj = radi_true; - } - R0 = gm->radi; - R1 = gm->radj; - - double delta_geo, delta_geo_alt; - double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); - double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); - (R0 < R1) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); - (R0 > R1) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1, delta_geoOpt2); - - if (delta_geo / R0 > MDR_OVERLAP_LIMIT) { - delta_geo = R0 * MDR_OVERLAP_LIMIT; - } else if (delta_geo_alt / R1 > MDR_OVERLAP_LIMIT) { - delta_geo = deltamax - R1 * MDR_OVERLAP_LIMIT; - } - - double deltap = deltap0 + deltap1; - delta = delta_geo + (deltap0 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); - } - } else { - if (gm->contact_type != PAIR) break; // contact with particle-wall requires only one evaluation - if (itag_true < jtag_true) { - gm->i = i_true; - gm->j = j_true; - gm->radi = radi_true; - gm->radj = radj_true; - } else { - gm->i = j_true; - gm->j = i_true; - gm->radi = radj_true; - gm->radj = radi_true; } - // QUESTION: R0/R1 here are never defined so they default to zero - // did you mean to define: - // R0 = gm->radi; - // R1 = gm->radj; - // here to mirror above? After confirming, these two conditions can be easily collapsed to remove duplication and clarify differences (also replace gm->radi/radj with R0/R1) - // ANSWER: If I am not mistaken R0 & R1 will always be set to non-zero values from the case above where contactSide = 0: - // R0 = gm->radi; - // R1 = gm->radj; - // Then their values will carry over into this else statement for the case of contactSide = 1. I don't want their values to change after they are set above, - // hence why I didn't redine them. - // - // However, this is written in a bit of a strange way now that I am reviewing it, I will give it some more thought. - // ANSWER2: What if the contact type is WALL, then the iteration over contactSide = 0 will skip - // defining R0 and R1? Is that correct? - // ANSWER3: Correct, but in that case they are not needed since there is no partitioning of the displacement. - + // determine the two maximum experienced geometric overlaps on either side of rigid flat double delta_geo, delta_geo_alt; - double delta_geoOpt1 = deltamax * (deltamax - 2.0 * R1) / (2.0 * (deltamax - R0 - R1)); - double delta_geoOpt2 = deltamax * (deltamax - 2.0 * R0) / (2.0 * (deltamax - R0 - R1)); + double delta_geoOpt1 = deltamax * (deltamax - 2.0 * gm->radj) / (2.0 * (deltamax - gm->radi - gm->radj)); + double delta_geoOpt2 = deltamax * (deltamax - 2.0 * gm->radi) / (2.0 * (deltamax - gm->radi - gm->radj)); (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + // cap displacement if it exceeds the overlap limit and parition the remaining to the other side if (delta_geo / gm->radi > MDR_OVERLAP_LIMIT) { delta_geo = gm->radi * MDR_OVERLAP_LIMIT; } else if (delta_geo_alt / gm->radj > MDR_OVERLAP_LIMIT) { delta_geo = deltamax - gm->radj * MDR_OVERLAP_LIMIT; } + // determine final delta used for subsequent calculations double deltap = deltap0 + deltap1; - delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); + if (contactSide == 0) { + delta = delta_geo + (deltap0 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); + } else { + delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); + } + } else if (gm->contact_type != PAIR && contactSide != 0) { // contact with particle-wall requires only one evaluation + break; } delta_offset = & history[DELTA_0 + contactSide]; @@ -680,7 +642,7 @@ double GranSubModNormalMDR::calculate_forces() ddelta_MDR = ddelta; } const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement - *delta_MDR_offset = delta_MDR; // Update old MDR displacement + *delta_MDR_offset = delta_MDR; // update old MDR displacement const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement *delta_BULK_offset = delta_BULK; // update old bulk displacement @@ -818,10 +780,10 @@ double GranSubModNormalMDR::calculate_forces() double Ac; (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2)) + cA / MY_PI); if (Ac < 0.0) Ac = 0.0; - if (update) { + //if (update) { Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; - } + //} // bulk force calculation double F_BULK; @@ -834,7 +796,9 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij * Ac; // radius update scheme quantity calculation - if (update) Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); + //if (update) { + Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); + //} const double Fntmp = wij * (F_MDR + F_BULK); const double fx = Fntmp * gm->nx[0]; @@ -844,21 +808,24 @@ double GranSubModNormalMDR::calculate_forces() const double by = -(Ro - deltao) * gm->nx[1]; const double bz = -(Ro - deltao) * gm->nx[2]; const double eps_bar_contact = (1.0 / (3 * kappa * Velas[i])) * (fx * bx + fy * by + fz * bz); - if (update) eps_bar[i] += eps_bar_contact; + //if (update) { + eps_bar[i] += eps_bar_contact; + //} double desp_bar_contact = eps_bar_contact - *eps_bar_offset; - if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + //if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + if (delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } *eps_bar_offset = eps_bar_contact; - if (update) { + //if (update) { sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); sigmayy[i] += (1.0 / Velas[i]) * (fy * by); sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); - } + //} } gm->i = i_true; From b10a5427a1ec8a34eac8330f417edc3e07314ba7 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 6 Jan 2025 15:55:49 -0700 Subject: [PATCH 42/74] Simplifying variable initialization/resetting --- src/GRANULAR/fix_granular_mdr.cpp | 149 +++++++++++---------------- src/GRANULAR/fix_granular_mdr.h | 2 +- src/GRANULAR/gran_sub_mod_normal.cpp | 19 ++-- 3 files changed, 68 insertions(+), 102 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 2d51497874..e418a88a80 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -47,14 +47,14 @@ using MathConst::MY_PI; static constexpr double EPSILON = 1e-16; static constexpr double OVERLAP_LIMIT = 0.75; -enum {COMM_RADIUS_UPDATE, COMM_DDELTA_BAR}; +enum {COMM_1, COMM_2}; /* ---------------------------------------------------------------------- */ FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 18; + comm_forward = 6; create_attribute = 1; id_fix = nullptr; @@ -74,7 +74,8 @@ FixGranularMDR::~FixGranularMDR() int FixGranularMDR::setmask() { int mask = 0; - mask |= PRE_FORCE | END_OF_STEP; + mask |= PRE_FORCE; + mask |= END_OF_STEP; return mask; } @@ -158,7 +159,7 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) norm_model->Y, norm_model2->Y); if (norm_model->psi_b != norm_model2->psi_b) error->all(FLERR, "Bulk response trigger in pair style, {}, does not agree with value {} in fix gran/wall/region", - norm_model->psi_b, norm_model2->psi_b); + norm_model->psi_b, norm_model2->psi_b); if (norm_model->CoR != norm_model2->CoR) error->all(FLERR, "Coefficient of restitution in pair style, {}, does not agree with value {} in fix gran/wall/region", norm_model->CoR, norm_model2->CoR); @@ -174,22 +175,51 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) void FixGranularMDR::setup(int /*vflag*/) { end_of_step(); + reset_properties(); } /* ---------------------------------------------------------------------- */ void FixGranularMDR::pre_force(int) { - radius_update(); + // Initialize variables for any new atoms - comm_stage = COMM_RADIUS_UPDATE; - comm->forward_comm(this, 18); + double *radius = atom->radius; + int nlocal = atom->nlocal; + + double *Ro = atom->dvector[index_Ro]; + double *Vgeo = atom->dvector[index_Vgeo]; + double *Velas = atom->dvector[index_Velas]; + double *Acon1 = atom->dvector[index_Acon1]; + double *Atot = atom->dvector[index_Atot]; + double *psi = atom->dvector[index_psi]; + double *psi_b = atom->dvector[index_psi_b]; + double *history_setup_flag = atom->dvector[index_history_setup_flag]; + + int ntotal = atom->nlocal + atom->nghost; + for (int i = 0; i < ntotal; i++) { + if (history_setup_flag[i] < EPSILON) { + Ro[i] = radius[i]; + Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + Velas[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); + psi[i] = 1.0; + psi_b[i] = psi_b_coeff; + Acon1[i] = 0.0; + history_setup_flag[i] = 1.0; + } + } + + reset_properties(); + + comm_stage = COMM_1; + comm->forward_comm(this, 6); calculate_contact_penalty(); mean_surf_disp(); update_fix_gran_wall(); - comm_stage = COMM_DDELTA_BAR; + comm_stage = COMM_2; comm->forward_comm(this, 1); } @@ -199,27 +229,15 @@ int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_f { double **dvector = atom->dvector; int m = 0; - if (comm_stage == COMM_RADIUS_UPDATE) { + if (comm_stage == COMM_1) { for (int i = 0; i < n; i++) { int j = list[i]; - buf[m++] = dvector[index_Ro][j]; // 1 buf[m++] = dvector[index_Vgeo][j]; // 2 buf[m++] = dvector[index_Velas][j]; // 3 - buf[m++] = dvector[index_Vcaps][j]; // 4 - buf[m++] = dvector[index_eps_bar][j]; // 5 - buf[m++] = dvector[index_dRnumerator][j]; // 6 - buf[m++] = dvector[index_dRdenominator][j]; // 7 buf[m++] = dvector[index_Acon0][j]; // 8 - buf[m++] = dvector[index_Acon1][j]; // 9 buf[m++] = dvector[index_Atot][j]; // 10 - buf[m++] = dvector[index_Atot_sum][j]; // 11 - buf[m++] = dvector[index_ddelta_bar][j]; // 12 buf[m++] = dvector[index_psi][j]; // 13 buf[m++] = dvector[index_psi_b][j]; // 14 - buf[m++] = dvector[index_sigmaxx][j]; // 15 - buf[m++] = dvector[index_sigmayy][j]; // 16 - buf[m++] = dvector[index_sigmazz][j]; // 17 - buf[m++] = dvector[index_history_setup_flag][j]; // 18 } } else { for (int i = 0; i < n; i++) { @@ -238,26 +256,14 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) int m = 0; int last = first + n; - if (comm_stage == COMM_RADIUS_UPDATE) { + if (comm_stage == COMM_1) { for (int i = first; i < last; i++) { - dvector[index_Ro][i] = buf[m++]; // 1 dvector[index_Vgeo][i] = buf[m++]; // 2 dvector[index_Velas][i] = buf[m++]; // 3 - dvector[index_Vcaps][i] = buf[m++]; // 4 - dvector[index_eps_bar][i] = buf[m++]; // 5 - dvector[index_dRnumerator][i] = buf[m++]; // 6 - dvector[index_dRdenominator][i] = buf[m++]; // 7 dvector[index_Acon0][i] = buf[m++]; // 8 - dvector[index_Acon1][i] = buf[m++]; // 9 dvector[index_Atot][i] = buf[m++]; // 10 - dvector[index_Atot_sum][i] = buf[m++]; // 11 - dvector[index_ddelta_bar][i] = buf[m++]; // 12 dvector[index_psi][i] = buf[m++]; // 13 dvector[index_psi_b][i] = buf[m++]; // 14 - dvector[index_sigmaxx][i] = buf[m++]; // 15 - dvector[index_sigmayy][i] = buf[m++]; // 16 - dvector[index_sigmazz][i] = buf[m++]; // 17 - dvector[index_history_setup_flag][i] = buf[m++]; // 18 } } else { for (int i = first; i < last; i++) { @@ -307,83 +313,46 @@ void FixGranularMDR::end_of_step() } Velas[i] = Vo * (1.0 + eps_bar[i]); - Vcaps[i] = 0.0; - eps_bar[i] = 0.0; - dRnumerator[i] = 0.0; - dRdenominator[i] = 0.0; Acon0[i] = Acon1[i]; - Acon1[i] = 0.0; - Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; } } /* ---------------------------------------------------------------------- - initialize values to zero, called when atom is created + initialize setup flag to zero, called when atom is created ------------------------------------------------------------------------- */ void FixGranularMDR::set_arrays(int i) { - // QUESTION: which of these must be initialized to zero? - // maybe just index_history_setup_flag? - // ANSWER: I would agree with how you have it right now. All of the variables being initialized - // to zero here should be zero when the atom is created. However, is it ever possible for - // calculate_forces() to be called without calling pre_force()? If the answer is no, then - // we might be able to move the initializations/resetting of Velas[i] through ddelta_bar[i] - // from end_of_step to pre_force. Then I think we could get rid of all the set arrays except - // for history_setup_flag. Vo will have to be redefined in pre_force to allow Velas[i] to be set. - - // atom->dvector[index_Ro][i] = 0.0; - // atom->dvector[index_Vgeo][i] = 0.0; - // atom->dvector[index_Velas][i] = 0.0; - atom->dvector[index_Vcaps][i] = 0.0; - atom->dvector[index_eps_bar][i] = 0.0; - atom->dvector[index_dRnumerator][i] = 0.0; - atom->dvector[index_dRdenominator][i] = 0.0; - atom->dvector[index_Acon0][i] = 0.0; - atom->dvector[index_Acon1][i] = 0.0; - // atom->dvector[index_Atot][i] = 0.0; - atom->dvector[index_Atot_sum][i] = 0.0; - atom->dvector[index_ddelta_bar][i] = 0.0; - // atom->dvector[index_psi][i] = 0.0; - // atom->dvector[index_psi_b][i] = 0.0; - // atom->dvector[index_sigmaxx][i] = 0.0; - // atom->dvector[index_sigmayy][i] = 0.0; - // atom->dvector[index_sigmazz][i] = 0.0; atom->dvector[index_history_setup_flag][i] = 0.0; } /* ---------------------------------------------------------------------- - calculate updated radius for atoms + reset all intermediate variables ------------------------------------------------------------------------- */ -void FixGranularMDR::radius_update() +void FixGranularMDR::reset_properties() { - double *radius = atom->radius; - int nlocal = atom->nlocal; - - double *Ro = atom->dvector[index_Ro]; - double *Vgeo = atom->dvector[index_Vgeo]; - double *Velas = atom->dvector[index_Velas]; - double *Atot = atom->dvector[index_Atot]; - double *psi = atom->dvector[index_psi]; - double *psi_b = atom->dvector[index_psi_b]; + double *Vcaps = atom->dvector[index_Vcaps]; + double *eps_bar = atom->dvector[index_eps_bar]; + double *dRnumerator = atom->dvector[index_dRnumerator]; + double *dRdenominator = atom->dvector[index_dRdenominator]; + double *Acon1 = atom->dvector[index_Acon1]; + double *Atot_sum = atom->dvector[index_Atot_sum]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; double *sigmaxx = atom->dvector[index_sigmaxx]; double *sigmayy = atom->dvector[index_sigmayy]; double *sigmazz = atom->dvector[index_sigmazz]; - double *history_setup_flag = atom->dvector[index_history_setup_flag]; - for (int i = 0; i < nlocal; i++) { - if (history_setup_flag[i] < EPSILON) { - Ro[i] = radius[i]; - Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); - Velas[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); - Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); - psi[i] = 1.0; - psi_b[i] = psi_b_coeff; - history_setup_flag[i] = 1.0; - } + int ntotal = atom->nlocal + atom->nghost; + for (int i = 0; i < ntotal; i++) { + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon1[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; sigmaxx[i] = 0.0; sigmayy[i] = 0.0; sigmazz[i] = 0.0; diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index d97bed6723..a1eed394d9 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -78,7 +78,7 @@ class FixGranularMDR : public Fix { class FixNeighHistory *fix_history; std::vector fix_wall_list; - void radius_update(); + void reset_properties(); void mean_surf_disp(); void calculate_contact_penalty(); void update_fix_gran_wall(); diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 98fc9e3ebc..6300af6479 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -780,10 +780,10 @@ double GranSubModNormalMDR::calculate_forces() double Ac; (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2)) + cA / MY_PI); if (Ac < 0.0) Ac = 0.0; - //if (update) { + if (update) { Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; - //} + } // bulk force calculation double F_BULK; @@ -796,9 +796,9 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij * Ac; // radius update scheme quantity calculation - //if (update) { + if (update) { Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); - //} + } const double Fntmp = wij * (F_MDR + F_BULK); const double fx = Fntmp * gm->nx[0]; @@ -808,24 +808,21 @@ double GranSubModNormalMDR::calculate_forces() const double by = -(Ro - deltao) * gm->nx[1]; const double bz = -(Ro - deltao) * gm->nx[2]; const double eps_bar_contact = (1.0 / (3 * kappa * Velas[i])) * (fx * bx + fy * by + fz * bz); - //if (update) { - eps_bar[i] += eps_bar_contact; - //} + if (update) eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; - //if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ - if (delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0){ + if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0) { const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } *eps_bar_offset = eps_bar_contact; - //if (update) { + if (update) { sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); sigmayy[i] += (1.0 / Velas[i]) * (fy * by); sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); - //} + } } gm->i = i_true; From 36b041a9aede27e851dd489faadc993618586b47 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 6 Jan 2025 16:29:05 -0700 Subject: [PATCH 43/74] Removing EoS update in setup --- src/GRANULAR/fix_granular_mdr.cpp | 11 +---------- src/GRANULAR/fix_granular_mdr.h | 1 - 2 files changed, 1 insertion(+), 11 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index e418a88a80..33eb2d5e0b 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -172,14 +172,6 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) /* ---------------------------------------------------------------------- */ -void FixGranularMDR::setup(int /*vflag*/) -{ - end_of_step(); - reset_properties(); -} - -/* ---------------------------------------------------------------------- */ - void FixGranularMDR::pre_force(int) { // Initialize variables for any new atoms @@ -291,7 +283,6 @@ void FixGranularMDR::end_of_step() double *Acon1 = atom->dvector[index_Acon1]; double *Atot = atom->dvector[index_Atot]; double *Atot_sum = atom->dvector[index_Atot_sum]; - double *ddelta_bar = atom->dvector[index_ddelta_bar]; double *psi = atom->dvector[index_psi]; double *psi_b = atom->dvector[index_psi_b]; @@ -328,7 +319,7 @@ void FixGranularMDR::set_arrays(int i) } /* ---------------------------------------------------------------------- - reset all intermediate variables + reset all intermediate properties ------------------------------------------------------------------------- */ void FixGranularMDR::reset_properties() diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index a1eed394d9..b6584e1028 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -62,7 +62,6 @@ class FixGranularMDR : public Fix { ~FixGranularMDR() override; int setmask() override; void post_constructor() override; - void setup(int) override; void setup_pre_force(int) override; void pre_force(int) override; void end_of_step() override; From 6c7d3646c7ff95b2b5db9738a1db2ab2df1d51a7 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 6 Jan 2025 16:33:24 -0700 Subject: [PATCH 44/74] Moving newton error to fix mdr --- src/GRANULAR/fix_granular_mdr.cpp | 3 +++ src/GRANULAR/granular_model.cpp | 2 -- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 33eb2d5e0b..58512b70d6 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -115,6 +115,9 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) if (pair == nullptr) error->all(FLERR, "Must use pair granular with MDR model"); + if (force->newton) + error->all(FLERR, "MDR contact model requires Newton off"); + // Confirm all MDR models are consistent class GranularModel *pair_model, *fix_model; diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index eac5c61940..cb0bf29987 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -246,8 +246,6 @@ void GranularModel::init() if (normal_model->name == "mdr") { if (damping_model->name != "none") error->all(FLERR, "MDR require 'none' damping model. To damp, specify a coefficient of restitution < 1."); - if (force->newton) - error->all(FLERR, "MDR contact model requires Newton off"); } else { if (damping_model->name == "none") error->all(FLERR, "Must specify damping granular model"); } From ccc57f85a310296cce67f5e69cd4b7c439e0cbd2 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 08:46:59 -0700 Subject: [PATCH 45/74] Missed changes --- src/GRANULAR/fix_granular_mdr.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 58512b70d6..433e3ddbf1 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -210,6 +210,8 @@ void FixGranularMDR::pre_force(int) comm_stage = COMM_1; comm->forward_comm(this, 6); + if (update->setupflag) return; + calculate_contact_penalty(); mean_surf_disp(); update_fix_gran_wall(); From 75543e27e42baf5bbd4f746f0b81733be0d9f79b Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 08:56:50 -0700 Subject: [PATCH 46/74] Uncommenting update flag, whitespace --- src/GRANULAR/gran_sub_mod_normal.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 6300af6479..8b6e933592 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -544,7 +544,7 @@ double GranSubModNormalMDR::calculate_forces() double delta = gm->delta; // apparent overlap double *history = & gm->history[history_index]; // load in all history variables - //int update = gm->history_update; + int update = gm->history_update; // Rigid flat placement scheme double * deltamax_offset = & history[DELTA_MAX]; @@ -583,8 +583,8 @@ double GranSubModNormalMDR::calculate_forces() double delta_geo, delta_geo_alt; double delta_geoOpt1 = deltamax * (deltamax - 2.0 * gm->radj) / (2.0 * (deltamax - gm->radi - gm->radj)); double delta_geoOpt2 = deltamax * (deltamax - 2.0 * gm->radi) / (2.0 * (deltamax - gm->radi - gm->radj)); - (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); - (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1,delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); + (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); // cap displacement if it exceeds the overlap limit and parition the remaining to the other side if (delta_geo / gm->radi > MDR_OVERLAP_LIMIT) { @@ -600,7 +600,8 @@ double GranSubModNormalMDR::calculate_forces() } else { delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); } - } else if (gm->contact_type != PAIR && contactSide != 0) { // contact with particle-wall requires only one evaluation + } else if (gm->contact_type != PAIR && contactSide != 0) { + // contact with particle-wall requires only one evaluation break; } From 61bc514b3888224689bf339fa99c35b90d2f265b Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 11:07:19 -0700 Subject: [PATCH 47/74] removing end of step in fix mdr --- src/GRANULAR/fix_granular_mdr.cpp | 144 +++++++++++------------------- src/GRANULAR/fix_granular_mdr.h | 2 - 2 files changed, 54 insertions(+), 92 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 433e3ddbf1..45b8f3376a 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -75,7 +75,6 @@ int FixGranularMDR::setmask() { int mask = 0; mask |= PRE_FORCE; - mask |= END_OF_STEP; return mask; } @@ -177,22 +176,30 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) void FixGranularMDR::pre_force(int) { - // Initialize variables for any new atoms - double *radius = atom->radius; int nlocal = atom->nlocal; double *Ro = atom->dvector[index_Ro]; double *Vgeo = atom->dvector[index_Vgeo]; double *Velas = atom->dvector[index_Velas]; + double *Vcaps = atom->dvector[index_Vcaps]; + double *eps_bar = atom->dvector[index_eps_bar]; + double *dRnumerator = atom->dvector[index_dRnumerator]; + double *dRdenominator = atom->dvector[index_dRdenominator]; + double *Acon0 = atom->dvector[index_Acon0]; double *Acon1 = atom->dvector[index_Acon1]; double *Atot = atom->dvector[index_Atot]; + double *Atot_sum = atom->dvector[index_Atot_sum]; double *psi = atom->dvector[index_psi]; double *psi_b = atom->dvector[index_psi_b]; + double *ddelta_bar = atom->dvector[index_ddelta_bar]; + double *sigmaxx = atom->dvector[index_sigmaxx]; + double *sigmayy = atom->dvector[index_sigmayy]; + double *sigmazz = atom->dvector[index_sigmazz]; double *history_setup_flag = atom->dvector[index_history_setup_flag]; - int ntotal = atom->nlocal + atom->nghost; - for (int i = 0; i < ntotal; i++) { + // update the apparent radius of local particles, will forward to ghosts + for (int i = 0; i < nlocal; i++) { if (history_setup_flag[i] < EPSILON) { Ro[i] = radius[i]; Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); @@ -200,24 +207,58 @@ void FixGranularMDR::pre_force(int) Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); psi[i] = 1.0; psi_b[i] = psi_b_coeff; + Acon0[i] = 0.0; Acon1[i] = 0.0; history_setup_flag[i] = 1.0; + continue; } + + if (update->setupflag) continue; + + const double R = radius[i]; + const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); + const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i]; + + Vgeo[i] = MIN(Vgeoi, Vo); + Velas[i] = Vo * (1.0 + eps_bar[i]); + Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i]; + psi[i] = (Atot[i] - Acon1[i]) / Atot[i]; + + if (psi_b[i] < psi[i]) { + const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); + if ((radius[i] + dR) < (1.5 * Ro[i])) + radius[i] += dR; + } + + Acon0[i] = Acon1[i]; } - reset_properties(); + // rezero temporary variables for all atoms, no need to communicate + int ntotal = nlocal + atom->nghost; + for (int i = 0; i < ntotal; i++) { + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon1[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + sigmaxx[i] = 0.0; + sigmayy[i] = 0.0; + sigmazz[i] = 0.0; + } comm_stage = COMM_1; comm->forward_comm(this, 6); - if (update->setupflag) return; + if (!update->setupflag) { + calculate_contact_penalty(); + mean_surf_disp(); + update_fix_gran_wall(); - calculate_contact_penalty(); - mean_surf_disp(); - update_fix_gran_wall(); - - comm_stage = COMM_2; - comm->forward_comm(this, 1); + comm_stage = COMM_2; + comm->forward_comm(this, 1); + } } /* ---------------------------------------------------------------------- */ @@ -269,51 +310,6 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) } } -/* ---------------------------------------------------------------------- */ - -void FixGranularMDR::end_of_step() -{ - // update the apparent radius of every particle - double *radius = atom->radius; - int nlocal = atom->nlocal; - - double *Ro = atom->dvector[index_Ro]; - double *Vgeo = atom->dvector[index_Vgeo]; - double *Velas = atom->dvector[index_Velas]; - double *Vcaps = atom->dvector[index_Vcaps]; - double *eps_bar = atom->dvector[index_eps_bar]; - double *dRnumerator = atom->dvector[index_dRnumerator]; - double *dRdenominator = atom->dvector[index_dRdenominator]; - double *Acon0 = atom->dvector[index_Acon0]; - double *Acon1 = atom->dvector[index_Acon1]; - double *Atot = atom->dvector[index_Atot]; - double *Atot_sum = atom->dvector[index_Atot_sum]; - double *psi = atom->dvector[index_psi]; - double *psi_b = atom->dvector[index_psi_b]; - - for (int i = 0; i < nlocal; i++) { - - const double R = radius[i]; - Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i]; - - const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); - const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i]; - Vgeo[i] = MIN(Vgeoi, Vo); - - const double Afree = Atot[i] - Acon1[i]; - psi[i] = Afree / Atot[i]; - - const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); - if (psi_b[i] < psi[i]) { - if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; - } - - Velas[i] = Vo * (1.0 + eps_bar[i]); - Acon0[i] = Acon1[i]; - } -} - - /* ---------------------------------------------------------------------- initialize setup flag to zero, called when atom is created ------------------------------------------------------------------------- */ @@ -323,38 +319,6 @@ void FixGranularMDR::set_arrays(int i) atom->dvector[index_history_setup_flag][i] = 0.0; } -/* ---------------------------------------------------------------------- - reset all intermediate properties -------------------------------------------------------------------------- */ - -void FixGranularMDR::reset_properties() -{ - double *Vcaps = atom->dvector[index_Vcaps]; - double *eps_bar = atom->dvector[index_eps_bar]; - double *dRnumerator = atom->dvector[index_dRnumerator]; - double *dRdenominator = atom->dvector[index_dRdenominator]; - double *Acon1 = atom->dvector[index_Acon1]; - double *Atot_sum = atom->dvector[index_Atot_sum]; - double *ddelta_bar = atom->dvector[index_ddelta_bar]; - double *sigmaxx = atom->dvector[index_sigmaxx]; - double *sigmayy = atom->dvector[index_sigmayy]; - double *sigmazz = atom->dvector[index_sigmazz]; - - int ntotal = atom->nlocal + atom->nghost; - for (int i = 0; i < ntotal; i++) { - Vcaps[i] = 0.0; - eps_bar[i] = 0.0; - dRnumerator[i] = 0.0; - dRdenominator[i] = 0.0; - Acon1[i] = 0.0; - Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; - sigmaxx[i] = 0.0; - sigmayy[i] = 0.0; - sigmazz[i] = 0.0; - } -} - /* ---------------------------------------------------------------------- Screen for non-physical contacts occuring through obstructing particles. Assign non-zero penalties to these contacts to adjust force evaluation. diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index b6584e1028..4ece86aec0 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -64,7 +64,6 @@ class FixGranularMDR : public Fix { void post_constructor() override; void setup_pre_force(int) override; void pre_force(int) override; - void end_of_step() override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; void set_arrays(int) override; @@ -77,7 +76,6 @@ class FixGranularMDR : public Fix { class FixNeighHistory *fix_history; std::vector fix_wall_list; - void reset_properties(); void mean_surf_disp(); void calculate_contact_penalty(); void update_fix_gran_wall(); From 2c64d3b711b723956588bd9b43cf004c63340012 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 12:58:18 -0700 Subject: [PATCH 48/74] Moving contact penalty update --- src/GRANULAR/fix_granular_mdr.cpp | 20 ++++++-- src/GRANULAR/gran_sub_mod_normal.cpp | 71 ++++++++++++++-------------- 2 files changed, 50 insertions(+), 41 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 45b8f3376a..455576e170 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -333,7 +333,7 @@ void FixGranularMDR::calculate_contact_penalty() int *ilist, *jlist, *numneigh, **firstneigh; int *touch, **firsttouch; - double *history_ij, *history_ik, *history_jk, *history_kj; + double *history, *history_ij, *history_ik, *history_jk, *history_kj; double *allhistory, *allhistory_j, *allhistory_k, **firsthistory; bool touchflag = false; @@ -349,6 +349,16 @@ void FixGranularMDR::calculate_contact_penalty() firsttouch = fix_history->firstflag; firsthistory = fix_history->firstvalue; + // zero existing penalties + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + allhistory = firsthistory[i]; + jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) + (&allhistory[size_history * jj])[PENALTY] = 0.0; + } + // contact penalty calculation for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -402,11 +412,11 @@ void FixGranularMDR::calculate_contact_penalty() // pull ij history history_ij = &allhistory[size_history * jj]; - double * pij = &history_ij[22]; // penalty for contact i and j + double * pij = &history_ij[PENALTY]; // penalty for contact i and j // pull ik history history_ik = &allhistory[size_history * kk]; - double * pik = &history_ik[22]; // penalty for contact i and k + double * pik = &history_ik[PENALTY]; // penalty for contact i and k // Find pair of atoms with the smallest overlap, atoms a & b, 3rd atom c is central // if a & b are both local: @@ -457,7 +467,7 @@ void FixGranularMDR::calculate_contact_penalty() if (k == kneigh) { allhistory_j = firsthistory[j]; history_jk = &allhistory_j[size_history * jk]; - pjk = &history_jk[22]; // penalty for contact j and k + pjk = &history_jk[PENALTY]; // penalty for contact j and k break; } } @@ -472,7 +482,7 @@ void FixGranularMDR::calculate_contact_penalty() if (j == jneigh) { allhistory_k = firsthistory[k]; history_kj = &allhistory_k[size_history * kj]; - pjk = &history_kj[22]; // penalty for contact j and k + pjk = &history_kj[PENALTY]; // penalty for contact j and k break; } } diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 8b6e933592..7ef6cdad16 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -547,15 +547,15 @@ double GranSubModNormalMDR::calculate_forces() int update = gm->history_update; // Rigid flat placement scheme - double * deltamax_offset = & history[DELTA_MAX]; + double *deltamax_offset = & history[DELTA_MAX]; double deltamax = *deltamax_offset; - double * deltap_offset0 = & history[DELTAP_0]; - double * deltap_offset1 = & history[DELTAP_1]; + double *deltap_offset0 = & history[DELTAP_0]; + double *deltap_offset1 = & history[DELTAP_1]; double deltap0 = *deltap_offset0; double deltap1 = *deltap_offset1; if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; - deltamax = *deltamax_offset; + if (update) deltamax = *deltamax_offset; for (int contactSide = 0; contactSide < 2; contactSide++) { @@ -605,18 +605,18 @@ double GranSubModNormalMDR::calculate_forces() break; } - delta_offset = & history[DELTA_0 + contactSide]; - deltao_offset = & history[DELTAO_0 + contactSide]; - delta_MDR_offset = & history[DELTA_MDR_0 + contactSide]; - delta_BULK_offset = & history[DELTA_BULK_0 + contactSide]; - deltamax_MDR_offset = & history[DELTAMAX_MDR_0 + contactSide]; - Yflag_offset = & history[YFLAG_0 + contactSide]; - deltaY_offset = & history[DELTAY_0 + contactSide]; - cA_offset = & history[CA_0 + contactSide]; - aAdh_offset = & history[AADH_0 + contactSide]; - Ac_offset = & history[AC_0 + contactSide]; - eps_bar_offset = & history[EPS_BAR_0 + contactSide]; - deltap_offset = & history[DELTAP_0 + contactSide]; + delta_offset = &history[DELTA_0 + contactSide]; + deltao_offset = &history[DELTAO_0 + contactSide]; + delta_MDR_offset = &history[DELTA_MDR_0 + contactSide]; + delta_BULK_offset = &history[DELTA_BULK_0 + contactSide]; + deltamax_MDR_offset = &history[DELTAMAX_MDR_0 + contactSide]; + Yflag_offset = &history[YFLAG_0 + contactSide]; + deltaY_offset = &history[DELTAY_0 + contactSide]; + cA_offset = &history[CA_0 + contactSide]; + aAdh_offset = &history[AADH_0 + contactSide]; + Ac_offset = &history[AC_0 + contactSide]; + eps_bar_offset = &history[EPS_BAR_0 + contactSide]; + deltap_offset = &history[DELTAP_0 + contactSide]; // temporary i and j indices const int i = gm->i; @@ -628,11 +628,11 @@ double GranSubModNormalMDR::calculate_forces() // kinematics const double ddelta = delta - *delta_offset; - *delta_offset = delta; + if (update) *delta_offset = delta; const double deltao = delta - (R - Ro); const double ddeltao = deltao - *deltao_offset; - *deltao_offset = deltao; + if (update) *deltao_offset = deltao; double ddelta_MDR, ddelta_BULK; if (psi[i] < psi_b) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components @@ -643,17 +643,17 @@ double GranSubModNormalMDR::calculate_forces() ddelta_MDR = ddelta; } const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement - *delta_MDR_offset = delta_MDR; // update old MDR displacement + if (update) *delta_MDR_offset = delta_MDR; // update old MDR displacement const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement - *delta_BULK_offset = delta_BULK; // update old bulk displacement + if (update) *delta_BULK_offset = delta_BULK; // update old bulk displacement - if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; + if (update && delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; const double pY = Y * (1.75 * exp(-4.4 * deltamax_MDR / R) + 1.0); // Set value of average pressure along yield surface if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); - if ( phertz > pY ) { + if (update && phertz > pY) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; *cA_offset = MY_PI * (pow(*deltaY_offset, 2) - *deltaY_offset * R); @@ -669,7 +669,7 @@ double GranSubModNormalMDR::calculate_forces() double amax, amaxsq; // maximum experienced contact radius const double cA = *cA_offset; // contact area intercept - if ( *Yflag_offset == 0.0 ) { // elastic contact + if (*Yflag_offset == 0.0) { // elastic contact A = 4.0 * R; Ainv = 1.0 / A; B = 2.0 * R; @@ -689,7 +689,7 @@ double GranSubModNormalMDR::calculate_forces() deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // transformed elastic displacement // added for rigid flat placement - *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); + if (update) *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); } double a_na; @@ -701,7 +701,7 @@ double GranSubModNormalMDR::calculate_forces() if ( gamma > 0.0 ) { // adhesive contact double g_aAdh; - if (delta_MDR == deltamax_MDR || a_na >= aAdh ) { // case 1: no tensile springs, purely compressive contact + if (delta_MDR == deltamax_MDR || a_na >= aAdh) { // case 1: no tensile springs, purely compressive contact if (deltae1D <= 0.0) { F_MDR = 0.0; } else { @@ -711,7 +711,7 @@ double GranSubModNormalMDR::calculate_forces() if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } - *aAdh_offset = a_fac * a_na; + if (update) *aAdh_offset = a_fac * a_na; } else { const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma / Eeff); g_aAdh = A * 0.5 - A / B * sqrt(pow(B, 2.0) * 0.25 - pow(aAdh, 2)); @@ -761,11 +761,11 @@ double GranSubModNormalMDR::calculate_forces() F_MDR = F_na + F_Adhes; if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); } - *aAdh_offset = aAdh; + if (update) *aAdh_offset = aAdh; } } } else { // non-adhesive contact - *aAdh_offset = a_na; + if (update) *aAdh_offset = a_na; (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2) / pow(A, 2))); if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, non-adhesive case"); @@ -773,7 +773,7 @@ double GranSubModNormalMDR::calculate_forces() } // contact penalty scheme - penalty_offset = & history[PENALTY]; + penalty_offset = &history[PENALTY]; double pij = *penalty_offset; const double wij = MAX(1.0 - pij, 0.0); @@ -793,11 +793,11 @@ double GranSubModNormalMDR::calculate_forces() // total force calculation (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; - // mean surface dipslacement calculation - *Ac_offset = wij * Ac; - - // radius update scheme quantity calculation if (update) { + // mean surface dipslacement calculation + *Ac_offset = wij * Ac; + + // radius update scheme quantity calculation Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); } @@ -817,9 +817,9 @@ double GranSubModNormalMDR::calculate_forces() dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } - *eps_bar_offset = eps_bar_contact; if (update) { + *eps_bar_offset = eps_bar_contact; sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); sigmayy[i] += (1.0 / Velas[i]) * (fy * by); sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); @@ -831,10 +831,9 @@ double GranSubModNormalMDR::calculate_forces() gm->radi = radi_true; gm->radj = radj_true; - double * penalty_offset = & history[PENALTY]; + double *penalty_offset = &history[PENALTY]; const double pij = *penalty_offset; const double wij = MAX(1.0 - pij, 0.0); - *penalty_offset = 0.0; // assign final force if (gm->contact_type != PAIR) { From d9e40a79c1f29b9f41af4045cf053d7c4d4309ca Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 13:19:07 -0700 Subject: [PATCH 49/74] Removing psi_b peratom variable --- src/GRANULAR/fix_granular_mdr.cpp | 13 ++++--------- src/GRANULAR/fix_granular_mdr.h | 1 - 2 files changed, 4 insertions(+), 10 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 455576e170..ea702ae77f 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -54,7 +54,7 @@ enum {COMM_1, COMM_2}; FixGranularMDR::FixGranularMDR(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - comm_forward = 6; + comm_forward = 5; create_attribute = 1; id_fix = nullptr; @@ -84,7 +84,7 @@ void FixGranularMDR::post_constructor() { int tmp1, tmp2; id_fix = utils::strdup("MDR_PARTICLE_HISTORY_VARIABLES"); - modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_psi_b d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz ghost yes", id_fix)); + modify->add_fix(fmt::format("{} all property/atom d_Ro d_Vcaps d_Vgeo d_Velas d_eps_bar d_dRnumerator d_dRdenominator d_Acon0 d_Acon1 d_Atot d_Atot_sum d_ddelta_bar d_psi d_history_setup_flag d_sigmaxx d_sigmayy d_sigmazz ghost yes", id_fix)); index_Ro = atom->find_custom("Ro", tmp1, tmp2); index_Vcaps = atom->find_custom("Vcaps", tmp1, tmp2); @@ -99,7 +99,6 @@ void FixGranularMDR::post_constructor() index_Atot_sum = atom->find_custom("Atot_sum", tmp1, tmp2); index_ddelta_bar = atom->find_custom("ddelta_bar", tmp1, tmp2); index_psi = atom->find_custom("psi", tmp1, tmp2); - index_psi_b = atom->find_custom("psi_b", tmp1, tmp2); index_history_setup_flag = atom->find_custom("history_setup_flag", tmp1, tmp2); index_sigmaxx = atom->find_custom("sigmaxx", tmp1, tmp2); index_sigmayy = atom->find_custom("sigmayy", tmp1, tmp2); @@ -191,7 +190,6 @@ void FixGranularMDR::pre_force(int) double *Atot = atom->dvector[index_Atot]; double *Atot_sum = atom->dvector[index_Atot_sum]; double *psi = atom->dvector[index_psi]; - double *psi_b = atom->dvector[index_psi_b]; double *ddelta_bar = atom->dvector[index_ddelta_bar]; double *sigmaxx = atom->dvector[index_sigmaxx]; double *sigmayy = atom->dvector[index_sigmayy]; @@ -206,7 +204,6 @@ void FixGranularMDR::pre_force(int) Velas[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); psi[i] = 1.0; - psi_b[i] = psi_b_coeff; Acon0[i] = 0.0; Acon1[i] = 0.0; history_setup_flag[i] = 1.0; @@ -224,7 +221,7 @@ void FixGranularMDR::pre_force(int) Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i]; psi[i] = (Atot[i] - Acon1[i]) / Atot[i]; - if (psi_b[i] < psi[i]) { + if (psi_b_coeff < psi[i]) { const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0); if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; @@ -249,7 +246,7 @@ void FixGranularMDR::pre_force(int) } comm_stage = COMM_1; - comm->forward_comm(this, 6); + comm->forward_comm(this, 5); if (!update->setupflag) { calculate_contact_penalty(); @@ -275,7 +272,6 @@ int FixGranularMDR::pack_forward_comm(int n, int *list, double *buf, int /*pbc_f buf[m++] = dvector[index_Acon0][j]; // 8 buf[m++] = dvector[index_Atot][j]; // 10 buf[m++] = dvector[index_psi][j]; // 13 - buf[m++] = dvector[index_psi_b][j]; // 14 } } else { for (int i = 0; i < n; i++) { @@ -301,7 +297,6 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf) dvector[index_Acon0][i] = buf[m++]; // 8 dvector[index_Atot][i] = buf[m++]; // 10 dvector[index_psi][i] = buf[m++]; // 13 - dvector[index_psi_b][i] = buf[m++]; // 14 } } else { for (int i = first; i < last; i++) { diff --git a/src/GRANULAR/fix_granular_mdr.h b/src/GRANULAR/fix_granular_mdr.h index 4ece86aec0..f0ba76d155 100644 --- a/src/GRANULAR/fix_granular_mdr.h +++ b/src/GRANULAR/fix_granular_mdr.h @@ -93,7 +93,6 @@ class FixGranularMDR : public Fix { int index_Atot_sum; // running sum of contact area minus cap area int index_ddelta_bar; // change in mean surface displacement int index_psi; // ratio of free surface area to total surface area - int index_psi_b; // TEMPORARY, SINCE PSI_B IS ALREADY DEFINED IN THEINPUT SCRIPT int index_sigmaxx; // xx-component of the stress tensor, not necessary forforce calculation int index_sigmayy; // yy-component of the stress tensor, not necessary forforce calculation int index_sigmazz; // zz-component of the stress tensor, not necessary forforce calculation From 2482cfafe925e34cc5fd1619a951a6997fe18c9e Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 13:27:01 -0700 Subject: [PATCH 50/74] Simplifying fncrit --- src/GRANULAR/gran_sub_mod_normal.cpp | 9 +-------- src/GRANULAR/gran_sub_mod_normal.h | 2 -- 2 files changed, 1 insertion(+), 10 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 7ef6cdad16..457162c871 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -538,7 +538,7 @@ double GranSubModNormalMDR::calculate_forces() const double radi_true = gm->radi; // true i particle initial radius const double radj_true = gm->radj; // true j particle initial radius - F = 0.0; // average force + double F = 0.0; // average force double F0 = 0.0; // force on contact side 0 double F1 = 0.0; // force on contact side 1 double delta = gm->delta; // apparent overlap @@ -863,10 +863,3 @@ double GranSubModNormalMDR::calculate_forces() return F; } - -/* ---------------------------------------------------------------------- */ - -void GranSubModNormalMDR::set_fncrit() -{ - Fncrit = fabs(F); -} diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 092ab2b147..7e9aed5d0f 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -143,12 +143,10 @@ namespace Granular_NS { void coeffs_to_local() override; void init() override; double calculate_forces() override; - void set_fncrit() override; double E, nu, Y, gamma, CoR, psi_b; // specified coeffs protected: double G, kappa, Eeff; // derived coeffs - double F; int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; From de667de8ebe1957554c1d9e749e17df3fb186ec3 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 7 Jan 2025 15:36:37 -0700 Subject: [PATCH 51/74] Fixing setup order --- src/GRANULAR/fix_granular_mdr.cpp | 63 ++++++++++++++++++------------- 1 file changed, 37 insertions(+), 26 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index ea702ae77f..fa6f1f59c3 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -176,8 +176,6 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) void FixGranularMDR::pre_force(int) { double *radius = atom->radius; - int nlocal = atom->nlocal; - double *Ro = atom->dvector[index_Ro]; double *Vgeo = atom->dvector[index_Vgeo]; double *Velas = atom->dvector[index_Velas]; @@ -196,21 +194,36 @@ void FixGranularMDR::pre_force(int) double *sigmazz = atom->dvector[index_sigmazz]; double *history_setup_flag = atom->dvector[index_history_setup_flag]; - // update the apparent radius of local particles, will forward to ghosts - for (int i = 0; i < nlocal; i++) { + int new_atom; + int nlocal = atom->nlocal; + int ntotal = nlocal + atom->nghost; + for (int i = 0; i < ntotal; i++) { + // initialize new atoms + new_atom = 0; if (history_setup_flag[i] < EPSILON) { Ro[i] = radius[i]; - Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); - Velas[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); - Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0); - psi[i] = 1.0; Acon0[i] = 0.0; Acon1[i] = 0.0; + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + sigmaxx[i] = 0.0; + sigmayy[i] = 0.0; + sigmazz[i] = 0.0; history_setup_flag[i] = 1.0; - continue; + new_atom = 1; } - if (update->setupflag) continue; + // update apparent radius + + // will forward to ghosts + if (i >= nlocal) continue; + + // only update outside of setup (unless a new atom) + if (update->setupflag && (!new_atom)) continue; const double R = radius[i]; const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0); @@ -226,29 +239,27 @@ void FixGranularMDR::pre_force(int) if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR; } - Acon0[i] = Acon1[i]; } - // rezero temporary variables for all atoms, no need to communicate - int ntotal = nlocal + atom->nghost; - for (int i = 0; i < ntotal; i++) { - Vcaps[i] = 0.0; - eps_bar[i] = 0.0; - dRnumerator[i] = 0.0; - dRdenominator[i] = 0.0; - Acon1[i] = 0.0; - Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; - sigmaxx[i] = 0.0; - sigmayy[i] = 0.0; - sigmazz[i] = 0.0; - } - comm_stage = COMM_1; comm->forward_comm(this, 5); if (!update->setupflag) { + // rezero temporary variables for all atoms, no need to communicate + for (int i = 0; i < ntotal; i++) { + Vcaps[i] = 0.0; + eps_bar[i] = 0.0; + dRnumerator[i] = 0.0; + dRdenominator[i] = 0.0; + Acon1[i] = 0.0; + Atot_sum[i] = 0.0; + ddelta_bar[i] = 0.0; + sigmaxx[i] = 0.0; + sigmayy[i] = 0.0; + sigmazz[i] = 0.0; + } + calculate_contact_penalty(); mean_surf_disp(); update_fix_gran_wall(); From 9c7714e40fa3c15499e25ee217f79cabff64e4a9 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 14 Jan 2025 10:52:12 -0500 Subject: [PATCH 52/74] Simplified deltamax definition --- src/GRANULAR/gran_sub_mod_normal.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 457162c871..11a084512e 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -548,14 +548,14 @@ double GranSubModNormalMDR::calculate_forces() // Rigid flat placement scheme double *deltamax_offset = & history[DELTA_MAX]; - double deltamax = *deltamax_offset; double *deltap_offset0 = & history[DELTAP_0]; double *deltap_offset1 = & history[DELTAP_1]; double deltap0 = *deltap_offset0; double deltap1 = *deltap_offset1; - if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; - if (update) deltamax = *deltamax_offset; + if (update && gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; + double deltamax = *deltamax_offset; + for (int contactSide = 0; contactSide < 2; contactSide++) { From 14389cfd2c77e8bb6c3aa9616dc73b87c23f6a7a Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 14 Jan 2025 11:33:55 -0500 Subject: [PATCH 53/74] Reset ddelta_bar even during update->setupflag=true --- src/GRANULAR/fix_granular_mdr.cpp | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index fa6f1f59c3..40397b142d 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -245,28 +245,30 @@ void FixGranularMDR::pre_force(int) comm_stage = COMM_1; comm->forward_comm(this, 5); - if (!update->setupflag) { + // rezero temporary variables for all atoms, no need to communicate - for (int i = 0; i < ntotal; i++) { + for (int i = 0; i < ntotal; i++) { + ddelta_bar[i] = 0.0; + if (!update->setupflag) { Vcaps[i] = 0.0; eps_bar[i] = 0.0; dRnumerator[i] = 0.0; dRdenominator[i] = 0.0; Acon1[i] = 0.0; Atot_sum[i] = 0.0; - ddelta_bar[i] = 0.0; sigmaxx[i] = 0.0; sigmayy[i] = 0.0; sigmazz[i] = 0.0; } - + } + if (!update->setupflag) { calculate_contact_penalty(); mean_surf_disp(); update_fix_gran_wall(); - - comm_stage = COMM_2; - comm->forward_comm(this, 1); } + + comm_stage = COMM_2; + comm->forward_comm(this, 1); } /* ---------------------------------------------------------------------- */ From 853a8efa887b0504f36c5cf5945323c5adde3eb7 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 14 Jan 2025 12:32:20 -0500 Subject: [PATCH 54/74] Remove README_MDR.md --- examples/granular/README_MDR.md | 46 ------------------------------- src/GRANULAR/fix_granular_mdr.cpp | 2 +- 2 files changed, 1 insertion(+), 47 deletions(-) delete mode 100644 examples/granular/README_MDR.md diff --git a/examples/granular/README_MDR.md b/examples/granular/README_MDR.md deleted file mode 100644 index 74083cef47..0000000000 --- a/examples/granular/README_MDR.md +++ /dev/null @@ -1,46 +0,0 @@ -# Building the executable: -------------------------------------------------------------------------------- - -CMAKE may be used to build the executable, below is a short shell script that builds a fresh version of the executable. - - #!/bin/bash - - rm -r build - mkdir build; cd build - cmake ../cmake - PKGS="-D PKG_GRANULAR=on -D PKG_VTK=on -D PKG_SRD=on -D PKG_MPI=on" - cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake $PKGS ../cmake - cmake --build . -- -j 10 - -The GRANULAR package allows DEM simulation in LAMMPS and the VTK package allows creation of VTK files for viewing in paraview. The SRD package is for fluid coupling and the MPI is for parallelization. There are various other ways to build the lammps executable if you are interested: https://docs.lammps.org/Build.html. - - -# Running the code: -------------------------------------------------------------------------------- - -In the sims directory of the code base there is a folder called avicelTableting. Inside there is an input file called in.avicelTableting200. This input file defines a tableting simulation that is composed of die filling, compaction, release, and ejection. The geometry of the simulation is modeled after a real compaction simulator die. The material properties that are set roughly represent Avicel PH102. To run this simulation in serial, navigate inside the avicelTableting folder and run the following command: - - (path to lmp executable) < in.avicelTableting200 - -The simulation consists of 200 particles and takes ~10 minutes to run on a 2021 M1 Max. To generate a new packing with particles of different radii or distribution you can use the matlab script within generatePackings called generateCylinderPacking.m. It allows you to define the cylinder size, number of desired particles, minimum radius, and maximum radius. It will then generate a packing called spheres.data that is saved in the avicelTableting folder. If you change the distribution of the particle packing make sure to update the following items in the input script: - - neighbor - should be ~1.5x greater than the max radius Rmax. - timestep - dt = 0.35*sqrt{m/k} = 0.35*sqrt{(rho*4/3*pi*Rmin^3)/(kappa*Rmin)}. - variable atomRadius - specified value in front of prefactor should match Rmin from generateCylinderPacking.m. - -Once running the program should output three files a dump file and two csv files. The dump file can be used in Ovito for visualization. If you desire vtk files for visualization in Paraview create a folder called post and uncomment the dump command in in.avicelTableting. The generated csv files contain the upper punch displacement force relation and particle stress information. - -Plots of the axial stress and radial stress versus displacement can be generated using the matlab script avicelTabletingPlotStresses.m. The script will work even while the simulation is in the middle of running and is a good way to check on the status of the simulation. - -The other input script in the folder is in.avicelTableting20000 this 20,000 particle simulation is the exact one presented in Zunker et al., 2024 and is most efficiently run in parallel with the following command: - - mpirun --np 4 (path to lmp executable) -in in.avicelTableting20000 - -Anticipate this simulation to take longer to run, on a 2021 M1 Max running in parallel on 4 processors the simulation took 28 hours to complete. - -Also within the sims directory is the MPFEM folder, which contains two small simulations involving the compaction of 14 monodisperse particles and 12 tridisperse particles as described in Zunker et al., 2024. The input files for these simulations can then be run using the following commands: - - (path to lmp executable) < in.triaxial14particles - (path to lmp executable) < in.triaxial12particles - -The outputs of each of these simulations are a dump file and a .csv containing the measured forces in each principal direction. To visualize the measured stresses you can run the Matlab script macro_stresses.m. This will plot stresses for both the LAMMPS results and data from corresponding FEM simulations. The Abaqus 2022 input files for the monodisperse and tridisperse FEM are included in the folder as MPFEM.inp and MPFEM_diff_radii.inp, respectively. For convenience, the principal stress output data for these FEM simulations is already included in the folder as fem.mat and fem_diff_radii.mat. \ No newline at end of file diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 40397b142d..d6a84a7c6b 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -246,7 +246,7 @@ void FixGranularMDR::pre_force(int) comm->forward_comm(this, 5); - // rezero temporary variables for all atoms, no need to communicate + // rezero temporary variables for all atoms, no need to communicate for (int i = 0; i < ntotal; i++) { ddelta_bar[i] = 0.0; if (!update->setupflag) { From b2e35f180841781f692b4c423d18a671e91c3f37 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 14 Jan 2025 13:18:43 -0500 Subject: [PATCH 55/74] Doc spell check --- doc/src/pair_granular.rst | 25 ++++++++++++------------- 1 file changed, 12 insertions(+), 13 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index c5efe2f5f4..5fb063f1c3 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -179,7 +179,7 @@ The model requires the following inputs: 1. *Young's modulus* :math:`E > 0` : The Young's modulus is commonly reported for various powders. - 2. *Poissons ratio* :math:`0 \le \nu \le 0.5` : The Poisson's ratio is commonly + 2. *Poisson's ratio* :math:`0 \le \nu \le 0.5` : The Poisson's ratio is commonly reported for various powders. 3. *Yield stress* :math:`Y \ge 0` : The yield stress is often known for powders @@ -191,12 +191,12 @@ The model requires the following inputs: relation to the more commonly reported critical stress intensity factor :math:`K_{Ic} = \sqrt{2\Delta\gamma E/(1-\nu^2)}`. - 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critical confinment + 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critical confinement ratio is a tunable parameter that determines when the bulk elastic response is triggered. Lower values of :math:`\psi_b` delay the onset of the bulk elastic response. - 6. *Coefficient of restiution* :math:`0 \le e \le 1` : The coefficient of + 6. *Coefficient of restitution* :math:`0 \le e \le 1` : The coefficient of restitution is a tunable parameter that controls damping in the normal direction. .. note:: @@ -229,11 +229,11 @@ begin with an initial radius, however as compaction occurs and plastic deformation is accumulated, a new enlarged apparent radius is defined to ensure that that volume change due to plastic deformation is not lost. This apparent radius is stored as the *atom radius* meaning it is used -for subsequent neighbor list builds and contact dectection checks. The +for subsequent neighbor list builds and contact detection checks. The advantage of this is that multi-neighbor dependent effects such as formation of secondary contacts caused by radial expansion are captured by the *mdr* model. Setting *atom_style sphere 1* ensures that updates to -the particle radius are properly reflected throughout the simulation. +the particle radii are properly reflected throughout the simulation. .. code-block:: LAMMPS @@ -242,7 +242,7 @@ the particle radius are properly reflected throughout the simulation. Newton's third law must be set to *off*. This ensures that the neighbor lists are constructed properly for the topological penalty algorithm used to screen for non-physical contacts occurring through obstructing particles, an issue -prevelant under large deformation conditions. For more information on this +prevalent under large deformation conditions. For more information on this algorithm see :ref:`Zunker et al. `. .. code-block:: LAMMPS @@ -258,7 +258,7 @@ in damping model. The definition of multiple *mdr* models in the *pair_style* is currently not supported. Similarly, the *mdr* model cannot be combined with a different normal -model in the *pair_style*. Phyiscally this means that only one homogenous +model in the *pair_style*. Physically this means that only one homogenous collection of particles governed by a single *mdr* model is allowed. The *mdr* model currently only supports *fix wall/gran/region*, not @@ -279,9 +279,8 @@ adhesive behaviors between particle-particle and particle-wall interactions. In addition to contact forces the *mdr* model also tracks the following quantities for each particle: elastic volume change, the average normal stress components for each particle, and total surface area involved in -contact. In the input script these quantities can be accessed by first -calling *run 0* to initialize the values then through subsequent -*compute* commands. +contact. In the input script, these quantities are initialized by calling +*run 0* and can then be accessed using subsequent *compute* commands. .. code-block:: LAMMPS @@ -1003,20 +1002,20 @@ solids. Proc. R. Soc. Lond. A, 324(1558), 301-313. .. _DMT1975: -**Derjaguin et al, 1975)** Derjaguin, B. V., Muller, V. M., & Toporov, +**(Derjaguin et al, 1975)** Derjaguin, B. V., Muller, V. M., & Toporov, Y. P. (1975). Effect of contact deformations on the adhesion of particles. Journal of Colloid and interface science, 53(2), 314-326. .. _Zunker2024I: -**(Zunker et al, 2024)** Zunker, W., & Kamrin, K. (2024). +**(Zunker and Kamrin, 2024)** Zunker, W., & Kamrin, K. (2024). A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, Part I: Utilizing the method of dimensionality reduction. Journal of the Mechanics and Physics of Solids, 183, 105492. .. _Zunker2024II: -**(Zunker et al, 2024)** Zunker, W., & Kamrin, K. (2024). +**(Zunker and Kamrin, 2024)** Zunker, W., & Kamrin, K. (2024). A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, Part II: Contact under high compaction—modeling a bulk elastic response. Journal of the Mechanics and Physics of Solids, From b7c02d6a03be5e55b7760d2bd14ae6c925f563e3 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 14 Jan 2025 13:49:56 -0700 Subject: [PATCH 56/74] Starting to break down MDR equations --- src/GRANULAR/gran_sub_mod_normal.cpp | 104 +++++++++++++++++---------- src/GRANULAR/gran_sub_mod_normal.h | 2 + 2 files changed, 70 insertions(+), 36 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 11a084512e..859c0d25eb 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -30,12 +30,15 @@ using namespace LAMMPS_NS; using namespace Granular_NS; using namespace MathConst; -static constexpr double PI27SQ = 266.47931882941264802866; // 27*PI**2 +static constexpr double PISQ = MY_PI * MY_PI; +static constexpr double PI27SQ = 27 * PISQ; +static constexpr double PITOFIVETHIRDS = pow(MY_PI, 5.0 / 3.0); +static constexpr double CBRT2 = cbrt(2.0); +static constexpr double CBRTHALFPI = cbrt(MY_PI * 0.5); static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) -static constexpr double FOURTHIRDS = (4.0 / 3.0); // 4/3 -static constexpr double FIVETHIRDS = (5.0 / 3.0); // 5/3 +static constexpr double FOURTHIRDS = 4.0 / 3.0; static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR @@ -459,6 +462,16 @@ void GranSubModNormalMDR::coeffs_to_local() G = E / (2.0 * (1.0 + nu)); // shear modulus kappa = E / (3.0 * (1.0 - 2.0 * nu)); // bulk modulus Eeff = E / (1.0 - pow(nu, 2.0)); // composite plane strain modulus + + // precomputing factors + + Eeffinv = 1.0 / Eeff; + Eeffsq = Eeff * Eeff; + Eeffsqinv = Eeffinv * Eeffinv; + + gammasq = gamma * gamma; + gamma3 = gammasq * gamma; + gamma4 = gammasq * gammasq; } /* ---------------------------------------------------------------------- */ @@ -677,15 +690,19 @@ double GranSubModNormalMDR::calculate_forces() amax = sqrt(deltamax_MDR * R); } else { // plastic contact amax = sqrt((2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2)) + cA / MY_PI); - amaxsq = amax * amax; // TODO later, breaks BFB - A = 4.0 * pY / Eeff * amax; - Ainv = 1.0 / A; // TODO later, breaks BFB + amaxsq = amax * amax; + A = 4.0 * pY * Eeffinv * amax; + Ainv = 1.0 / A; B = 2.0 * amax; const double deltae1Dmax = A * 0.5; // maximum transformed elastic displacement - const double Fmax = Eeff * (A * B * 0.25) * acos(1.0 - 2.0 * deltae1Dmax / A) - (1.0 - 2.0 * deltae1Dmax / A) * sqrt(4.0 * deltae1Dmax / A - 4.0 * pow(deltae1Dmax, 2) / pow(A, 2)); // force caused by full submersion of elliptical indenter to depth of A/2 + double Fmax = Eeff * (A * B * 0.25) * acos(1.0 - 2.0 * deltae1Dmax * Ainv); + + // force caused by full submersion of elliptical indenter to depth of A/2 + Fmax -= (1.0 - 2.0 * deltae1Dmax * Ainv) * sqrt(4.0 * deltae1Dmax * Ainv - 4.0 * pow(deltae1Dmax, 2) * pow(Ainv, 2)); + const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax * (2 * pow(amax, 2) * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(pow(amax, 2) + pow(zR, 2))))); - deltaR /= (MY_PI * pow(amax, 2) * 2 * G * sqrt(pow(amax, 2) + pow(zR, 2))); + deltaR = (Fmax * (2 * amaxsq * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(amaxsq + pow(zR, 2))))); + deltaR /= (MY_PI * amaxsq * 2 * G * sqrt(amaxsq + pow(zR, 2))); deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // transformed elastic displacement // added for rigid flat placement @@ -694,11 +711,20 @@ double GranSubModNormalMDR::calculate_forces() double a_na; double a_fac = 0.99; - (deltae1D >= 0.0) ? a_na = B * sqrt(A - deltae1D) * sqrt(deltae1D) / A : a_na = 0.0; + (deltae1D >= 0.0) ? a_na = B * sqrt(A - deltae1D) * sqrt(deltae1D) * Ainv : a_na = 0.0; double aAdh = *aAdh_offset; if (aAdh > a_fac * amax) aAdh = a_fac * amax; - if ( gamma > 0.0 ) { // adhesive contact + double Ainvsq = Ainv * Ainv; + double Asq = A * A; + double A3 = Asq * A; + double A4 = Asq * Asq; + + double Binv = 1.0 / B; + double Bsq = B * B; + double B4 = Bsq * Bsq; + + if (gamma > 0.0) { // adhesive contact double g_aAdh; if (delta_MDR == deltamax_MDR || a_na >= aAdh) { // case 1: no tensile springs, purely compressive contact @@ -706,24 +732,29 @@ double GranSubModNormalMDR::calculate_forces() F_MDR = 0.0; } else { F_MDR = Eeff * (A * B * 0.25); - F_MDR *= acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2) / pow(A, 2)); + F_MDR *= acos(1.0 - 2.0 * deltae1D * Ainv) - (1.0 - 2.0 * deltae1D * Ainv) * sqrt(4.0 * deltae1D * Ainv - 4.0 * pow(deltae1D, 2) * Ainvsq); } if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); } if (update) *aAdh_offset = a_fac * a_na; } else { - const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma / Eeff); - g_aAdh = A * 0.5 - A / B * sqrt(pow(B, 2.0) * 0.25 - pow(aAdh, 2)); - const double acrit = (-((pow(B, 2) * gamma * MY_PI) / (pow(A, 2) * Eeff)) + (pow(2, THIRD) * pow(B, 4) * pow(gamma, 2) * pow(MY_PI, FIVETHIRDS)) / - (pow(A, 2) * pow(Eeff, 2) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - - 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / pow(Eeff, 2), THIRD)) + (pow(MY_PI * 0.5, THIRD) * pow((27 * pow(A, 4) * pow(B, 4) * gamma) / Eeff - - (2 * pow(B, 6) * pow(gamma, 3) * pow(MY_PI, 2)) / pow(Eeff, 3) + (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * pow(Eeff, 2) * pow(gamma, 2) - 4 * pow(A, 4) * pow(B, 10) * pow(gamma, 4) * pow(MY_PI, 2))) / - pow(Eeff, 2), THIRD)) / pow(A, 2)) / 6; + const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma * Eeffinv); + g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); + + double tmp = 27 * A4 * B4 * gamma * Eeffinv; + tmp -= 2 * pow(B, 6) * gamma3 * PISQ * pow(Eeffinv, 3); + tmp += (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * Eeffsq * gammasq - 4 * A4 * pow(B, 10) * gamma4 * PISQ)) * Eeffsqinv; + tmp = cbrt(tmp); + + double acrit = -Bsq * gamma * MY_PI * Ainvsq * Eeffinv; + acrit += CBRT2 * B4 * gammasq * PITOFIVETHIRDS / (Asq * Eeffsq * tmp); + acrit += CBRTHALFPI * tmp * Ainvsq; + acrit /= 6; if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 const double deltaeAdh = g_aAdh; - const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2) / pow(A, 2))); + const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh * Ainv) - (1.0 - 2.0 * deltaeAdh * Ainv) * 2.0 * sqrt(deltaeAdh * Ainv - pow(deltaeAdh, 2) * Ainvsq)); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); @@ -734,29 +765,30 @@ double GranSubModNormalMDR::calculate_forces() } else { // newton-raphson to find aAdh double aAdh_tmp = aAdh; - double fa; - double fa2; - double dfda; + double fa, fa2, fa_tmp, dfda; for (int lv1 = 0; lv1 < MDR_MAX_IT; ++lv1) { - fa = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh_tmp, 2))); + fa_tmp = deltae1D - A * 0.5 - A * sqrt(Bsq * 0.25 - pow(aAdh_tmp, 2)) * Binv; + fa = fa_tmp + sqrt(MY_2PI * aAdh_tmp * gamma * Eeffinv); if (abs(fa) < MDR_EPSILON1) { break; } - dfda = -((aAdh_tmp * A) / (B * sqrt(-pow(aAdh_tmp, 2) + pow(B, 2) * 0.25))) + (gamma * sqrt(MY_PI * 0.5)) / (Eeff * sqrt((aAdh_tmp * gamma) / Eeff)); + dfda = -aAdh_tmp * A / (B * sqrt(-pow(aAdh_tmp, 2) + Bsq * 0.25)); + dfda += gamma * sqrt(MY_PI * 0.5) / sqrt(aAdh_tmp * gamma * Eeff); aAdh_tmp = aAdh_tmp - fa / dfda; - fa2 = deltae1D + sqrt(2.0 * MY_PI * aAdh_tmp * gamma / Eeff) - (A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh_tmp, 2))); + fa2 = fa_tmp + sqrt(MY_2PI * aAdh_tmp * gamma * Eeffinv); if (abs(fa - fa2) < MDR_EPSILON2) { break; } - if (lv1 == MDR_MAX_IT - 1){ + if (lv1 == MDR_MAX_IT - 1) { aAdh_tmp = 0.0; } } aAdh = aAdh_tmp; - g_aAdh = A * 0.5 - A / B * sqrt(pow(B, 2) * 0.25 - pow(aAdh, 2)); + g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); const double deltaeAdh = g_aAdh; - const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh / A) - (1.0 - 2.0 * deltaeAdh / A) * sqrt(4.0 * deltaeAdh / A - 4.0 * pow(deltaeAdh, 2) / pow(A, 2))); + double F_na = acos(1.0 - 2.0 * deltaeAdh * Ainv) - (1.0 - 2.0 * deltaeAdh * Ainv) * 2.0 * sqrt(deltaeAdh * Ainv - pow(deltaeAdh, 2) * Ainvsq); + F_na *= 0.25 * Eeff * A * B; const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); @@ -766,7 +798,7 @@ double GranSubModNormalMDR::calculate_forces() } } else { // non-adhesive contact if (update) *aAdh_offset = a_na; - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltae1D / A) - (1.0 - 2.0 * deltae1D / A) * sqrt(4.0 * deltae1D / A - 4.0 * pow(deltae1D, 2) / pow(A, 2))); + (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltae1D * Ainv) - (1.0 - 2.0 * deltae1D * Ainv) * 2.0 * sqrt(deltae1D * Ainv - pow(deltae1D, 2) * Ainvsq)); if (std::isnan(F_MDR)) { error->one(FLERR, "F_MDR is NaN, non-adhesive case"); } @@ -779,7 +811,7 @@ double GranSubModNormalMDR::calculate_forces() // area related calculations double Ac; - (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * ((2.0 * delta * R - pow(delta, 2)) + cA / MY_PI); + (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * (2.0 * delta * R - pow(delta, 2)) + cA; if (Ac < 0.0) Ac = 0.0; if (update) { Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); @@ -844,17 +876,17 @@ double GranSubModNormalMDR::calculate_forces() // calculate damping force if (F > 0.0) { - double Eeff; + double Eeff2; double Reff; if (gm->contact_type == PAIR) { - Eeff = E / (2.0 * (1.0 - pow(nu, 2))); + Eeff2 = E / (2.0 * (1.0 - pow(nu, 2))); Reff = pow((1 / gm->radi + 1 / gm->radj), -1); } else { - Eeff = E / (1.0 - pow(nu, 2)); + Eeff2 = E / (1.0 - pow(nu, 2)); Reff = gm->radi; } - const double kn = Eeff * Reff; - const double beta = -log(CoR) / sqrt(pow(log(CoR), 2) + MY_PI * MY_PI); + const double kn = Eeff2 * Reff; + const double beta = -log(CoR) / sqrt(pow(log(CoR), 2) + PISQ); const double damp_prefactor = beta * sqrt(gm->meff * kn); const double F_DAMP = -damp_prefactor * gm->vnnr; diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 7e9aed5d0f..fdc00be0ba 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -147,6 +147,8 @@ namespace Granular_NS { protected: double G, kappa, Eeff; // derived coeffs + double Eeffsq, Eeffinv, Eeffsqinv; + double gammasq, gamma3, gamma4; int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; From 4611b84b6fed8c10543f678a8c10fd071203ad19 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Tue, 14 Jan 2025 16:20:37 -0500 Subject: [PATCH 57/74] Filled in mdr cite command --- src/GRANULAR/gran_sub_mod_normal.cpp | 33 +++++++++++++++++++++------- 1 file changed, 25 insertions(+), 8 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 859c0d25eb..06e24a65e2 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -46,14 +46,31 @@ static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphso static constexpr double MDR_OVERLAP_LIMIT = 0.75; // Maximum contact overlap for MDR static const char cite_mdr[] = - "MDR contact model command: \n\n" - "@Article\n" - " author = \n" - " title = \n" - " journal = ,\n" - " year = ,\n" - " volume = ,\n" - " pages = \n" + "MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289\n\n" + "@Article{zunker2024mechanicallyI,\n" + " author = {Zunker, William and Kamrin, Ken},\n" + " title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,\n" + " Part I: Utilizing the method of dimensionality reduction},\n" + " journal = {Journal of the Mechanics and Physics of Solids},\n" + " year = {2024},\n" + " volume = {183},\n" + " pages = {105492},\n" + "}\n\n" + "@Article{zunker2024mechanicallyII,\n" + " author = {Zunker, William and Kamrin, Ken},\n" + " title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,\n" + " Part II: Contact under high compaction—modeling a bulk elastic response},\n" + " journal = {Journal of the Mechanics and Physics of Solids},\n" + " year = {2024},\n" + " volume = {183},\n" + " pages = {105493},\n" + "}\n\n" + "@Article{zunker2025experimentally,\n" + " author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken},\n" + " title = {Experimentally validated DEM for large deformation powder compaction:\n" + " mechanically-derived contact model and screening of non-physical contacts},\n" + " year = {2025},\n" + " journal = {engrXiv},\n" "}\n\n"; /* ---------------------------------------------------------------------- From 028367804ee980e48520de0663a3924154a55b81 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 14 Jan 2025 16:08:29 -0700 Subject: [PATCH 58/74] Finshed condensing equations --- src/GRANULAR/gran_sub_mod_normal.cpp | 178 +++++++++++++++++---------- src/GRANULAR/gran_sub_mod_normal.h | 2 + 2 files changed, 117 insertions(+), 63 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 06e24a65e2..6cd669ff4b 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -31,14 +31,16 @@ using namespace Granular_NS; using namespace MathConst; static constexpr double PISQ = MY_PI * MY_PI; +static constexpr double PIINV = 1.0 / MY_PI; static constexpr double PI27SQ = 27 * PISQ; static constexpr double PITOFIVETHIRDS = pow(MY_PI, 5.0 / 3.0); static constexpr double CBRT2 = cbrt(2.0); +static constexpr double SQRTHALFPI = sqrt(MY_PI * 0.5); static constexpr double CBRTHALFPI = cbrt(MY_PI * 0.5); +static constexpr double FOURTHIRDS = 4.0 / 3.0; static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) -static constexpr double FOURTHIRDS = 4.0 / 3.0; static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR @@ -593,10 +595,11 @@ double GranSubModNormalMDR::calculate_forces() double *deltamax_MDR_offset, *Yflag_offset, *deltaY_offset, *cA_offset, *aAdh_offset; double *Ac_offset, *eps_bar_offset, *penalty_offset, *deltap_offset; - if (gm->contact_type == PAIR) { // displacement partitioning only necessary for particle-particle contact + if (gm->contact_type == PAIR) { + // displacement partitioning only necessary for particle-particle contact - // itag and jtag are persistent even after neighbor list builds, comparison based on tags helps match - // contact history variables consistently across steps for particle pair. + // itag and jtag persist after neighbor list builds, use tags to compare to match + // contact history variables consistently across steps for particle pair. if ((contactSide == 0 && itag_true > jtag_true) || (contactSide != 0 && itag_true < jtag_true)) { gm->i = i_true; gm->j = j_true; @@ -611,12 +614,18 @@ double GranSubModNormalMDR::calculate_forces() // determine the two maximum experienced geometric overlaps on either side of rigid flat double delta_geo, delta_geo_alt; - double delta_geoOpt1 = deltamax * (deltamax - 2.0 * gm->radj) / (2.0 * (deltamax - gm->radi - gm->radj)); - double delta_geoOpt2 = deltamax * (deltamax - 2.0 * gm->radi) / (2.0 * (deltamax - gm->radi - gm->radj)); - (gm->radi < gm->radj) ? delta_geo = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); - (gm->radi > gm->radj) ? delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2) : delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + double denom = 1.0 / (2.0 * (deltamax - gm->radi - gm->radj)); + double delta_geoOpt1 = deltamax * (deltamax - 2.0 * gm->radj) * denom; + double delta_geoOpt2 = deltamax * (deltamax - 2.0 * gm->radi) * denom; + if (gm->radi < gm->radj) { + delta_geo = MAX(delta_geoOpt1, delta_geoOpt2); + delta_geo_alt = MIN(delta_geoOpt1,delta_geoOpt2); + } else { + delta_geo = MIN(delta_geoOpt1, delta_geoOpt2); + delta_geo_alt = MAX(delta_geoOpt1, delta_geoOpt2); + } - // cap displacement if it exceeds the overlap limit and parition the remaining to the other side + // cap displacement if exceeds the overlap limit, parition the remaining to the other side if (delta_geo / gm->radi > MDR_OVERLAP_LIMIT) { delta_geo = gm->radi * MDR_OVERLAP_LIMIT; } else if (delta_geo_alt / gm->radj > MDR_OVERLAP_LIMIT) { @@ -626,9 +635,9 @@ double GranSubModNormalMDR::calculate_forces() // determine final delta used for subsequent calculations double deltap = deltap0 + deltap1; if (contactSide == 0) { - delta = delta_geo + (deltap0 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); + delta = delta_geo + (deltap0 - delta_geo) * (gm->delta - deltamax) / (deltap - deltamax); } else { - delta = delta_geo + (deltap1 - delta_geo) / (deltap - deltamax) * (gm->delta - deltamax); + delta = delta_geo + (deltap1 - delta_geo) * (gm->delta - deltamax) / (deltap - deltamax); } } else if (gm->contact_type != PAIR && contactSide != 0) { // contact with particle-wall requires only one evaluation @@ -665,22 +674,28 @@ double GranSubModNormalMDR::calculate_forces() if (update) *deltao_offset = deltao; double ddelta_MDR, ddelta_BULK; - if (psi[i] < psi_b) { // if true, bulk response has triggered, split displacement increment between the MDR and BULK components + if (psi[i] < psi_b) { + // bulk response triggered, split displacement increment between MDR and BULK components ddelta_MDR = MIN(ddelta - ddelta_bar[i], delta - *delta_MDR_offset); ddelta_BULK = ddelta_bar[i]; - } else { // if false, no bulk response, full displacement increment goes to the MDR component + } else { + // no bulk response, full displacement increment goes to the MDR component ddelta_BULK = 0.0; ddelta_MDR = ddelta; } - const double delta_MDR = *delta_MDR_offset + ddelta_MDR; // MDR displacement - if (update) *delta_MDR_offset = delta_MDR; // update old MDR displacement - const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); // bulk displacement - if (update) *delta_BULK_offset = delta_BULK; // update old bulk displacement + + // calculate and update MDR/BULK displacements + const double delta_MDR = *delta_MDR_offset + ddelta_MDR; + if (update) *delta_MDR_offset = delta_MDR; + const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); + if (update) *delta_BULK_offset = delta_BULK; if (update && delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; - const double pY = Y * (1.75 * exp(-4.4 * deltamax_MDR / R) + 1.0); // Set value of average pressure along yield surface + // average pressure along yield surface + const double pY = Y * (1.75 * exp(-4.4 * deltamax_MDR / R) + 1.0); + if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); if (update && phertz > pY) { @@ -699,28 +714,36 @@ double GranSubModNormalMDR::calculate_forces() double amax, amaxsq; // maximum experienced contact radius const double cA = *cA_offset; // contact area intercept - if (*Yflag_offset == 0.0) { // elastic contact + if (*Yflag_offset == 0.0) { + // elastic contact A = 4.0 * R; Ainv = 1.0 / A; B = 2.0 * R; deltae1D = delta_MDR; amax = sqrt(deltamax_MDR * R); - } else { // plastic contact - amax = sqrt((2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2)) + cA / MY_PI); + } else { + // plastic contact + amax = sqrt(2.0 * deltamax_MDR * R - pow(deltamax_MDR, 2) + cA * PIINV); amaxsq = amax * amax; A = 4.0 * pY * Eeffinv * amax; Ainv = 1.0 / A; B = 2.0 * amax; - const double deltae1Dmax = A * 0.5; // maximum transformed elastic displacement - double Fmax = Eeff * (A * B * 0.25) * acos(1.0 - 2.0 * deltae1Dmax * Ainv); + + // maximum transformed elastic displacement + const double deltae1Dmax = A * 0.5; // force caused by full submersion of elliptical indenter to depth of A/2 - Fmax -= (1.0 - 2.0 * deltae1Dmax * Ainv) * sqrt(4.0 * deltae1Dmax * Ainv - 4.0 * pow(deltae1Dmax, 2) * pow(Ainv, 2)); + double Fmax = Eeff * (A * B * 0.25) * acos(1 - 2 * deltae1Dmax * Ainv); + Fmax -= (2 - 4 * deltae1Dmax * Ainv) * sqrt(deltae1Dmax * Ainv - pow(deltae1Dmax * Ainv, 2)); - const double zR = R - (deltamax_MDR - deltae1Dmax); // depth of particle center - deltaR = (Fmax * (2 * amaxsq * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(amaxsq + pow(zR, 2))))); - deltaR /= (MY_PI * amaxsq * 2 * G * sqrt(amaxsq + pow(zR, 2))); - deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // transformed elastic displacement + // depth of particle center + const double zR = R - (deltamax_MDR - deltae1Dmax); + + deltaR = 2 * amaxsq * (-1 + nu) - (-1 + 2 * nu) * zR * (-zR + sqrt(amaxsq + pow(zR, 2))); + deltaR *= Fmax / (MY_2PI * amaxsq * G * sqrt(amaxsq + pow(zR, 2))); + + // transformed elastic displacement + deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // added for rigid flat placement if (update) *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); @@ -741,27 +764,45 @@ double GranSubModNormalMDR::calculate_forces() double Bsq = B * B; double B4 = Bsq * Bsq; - if (gamma > 0.0) { // adhesive contact + if (gamma <= 0.0) { + // non-adhesive contact + + if (deltae1D <= 0.0) { + F_MDR = 0.0; + } else { + F_MDR = calculate_nonadhesive_mdr_force(deltae1D, Ainv, Eeff, A, B); + } + + if (std::isnan(F_MDR)) { + error->one(FLERR, "F_MDR is NaN, non-adhesive case"); + } + + if (update) *aAdh_offset = a_na; + } else { + // adhesive contact double g_aAdh; - if (delta_MDR == deltamax_MDR || a_na >= aAdh) { // case 1: no tensile springs, purely compressive contact + if (delta_MDR == deltamax_MDR || a_na >= aAdh) { + // case 1: no tensile springs, purely compressive contact + if (deltae1D <= 0.0) { F_MDR = 0.0; } else { - F_MDR = Eeff * (A * B * 0.25); - F_MDR *= acos(1.0 - 2.0 * deltae1D * Ainv) - (1.0 - 2.0 * deltae1D * Ainv) * sqrt(4.0 * deltae1D * Ainv - 4.0 * pow(deltae1D, 2) * Ainvsq); + F_MDR = calculate_nonadhesive_mdr_force(deltae1D, Ainv, Eeff, A, B); } - if (std::isnan(F_MDR)) { + + if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); - } + if (update) *aAdh_offset = a_fac * a_na; } else { - const double lmax = sqrt(2.0 * MY_PI * aAdh * gamma * Eeffinv); + // case 2+3, tensile springs + const double lmax = sqrt(MY_2PI * aAdh * gamma * Eeffinv); g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); double tmp = 27 * A4 * B4 * gamma * Eeffinv; tmp -= 2 * pow(B, 6) * gamma3 * PISQ * pow(Eeffinv, 3); - tmp += (3 * sqrt(3) * sqrt(27 * pow(A, 8) * pow(B, 8) * Eeffsq * gammasq - 4 * A4 * pow(B, 10) * gamma4 * PISQ)) * Eeffsqinv; + tmp += sqrt(27) * Asq * B4 * sqrt(27 * A4 * Eeffsq * gammasq - 4 * Bsq * gamma4 * PISQ) * Eeffsqinv; tmp = cbrt(tmp); double acrit = -Bsq * gamma * MY_PI * Ainvsq * Eeffinv; @@ -769,14 +810,18 @@ double GranSubModNormalMDR::calculate_forces() acrit += CBRTHALFPI * tmp * Ainvsq; acrit /= 6; - if ( (deltae1D + lmax - g_aAdh) >= 0.0) { // case 2: tensile springs, but not exceeding critical length --> deltae + lmax - g(aAdhes) >= 0 + if ((deltae1D + lmax - g_aAdh) >= 0.0) { + // case 2: tensile springs do not exceed critical length --> deltae + lmax - g(aAdhes) >= 0 const double deltaeAdh = g_aAdh; - const double F_na = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltaeAdh * Ainv) - (1.0 - 2.0 * deltaeAdh * Ainv) * 2.0 * sqrt(deltaeAdh * Ainv - pow(deltaeAdh, 2) * Ainvsq)); + const double F_na = calculate_nonadhesive_mdr_force(deltaeAdh, Ainv, Eeff, A, B); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; - if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); - } else { // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 - if ( aAdh < acrit ) { + if (std::isnan(F_MDR)) + error->one(FLERR, "F_MDR is NaN, case 2: tensile springs, but not exceeding critical length"); + } else { + // case 3: tensile springs exceed critical length --> deltae + lmax - g(aAdhes) = 0 + + if (aAdh < acrit) { aAdh = 0.0; F_MDR = 0.0; } else { @@ -790,7 +835,7 @@ double GranSubModNormalMDR::calculate_forces() break; } dfda = -aAdh_tmp * A / (B * sqrt(-pow(aAdh_tmp, 2) + Bsq * 0.25)); - dfda += gamma * sqrt(MY_PI * 0.5) / sqrt(aAdh_tmp * gamma * Eeff); + dfda += gamma * SQRTHALFPI / sqrt(aAdh_tmp * gamma * Eeff); aAdh_tmp = aAdh_tmp - fa / dfda; fa2 = fa_tmp + sqrt(MY_2PI * aAdh_tmp * gamma * Eeffinv); if (abs(fa - fa2) < MDR_EPSILON2) { @@ -804,21 +849,15 @@ double GranSubModNormalMDR::calculate_forces() g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); const double deltaeAdh = g_aAdh; - double F_na = acos(1.0 - 2.0 * deltaeAdh * Ainv) - (1.0 - 2.0 * deltaeAdh * Ainv) * 2.0 * sqrt(deltaeAdh * Ainv - pow(deltaeAdh, 2) * Ainvsq); - F_na *= 0.25 * Eeff * A * B; + const double F_na = calculate_nonadhesive_mdr_force(deltaeAdh, Ainv, Eeff, A, B); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; F_MDR = F_na + F_Adhes; - if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); + if (std::isnan(F_MDR)) + error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); } if (update) *aAdh_offset = aAdh; } } - } else { // non-adhesive contact - if (update) *aAdh_offset = a_na; - (deltae1D <= 0.0) ? F_MDR = 0.0 : F_MDR = Eeff * (A * B * 0.25) * (acos(1.0 - 2.0 * deltae1D * Ainv) - (1.0 - 2.0 * deltae1D * Ainv) * 2.0 * sqrt(deltae1D * Ainv - pow(deltae1D, 2) * Ainvsq)); - if (std::isnan(F_MDR)) { - error->one(FLERR, "F_MDR is NaN, non-adhesive case"); - } } // contact penalty scheme @@ -831,7 +870,7 @@ double GranSubModNormalMDR::calculate_forces() (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * (2.0 * delta * R - pow(delta, 2)) + cA; if (Ac < 0.0) Ac = 0.0; if (update) { - Atot_sum[i] += wij * (Ac - 2.0 * MY_PI * R * (deltamax_MDR + delta_BULK)); + Atot_sum[i] += wij * (Ac - MY_2PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; } @@ -847,7 +886,7 @@ double GranSubModNormalMDR::calculate_forces() *Ac_offset = wij * Ac; // radius update scheme quantity calculation - Vcaps[i] += (MY_PI * THIRD) * pow(delta, 2) * (3.0 * R - delta); + Vcaps[i] += MY_PI * THIRD * pow(delta, 2) * (3.0 * R - delta); } const double Fntmp = wij * (F_MDR + F_BULK); @@ -857,21 +896,22 @@ double GranSubModNormalMDR::calculate_forces() const double bx = -(Ro - deltao) * gm->nx[0]; const double by = -(Ro - deltao) * gm->nx[1]; const double bz = -(Ro - deltao) * gm->nx[2]; - const double eps_bar_contact = (1.0 / (3 * kappa * Velas[i])) * (fx * bx + fy * by + fz * bz); + const double eps_bar_contact = (fx * bx + fy * by + fz * bz) / (3 * kappa * Velas[i]); if (update) eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0) { - const double Vo = (4.0 * THIRD) * MY_PI * pow(Ro, 3); - dRnumerator[i] += -Vo * (eps_bar_contact - *eps_bar_offset) - wij * MY_PI * ddeltao * (2.0 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); + const double Vo = FOURTHIRDS * MY_PI * pow(Ro, 3); + dRnumerator[i] -= Vo * (eps_bar_contact - *eps_bar_offset); + dRnumerator[i] -= wij * MY_PI * ddeltao * (2 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } if (update) { *eps_bar_offset = eps_bar_contact; - sigmaxx[i] += (1.0 / Velas[i]) * (fx * bx); - sigmayy[i] += (1.0 / Velas[i]) * (fy * by); - sigmazz[i] += (1.0 / Velas[i]) * (fz * bz); + sigmaxx[i] += fx * bx / Velas[i]; + sigmayy[i] += fy * by / Velas[i]; + sigmazz[i] += fz * bz / Velas[i]; } } @@ -894,15 +934,15 @@ double GranSubModNormalMDR::calculate_forces() // calculate damping force if (F > 0.0) { double Eeff2; - double Reff; + double Reff2; if (gm->contact_type == PAIR) { Eeff2 = E / (2.0 * (1.0 - pow(nu, 2))); - Reff = pow((1 / gm->radi + 1 / gm->radj), -1); + Reff2 = 1.0 / ((1.0 / gm->radi + 1.0 / gm->radj)); } else { Eeff2 = E / (1.0 - pow(nu, 2)); - Reff = gm->radi; + Reff2 = gm->radi; } - const double kn = Eeff2 * Reff; + const double kn = Eeff2 * Reff2; const double beta = -log(CoR) / sqrt(pow(log(CoR), 2) + PISQ); const double damp_prefactor = beta * sqrt(gm->meff * kn); const double F_DAMP = -damp_prefactor * gm->vnnr; @@ -912,3 +952,15 @@ double GranSubModNormalMDR::calculate_forces() return F; } + + +/* ---------------------------------------------------------------------- */ + +double GranSubModNormalMDR::calculate_nonadhesive_mdr_force(double delta, double Ainv, double Eeff, double A, double B) +{ + double F_na = acos(1.0 - 2.0 * delta * Ainv); + F_na -= (2 - 4 * delta * Ainv) * sqrt(delta * Ainv - pow(delta * Ainv, 2)); + F_na *= 0.25 * Eeff * A * B; + + return F_na; +} diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index fdc00be0ba..1dfcdb4b44 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -156,6 +156,8 @@ namespace Granular_NS { int fix_mdr_flag; char *id_fix; + + inline double calculate_nonadhesive_mdr_force(double, double, double, double, double); }; } // namespace Granular_NS From a5e3e755c21abac5774952fe25dadcd392ff05ca Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 15 Jan 2025 11:33:02 -0700 Subject: [PATCH 59/74] Adding safety checks for some variables --- src/GRANULAR/gran_sub_mod_normal.cpp | 18 ++++++++++++++++-- src/GRANULAR/gran_sub_mod_normal.h | 1 + 2 files changed, 17 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 6cd669ff4b..1e8add2e12 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -45,6 +45,7 @@ static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/ static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON3 = 1e-20; // For precision checks static constexpr double MDR_OVERLAP_LIMIT = 0.75; // Maximum contact overlap for MDR static const char cite_mdr[] = @@ -599,7 +600,7 @@ double GranSubModNormalMDR::calculate_forces() // displacement partitioning only necessary for particle-particle contact // itag and jtag persist after neighbor list builds, use tags to compare to match - // contact history variables consistently across steps for particle pair. + // contact history variables consistently across steps for a particle pair. if ((contactSide == 0 && itag_true > jtag_true) || (contactSide != 0 && itag_true < jtag_true)) { gm->i = i_true; gm->j = j_true; @@ -799,6 +800,7 @@ double GranSubModNormalMDR::calculate_forces() // case 2+3, tensile springs const double lmax = sqrt(MY_2PI * aAdh * gamma * Eeffinv); g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); + g_aAdh = round_up_negative_epsilon(g_aAdh); double tmp = 27 * A4 * B4 * gamma * Eeffinv; tmp -= 2 * pow(B, 6) * gamma3 * PISQ * pow(Eeffinv, 3); @@ -848,6 +850,8 @@ double GranSubModNormalMDR::calculate_forces() aAdh = aAdh_tmp; g_aAdh = A * 0.5 - A * Binv * sqrt(Bsq * 0.25 - pow(aAdh, 2)); + g_aAdh = round_up_negative_epsilon(g_aAdh); + const double deltaeAdh = g_aAdh; const double F_na = calculate_nonadhesive_mdr_force(deltaeAdh, Ainv, Eeff, A, B); const double F_Adhes = 2.0 * Eeff * (deltae1D - deltaeAdh) * aAdh; @@ -882,7 +886,7 @@ double GranSubModNormalMDR::calculate_forces() (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; if (update) { - // mean surface dipslacement calculation + // mean surface displacement calculation *Ac_offset = wij * Ac; // radius update scheme quantity calculation @@ -964,3 +968,13 @@ double GranSubModNormalMDR::calculate_nonadhesive_mdr_force(double delta, double return F_na; } + +/* ---------------------------------------------------------------------- + round values within (-EPSILON,0.0) due to machine precision errors to zero +------------------------------------------------------------------------- */ + +double GranSubModNormalMDR::round_up_negative_epsilon(double value) +{ + if (value < 0.0 && value > -MDR_EPSILON3) value = 0.0; + return value; +} diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 1dfcdb4b44..ea9d507df7 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -158,6 +158,7 @@ namespace Granular_NS { char *id_fix; inline double calculate_nonadhesive_mdr_force(double, double, double, double, double); + inline double round_up_negative_epsilon(double); }; } // namespace Granular_NS From 50f932ba9e54713fae55efc9cd7861c0f2ca2c39 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 15 Jan 2025 13:06:10 -0700 Subject: [PATCH 60/74] Updating const expressions --- src/GRANULAR/gran_sub_mod_normal.cpp | 35 ++++++++++++++-------------- 1 file changed, 18 insertions(+), 17 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 1e8add2e12..769863c49f 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -30,23 +30,24 @@ using namespace LAMMPS_NS; using namespace Granular_NS; using namespace MathConst; -static constexpr double PISQ = MY_PI * MY_PI; -static constexpr double PIINV = 1.0 / MY_PI; -static constexpr double PI27SQ = 27 * PISQ; -static constexpr double PITOFIVETHIRDS = pow(MY_PI, 5.0 / 3.0); -static constexpr double CBRT2 = cbrt(2.0); -static constexpr double SQRTHALFPI = sqrt(MY_PI * 0.5); -static constexpr double CBRTHALFPI = cbrt(MY_PI * 0.5); -static constexpr double FOURTHIRDS = 4.0 / 3.0; -static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) -static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) -static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) -static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) -static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR -static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR -static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphson for MDR -static constexpr double MDR_EPSILON3 = 1e-20; // For precision checks -static constexpr double MDR_OVERLAP_LIMIT = 0.75; // Maximum contact overlap for MDR +static constexpr double PISQ = 9.8696044010893579923; // PI^2 +static constexpr double PIINV = 0.318309886183790691216; // 1/PI +static constexpr double PI27SQ = 266.479318829412648029; // 27*PI^2 +static constexpr double PITOFIVETHIRDS = 6.73880859569814116838; // PI^(5/3) +static constexpr double CBRT2 = 1.25992104989487319067; // cbrt(2) +static constexpr double SQRTHALFPI = 1.25331413731550012081; // sqrt(PI/2) +static constexpr double CBRTHALFPI = 1.16244735150962652526; // cbrt(PI/2) +static constexpr double FOURTHIRDS = 1.33333333333333333333; // 4/3 +static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) +static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) +static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) +static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) + +static constexpr int MDR_MAX_IT = 100; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON1 = 1e-10; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON2 = 1e-16; // Newton-Raphson for MDR +static constexpr double MDR_EPSILON3 = 1e-20; // For precision checks +static constexpr double MDR_OVERLAP_LIMIT = 0.75; // Maximum contact overlap for MDR static const char cite_mdr[] = "MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289\n\n" From 0f462a60fff8c4923ae4d69d9a55e805efa726b0 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 15 Jan 2025 14:40:08 -0700 Subject: [PATCH 61/74] sign error, better variable name --- src/GRANULAR/gran_sub_mod_normal.cpp | 36 ++++++++++++++-------------- 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 769863c49f..047d0ccc35 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -578,7 +578,7 @@ double GranSubModNormalMDR::calculate_forces() double delta = gm->delta; // apparent overlap double *history = & gm->history[history_index]; // load in all history variables - int update = gm->history_update; + int history_update = gm->history_update; // Rigid flat placement scheme double *deltamax_offset = & history[DELTA_MAX]; @@ -587,7 +587,7 @@ double GranSubModNormalMDR::calculate_forces() double deltap0 = *deltap_offset0; double deltap1 = *deltap_offset1; - if (update && gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; + if (history_update && gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; double deltamax = *deltamax_offset; @@ -669,11 +669,11 @@ double GranSubModNormalMDR::calculate_forces() // kinematics const double ddelta = delta - *delta_offset; - if (update) *delta_offset = delta; + if (history_update) *delta_offset = delta; const double deltao = delta - (R - Ro); const double ddeltao = deltao - *deltao_offset; - if (update) *deltao_offset = deltao; + if (history_update) *deltao_offset = deltao; double ddelta_MDR, ddelta_BULK; if (psi[i] < psi_b) { @@ -688,11 +688,11 @@ double GranSubModNormalMDR::calculate_forces() // calculate and update MDR/BULK displacements const double delta_MDR = *delta_MDR_offset + ddelta_MDR; - if (update) *delta_MDR_offset = delta_MDR; + if (history_update) *delta_MDR_offset = delta_MDR; const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); - if (update) *delta_BULK_offset = delta_BULK; + if (history_update) *delta_BULK_offset = delta_BULK; - if (update && delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; + if (history_update && delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; // average pressure along yield surface @@ -700,7 +700,7 @@ double GranSubModNormalMDR::calculate_forces() if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); - if (update && phertz > pY) { + if (history_update && phertz > pY) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; *cA_offset = MY_PI * (pow(*deltaY_offset, 2) - *deltaY_offset * R); @@ -748,7 +748,7 @@ double GranSubModNormalMDR::calculate_forces() deltae1D = (delta_MDR - deltamax_MDR + deltae1Dmax + deltaR) / (1 + deltaR / deltae1Dmax); // added for rigid flat placement - if (update) *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); + if (history_update) *deltap_offset = deltamax_MDR - (deltae1Dmax + deltaR); } double a_na; @@ -779,7 +779,7 @@ double GranSubModNormalMDR::calculate_forces() error->one(FLERR, "F_MDR is NaN, non-adhesive case"); } - if (update) *aAdh_offset = a_na; + if (history_update) *aAdh_offset = a_na; } else { // adhesive contact double g_aAdh; @@ -796,7 +796,7 @@ double GranSubModNormalMDR::calculate_forces() if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 1: no tensile springs"); - if (update) *aAdh_offset = a_fac * a_na; + if (history_update) *aAdh_offset = a_fac * a_na; } else { // case 2+3, tensile springs const double lmax = sqrt(MY_2PI * aAdh * gamma * Eeffinv); @@ -832,7 +832,7 @@ double GranSubModNormalMDR::calculate_forces() double aAdh_tmp = aAdh; double fa, fa2, fa_tmp, dfda; for (int lv1 = 0; lv1 < MDR_MAX_IT; ++lv1) { - fa_tmp = deltae1D - A * 0.5 - A * sqrt(Bsq * 0.25 - pow(aAdh_tmp, 2)) * Binv; + fa_tmp = deltae1D - A * 0.5 + A * sqrt(Bsq * 0.25 - pow(aAdh_tmp, 2)) * Binv; fa = fa_tmp + sqrt(MY_2PI * aAdh_tmp * gamma * Eeffinv); if (abs(fa) < MDR_EPSILON1) { break; @@ -860,7 +860,7 @@ double GranSubModNormalMDR::calculate_forces() if (std::isnan(F_MDR)) error->one(FLERR, "F_MDR is NaN, case 3: tensile springs exceed critical length"); } - if (update) *aAdh_offset = aAdh; + if (history_update) *aAdh_offset = aAdh; } } } @@ -874,7 +874,7 @@ double GranSubModNormalMDR::calculate_forces() double Ac; (*Yflag_offset == 0.0) ? Ac = MY_PI * delta * R : Ac = MY_PI * (2.0 * delta * R - pow(delta, 2)) + cA; if (Ac < 0.0) Ac = 0.0; - if (update) { + if (history_update) { Atot_sum[i] += wij * (Ac - MY_2PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; } @@ -886,7 +886,7 @@ double GranSubModNormalMDR::calculate_forces() // total force calculation (contactSide == 0) ? F0 = F_MDR + F_BULK : F1 = F_MDR + F_BULK; - if (update) { + if (history_update) { // mean surface displacement calculation *Ac_offset = wij * Ac; @@ -902,17 +902,17 @@ double GranSubModNormalMDR::calculate_forces() const double by = -(Ro - deltao) * gm->nx[1]; const double bz = -(Ro - deltao) * gm->nx[2]; const double eps_bar_contact = (fx * bx + fy * by + fz * bz) / (3 * kappa * Velas[i]); - if (update) eps_bar[i] += eps_bar_contact; + if (history_update) eps_bar[i] += eps_bar_contact; double desp_bar_contact = eps_bar_contact - *eps_bar_offset; - if (update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0) { + if (history_update && delta_MDR == deltamax_MDR && *Yflag_offset > 0.0 && F_MDR > 0.0) { const double Vo = FOURTHIRDS * MY_PI * pow(Ro, 3); dRnumerator[i] -= Vo * (eps_bar_contact - *eps_bar_offset); dRnumerator[i] -= wij * MY_PI * ddeltao * (2 * deltao * Ro - pow(deltao, 2) + pow(R, 2) - pow(Ro, 2)); dRdenominator[i] += wij * 2.0 * MY_PI * R * (deltao + R - Ro); } - if (update) { + if (history_update) { *eps_bar_offset = eps_bar_contact; sigmaxx[i] += fx * bx / Velas[i]; sigmayy[i] += fy * by / Velas[i]; From 4cfe4831ed6fd47710ec3e34df39abfc533b3dd1 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Wed, 15 Jan 2025 21:13:08 -0500 Subject: [PATCH 62/74] Removed unnecessary input file lines --- examples/granular/in.tableting.200 | 2 -- 1 file changed, 2 deletions(-) diff --git a/examples/granular/in.tableting.200 b/examples/granular/in.tableting.200 index 425cda3614..edd018c3d8 100644 --- a/examples/granular/in.tableting.200 +++ b/examples/granular/in.tableting.200 @@ -55,8 +55,6 @@ pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEne variable disp_upper equal 0.0 variable disp_lower equal 0.0 -variable disp_xPlanePos equal 0.0 -variable disp_xPlaneNeg equal 0.0 variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} damping none" From 6aa0c95c5ef5eb1d24e11008d7f25f0b9d9712a9 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Wed, 15 Jan 2025 21:46:42 -0500 Subject: [PATCH 63/74] Removed more unnecessary input file lines --- examples/granular/in.tableting.200 | 2 -- 1 file changed, 2 deletions(-) diff --git a/examples/granular/in.tableting.200 b/examples/granular/in.tableting.200 index edd018c3d8..41723c72af 100644 --- a/examples/granular/in.tableting.200 +++ b/examples/granular/in.tableting.200 @@ -63,8 +63,6 @@ variable dieHeight2 equal 2*${dieHeight} region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box -variable dieRadiusPlus equal ${dieRadius}*1.05 -variable dieRadiusPlusNeg equal -${dieRadiusPlus} fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts From b21f804e4eb951ff5944afb2d6ba041e2d82521a Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 15 Jan 2025 19:55:50 -0700 Subject: [PATCH 64/74] Fixing initialized overlap bug --- src/GRANULAR/gran_sub_mod_normal.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 047d0ccc35..616bbed4ab 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -587,7 +587,9 @@ double GranSubModNormalMDR::calculate_forces() double deltap0 = *deltap_offset0; double deltap1 = *deltap_offset1; - if (history_update && gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; + // always update deltamax since gm->delta won't change until initial integrate + // also need to define deltamax if an atom is created with an overlap + if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; double deltamax = *deltamax_offset; From af8b873bf5333bbed5f786385c4df4dfa8fb31f5 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 16 Jan 2025 12:22:50 -0700 Subject: [PATCH 65/74] Adding error message for initial overlaps --- src/GRANULAR/gran_sub_mod_normal.cpp | 10 ++++++++++ src/GRANULAR/gran_sub_mod_normal.h | 2 ++ 2 files changed, 12 insertions(+) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 616bbed4ab..c8ab64bada 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -493,6 +493,8 @@ void GranSubModNormalMDR::coeffs_to_local() gammasq = gamma * gamma; gamma3 = gammasq * gamma; gamma4 = gammasq * gammasq; + + warn_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -589,6 +591,7 @@ double GranSubModNormalMDR::calculate_forces() // always update deltamax since gm->delta won't change until initial integrate // also need to define deltamax if an atom is created with an overlap + double deltamaxi = *deltamax_offset; if (gm->delta >= *deltamax_offset) *deltamax_offset = gm->delta; double deltamax = *deltamax_offset; @@ -702,6 +705,13 @@ double GranSubModNormalMDR::calculate_forces() if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); + if (!history_update && warn_flag && deltamaxi == 0) { + error->all(FLERR, "Warning: The newly inserted particles have pre-existing overlaps that " + "have caused immediate plastic deformation. This could lead to " + "non-physical results in the MDR model, as it handles some aspects " + "related to plastic deformation incrementally."); + warn_flag = 0; + } if (history_update && phertz > pY) { *Yflag_offset = 1.0; *deltaY_offset = delta_MDR; diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index ea9d507df7..db96227f13 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -150,6 +150,8 @@ namespace Granular_NS { double Eeffsq, Eeffinv, Eeffsqinv; double gammasq, gamma3, gamma4; + int warn_flag; + int index_Ro, index_Vgeo, index_Velas, index_Vcaps, index_eps_bar, index_dRnumerator; int index_dRdenominator, index_Acon0, index_Acon1, index_Atot, index_Atot_sum, index_ddelta_bar; int index_psi, index_sigmaxx, index_sigmayy, index_sigmazz, index_contacts, index_adhesive_length; From 95152b1eb6f41406ebe4f6ab3f0168accf9dea17 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Thu, 16 Jan 2025 16:00:16 -0500 Subject: [PATCH 66/74] Slight adjustments to overlap check --- src/GRANULAR/gran_sub_mod_normal.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index c8ab64bada..78472aeea3 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -697,7 +697,7 @@ double GranSubModNormalMDR::calculate_forces() const double delta_BULK = MAX(0.0, *delta_BULK_offset + ddelta_BULK); if (history_update) *delta_BULK_offset = delta_BULK; - if (history_update && delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; + if (delta_MDR > *deltamax_MDR_offset) *deltamax_MDR_offset = delta_MDR; const double deltamax_MDR = *deltamax_MDR_offset; // average pressure along yield surface @@ -705,7 +705,7 @@ double GranSubModNormalMDR::calculate_forces() if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); - if (!history_update && warn_flag && deltamaxi == 0) { + if (!history_update && warn_flag && deltamaxi == 0 && phertz > pY) { error->all(FLERR, "Warning: The newly inserted particles have pre-existing overlaps that " "have caused immediate plastic deformation. This could lead to " "non-physical results in the MDR model, as it handles some aspects " From 1bcbf6dc4bdc69f7a07d749eed95557405898e66 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Thu, 16 Jan 2025 16:28:19 -0500 Subject: [PATCH 67/74] Error to warning for overlap check --- src/GRANULAR/gran_sub_mod_normal.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 78472aeea3..9aef4eb6f4 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -706,7 +706,7 @@ double GranSubModNormalMDR::calculate_forces() if (*Yflag_offset == 0.0 && delta_MDR >= deltamax_MDR) { const double phertz = 4 * Eeff * sqrt(delta_MDR) / (3 * MY_PI * sqrt(R)); if (!history_update && warn_flag && deltamaxi == 0 && phertz > pY) { - error->all(FLERR, "Warning: The newly inserted particles have pre-existing overlaps that " + error->warning(FLERR, "The newly inserted particles have pre-existing overlaps that " "have caused immediate plastic deformation. This could lead to " "non-physical results in the MDR model, as it handles some aspects " "related to plastic deformation incrementally."); From 57d47ebb4f2ef2cfb53b5858f9930c33f803a97d Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 16 Jan 2025 15:31:31 -0700 Subject: [PATCH 68/74] Adding custom svector gransubmod quantities --- doc/src/fix_wall_gran.rst | 14 +++++++-- doc/src/fix_wall_gran_region.rst | 14 +++++++-- doc/src/pair_granular.rst | 43 ++++++++++++++++----------- src/GRANULAR/fix_wall_gran.cpp | 9 ++++-- src/GRANULAR/fix_wall_gran.h | 2 +- src/GRANULAR/fix_wall_gran_region.cpp | 7 ++++- src/GRANULAR/gran_sub_mod.cpp | 1 + src/GRANULAR/gran_sub_mod.h | 2 ++ src/GRANULAR/gran_sub_mod_heat.cpp | 10 +++++-- src/GRANULAR/granular_model.cpp | 21 +++++++++++-- src/GRANULAR/granular_model.h | 4 +++ src/GRANULAR/pair_granular.cpp | 26 ++++++++++++++-- src/GRANULAR/pair_granular.h | 2 ++ 13 files changed, 121 insertions(+), 34 deletions(-) diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 25d659241c..0d864cce88 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -222,10 +222,10 @@ restart file, so that the operation of the fix continues in an uninterrupted fashion. If the :code:`contacts` option is used, this fix generates a per-atom array -with 8 columns as output, containing the contact information for owned +with at least 8 columns as output, containing the contact information for owned particles (nlocal on each processor). All columns in this per-atom array will -be zero if no contact has occurred. The values of these columns are listed in -the following table: +be zero if no contact has occurred. The first 8 values of these columns are +listed in the following table. +-------+----------------------------------------------------+----------------+ | Index | Value | Units | @@ -248,6 +248,14 @@ the following table: | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ +If a granular submodel calculates additional contact information (e.g. the +heat submodels calculate the amount of heat exchanged), these quantities +are appended to the end of this array. First, any extra values from the +normal submodel are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular submodels in +the :doc:`pair granular ` page for information on any extra +quantities. + None of the :doc:`fix_modify ` options are relevant to this fix. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 0a4343493b..0e5e98f1a8 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -243,10 +243,10 @@ uninterrupted fashion. with a different region ID. If the :code:`contacts` option is used, this fix generates a per-atom array -with 8 columns as output, containing the contact information for owned +with at least 8 columns as output, containing the contact information for owned particles (nlocal on each processor). All columns in this per-atom array will -be zero if no contact has occurred. The values of these columns are listed in -the following table: +be zero if no contact has occurred. The first 8 values of these columns are +listed in the following table. +-------+----------------------------------------------------+----------------+ | Index | Value | Units | @@ -269,6 +269,14 @@ the following table: | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ +If a granular submodel calculates additional contact information (e.g. the +heat submodels calculate the amount of heat exchanged), these quantities +are appended to the end of this array. First, any extra values from the +normal submodel are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular submodels in +the :doc:`pair granular ` page for information on any extra +quantities. + None of the :doc:`fix_modify ` options are relevant to this fix. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 5fb063f1c3..ed24507dda 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -166,15 +166,15 @@ initially will not experience force until they come into contact experience a tensile force up to :math:`3\pi\gamma R`, at which point they lose contact. -The *mdr* model is a mechanically-derived contact model designed to capture the +The *mdr* model is a mechanically-derived contact model designed to capture the contact response between adhesive elastic-plastic particles into large deformation. The theoretical foundations of the *mdr* model are detailed in the -two-part series :ref:`Zunker and Kamrin Part I ` and -:ref:`Zunker and Kamrin Part II `. Further development +two-part series :ref:`Zunker and Kamrin Part I ` and +:ref:`Zunker and Kamrin Part II `. Further development and demonstrations of its application to industrially relevant powder compaction processes are presented in :ref:`Zunker et al. `. -The model requires the following inputs: +The model requires the following inputs: 1. *Young's modulus* :math:`E > 0` : The Young's modulus is commonly reported for various powders. @@ -197,12 +197,12 @@ The model requires the following inputs: response. 6. *Coefficient of restitution* :math:`0 \le e \le 1` : The coefficient of - restitution is a tunable parameter that controls damping in the normal direction. + restitution is a tunable parameter that controls damping in the normal direction. .. note:: The values for :math:`E`, :math:`\nu`, :math:`Y`, and :math:`\Delta\gamma` (i.e., - :math:`K_{Ic}`) should be selected for zero porosity to reflect the intrinsic + :math:`K_{Ic}`) should be selected for zero porosity to reflect the intrinsic material property rather than the bulk powder property. The *mdr* model produces a nonlinear force-displacement response, therefore the @@ -218,7 +218,7 @@ Here, :math:`\kappa = E/(3(1-2\nu))` is the bulk modulus and .. note:: The *mdr* model requires some specific settings to function properly, - please read the following text carefully to ensure all requirements are + please read the following text carefully to ensure all requirements are followed. The *atom_style* must be set to *sphere 1* to enable dynamic particle @@ -230,7 +230,7 @@ deformation is accumulated, a new enlarged apparent radius is defined to ensure that that volume change due to plastic deformation is not lost. This apparent radius is stored as the *atom radius* meaning it is used for subsequent neighbor list builds and contact detection checks. The -advantage of this is that multi-neighbor dependent effects such as +advantage of this is that multi-neighbor dependent effects such as formation of secondary contacts caused by radial expansion are captured by the *mdr* model. Setting *atom_style sphere 1* ensures that updates to the particle radii are properly reflected throughout the simulation. @@ -243,14 +243,14 @@ Newton's third law must be set to *off*. This ensures that the neighbor lists are constructed properly for the topological penalty algorithm used to screen for non-physical contacts occurring through obstructing particles, an issue prevalent under large deformation conditions. For more information on this -algorithm see :ref:`Zunker et al. `. +algorithm see :ref:`Zunker et al. `. .. code-block:: LAMMPS newton off -The damping model must be set to *none*. The *mdr* model already has a built -in damping model. +The damping model must be set to *none*. The *mdr* model already has a built +in damping model. .. code-block:: LAMMPS @@ -268,7 +268,7 @@ Additionally, the following *mdr* inputs must match between the *pair_style* and *fix wall/gran/region* definitions: :math:`E`, :math:`\nu`, :math:`Y`, :math:`\psi_b`, and :math:`e`. The exception is :math:`\Delta\gamma`, which may vary, permitting different -adhesive behaviors between particle-particle and particle-wall interactions. +adhesive behaviors between particle-particle and particle-wall interactions. .. note:: @@ -297,7 +297,7 @@ contact. In the input script, these quantities are initialized by calling *examples/granular* directory. The first is a die compaction simulation involving 200 particles named *in.tableting.200*. The second is a triaxial compaction simulation involving 12 - particles named *in.triaxial.compaction.12*. + particles named *in.triaxial.compaction.12*. ---------- In addition, the normal force is augmented by a damping term of the @@ -806,7 +806,10 @@ supported are: 2. *radius* : :math:`k_{s}` 3. *area* : :math:`h_{s}` -If the *heat* keyword is not specified, the model defaults to *none*. +If the *heat* keyword is not specified, the model defaults to *none*. All +heat models calculate an additional pairwise quantity accessible by the +single() function (described below) which is the heat conducted between the +two particles. For *heat* *radius*, the heat :math:`Q` conducted between two particles is given by @@ -921,7 +924,7 @@ The single() function of these pair styles returns 0.0 for the energy of a pairwise interaction, since energy is not conserved in these dissipative potentials. It also returns only the normal component of the pairwise interaction force. However, the single() function also -calculates 13 extra pairwise quantities. The first 3 are the +calculates at least 13 extra pairwise quantities. The first 3 are the components of the tangential force between particles I and J, acting on particle I. The fourth is the magnitude of this tangential force. The next 3 (5-7) are the components of the rolling torque acting on @@ -929,9 +932,13 @@ particle I. The next entry (8) is the magnitude of the rolling torque. The next entry (9) is the magnitude of the twisting torque acting about the vector connecting the two particle centers. The next 3 (10-12) are the components of the vector connecting -the centers of the two particles (x_I - x_J). The last quantity (13) -is the heat flow between the two particles, set to 0 if no heat model -is active. +the centers of the two particles (x_I - x_J). If a granular submodel +calculates additional contact information (e.g. the heat submodels +calculate the amount of heat exchanged), these quantities are appended +to the end of this list. First, any extra values from the normal submodel +are appended followed by the damping, tangential, rolling, twisting, then +heat models. See the descriptions of specific granular submodels above +for information on any extra quantities. These extra quantities can be accessed by the :doc:`compute pair/local ` command, as *p1*, *p2*, ..., *p12*\ . diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 3336a8a4d7..f91857ba13 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -199,7 +199,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : iarg += 3; } else if (strcmp(arg[iarg],"contacts") == 0) { peratom_flag = 1; - size_peratom_cols = 8; + size_peratom_cols = 8 + model->nsvector; peratom_freq = 1; iarg += 1; } else if (strcmp(arg[iarg],"temperature") == 0) { @@ -363,7 +363,7 @@ void FixWallGran::setup(int vflag) void FixWallGran::post_force(int /*vflag*/) { - int i,j; + int i,j,n; double dx,dy,dz,del1,del2,delxy,delr,rwall,meff; double *forces, *torquesi; double vwall[3]; @@ -523,7 +523,9 @@ void FixWallGran::post_force(int /*vflag*/) if (use_history) model->history = history_one[i]; if (heat_flag) model->Ti = temperature[i]; + if (peratom_flag) model->calculate_svector = 1; model->calculate_forces(); + if (peratom_flag) model->calculate_svector = 0; forces = model->forces; torquesi = model->torquesi; @@ -544,6 +546,9 @@ void FixWallGran::post_force(int /*vflag*/) array_atom[i][5] = x[i][1] - dy; array_atom[i][6] = x[i][2] - dz; array_atom[i][7] = radius[i]; + + for (n = 0; n < model->nsvector; n++) + array_atom[i][8 + n] = model->svector[n]; } } } diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index e1e8c38ffe..e3d35fcc36 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -84,7 +84,7 @@ class FixWallGran : public Fix { // store particle interactions - int store; + int nsvector; void clear_stored_contacts(); }; diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 4a59c1aea2..9d760b5659 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -118,7 +118,7 @@ void FixWallGranRegion::init() void FixWallGranRegion::post_force(int /*vflag*/) { - int i, m, nc, iwall; + int i, n, m, nc, iwall; double *forces, *torquesi; double meff, vwall[3], w0[3] = {0.0, 0.0, 0.0}; bool touchflag = false; @@ -262,7 +262,9 @@ void FixWallGranRegion::post_force(int /*vflag*/) if (use_history) model->history = history_many[i][c2r[ic]]; if (heat_flag) model->Ti = temperature[i]; + if (peratom_flag) model->calculate_svector = 1; model->calculate_forces(); + if (peratom_flag) model->calculate_svector = 0; forces = model->forces; torquesi = model->torquesi; @@ -283,6 +285,9 @@ void FixWallGranRegion::post_force(int /*vflag*/) array_atom[i][5] = x[i][1] - model->dx[1]; array_atom[i][6] = x[i][2] - model->dx[2]; array_atom[i][7] = radius[i]; + + for (n = 0; n < model->nsvector; n++) + array_atom[i][8 + n] = model->svector[n]; } } } diff --git a/src/GRANULAR/gran_sub_mod.cpp b/src/GRANULAR/gran_sub_mod.cpp index bac9c9edfe..c31fbd7241 100644 --- a/src/GRANULAR/gran_sub_mod.cpp +++ b/src/GRANULAR/gran_sub_mod.cpp @@ -42,6 +42,7 @@ GranSubMod::GranSubMod(class GranularModel *gm, LAMMPS *lmp) : Pointers(lmp) beyond_contact = 0; num_coeffs = 0; contact_radius_flag = 0; + nsvector = 0; nondefault_history_transfer = 0; transfer_history_factor = nullptr; diff --git a/src/GRANULAR/gran_sub_mod.h b/src/GRANULAR/gran_sub_mod.h index 88e77eb77b..857f70cc59 100644 --- a/src/GRANULAR/gran_sub_mod.h +++ b/src/GRANULAR/gran_sub_mod.h @@ -46,6 +46,8 @@ namespace Granular_NS { GranularModel *gm; + int nsvector, index_svector; + protected: int allocated; diff --git a/src/GRANULAR/gran_sub_mod_heat.cpp b/src/GRANULAR/gran_sub_mod_heat.cpp index 5378a72fd4..c26501c584 100644 --- a/src/GRANULAR/gran_sub_mod_heat.cpp +++ b/src/GRANULAR/gran_sub_mod_heat.cpp @@ -50,6 +50,7 @@ GranSubModHeatRadius::GranSubModHeatRadius(GranularModel *gm, LAMMPS *lmp) : Gra num_coeffs = 1; contact_radius_flag = 1; conductivity = 0.0; + nsvector = 1; } /* ---------------------------------------------------------------------- */ @@ -65,7 +66,9 @@ void GranSubModHeatRadius::coeffs_to_local() double GranSubModHeatRadius::calculate_heat() { - return 2 * conductivity * gm->contact_radius * (gm->Tj - gm->Ti); + double heat = 2 * conductivity * gm->contact_radius * (gm->Tj - gm->Ti); + if (gm->calculate_svector) gm->svector[index_svector] = heat; + return heat; } @@ -78,6 +81,7 @@ GranSubModHeatArea::GranSubModHeatArea(GranularModel *gm, LAMMPS *lmp) : GranSub num_coeffs = 1; contact_radius_flag = 1; heat_transfer_coeff = 0.0; + nsvector = 1; } /* ---------------------------------------------------------------------- */ @@ -93,5 +97,7 @@ void GranSubModHeatArea::coeffs_to_local() double GranSubModHeatArea::calculate_heat() { - return heat_transfer_coeff * MY_PI * gm->contact_radius * gm->contact_radius * (gm->Tj - gm->Ti); + double heat = heat_transfer_coeff * MY_PI * gm->contact_radius * gm->contact_radius * (gm->Tj - gm->Ti); + if (gm->calculate_svector) gm->svector[index_svector] = heat; + return heat; } diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index cb0bf29987..f85774554c 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -27,6 +27,7 @@ #include "force.h" #include "gran_sub_mod.h" #include "math_extra.h" +#include "memory.h" #include "style_gran_sub_mod.h" // IWYU pragma: keep @@ -64,6 +65,10 @@ GranularModel::GranularModel(LAMMPS *lmp) : Pointers(lmp) twisting_model = nullptr; heat_model = nullptr; + calculate_svector = 0; + nsvector = 0; + svector = nullptr; + for (int i = 0; i < NSUBMODELS; i++) sub_models[i] = nullptr; transfer_history_factor = nullptr; @@ -100,6 +105,7 @@ GranularModel::~GranularModel() delete[] gran_sub_mod_class; delete[] gran_sub_mod_names; delete[] gran_sub_mod_types; + delete[] svector; for (int i = 0; i < NSUBMODELS; i++) delete sub_models[i]; } @@ -298,6 +304,18 @@ void GranularModel::init() } for (int i = 0; i < NSUBMODELS; i++) sub_models[i]->init(); + + int index_svector = 0; + for (int i = 0; i < NSUBMODELS; i++) { + if (sub_models[i]->nsvector != 0) { + sub_models[i]->index_svector = index_svector; + nsvector += sub_models[i]->nsvector; + index_svector += sub_models[i]->nsvector; + } + } + + if (nsvector != 0) + svector = new double[nsvector]; } /* ---------------------------------------------------------------------- */ @@ -498,9 +516,8 @@ void GranularModel::calculate_forces() if (contact_type == PAIR) sub3(torquesj, tortwist, torquesj); } - if (heat_defined) { + if (heat_defined) dq = heat_model->calculate_heat(); - } } /* ---------------------------------------------------------------------- diff --git a/src/GRANULAR/granular_model.h b/src/GRANULAR/granular_model.h index c514f736f7..67df1410d9 100644 --- a/src/GRANULAR/granular_model.h +++ b/src/GRANULAR/granular_model.h @@ -96,6 +96,10 @@ class GranularModel : protected Pointers { double magtwist; bool touch; + // Extra output + int calculate_svector, nsvector; + double *svector; + protected: int rolling_defined, twisting_defined, heat_defined; // Flag optional sub models int classic_model; // Flag original pair/gran calculations diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 5cc9ddf2bc..79b6c2406e 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -417,8 +417,10 @@ void PairGranular::init_style() error->all(FLERR,"Heat conduction in pair granular requires atom style with heatflow property"); } - // allocate history and initialize models + // allocate history and aggregate model information class GranularModel* model; + double nsvector_total; + extra_svector = 0; int size_max[NSUBMODELS] = {0}; for (int n = 0; n < nmodels; n++) { model = models_list[n]; @@ -429,13 +431,23 @@ void PairGranular::init_style() } if (model->size_history != 0) use_history = 1; - for (int i = 0; i < NSUBMODELS; i++) + nsvector_total = 0; + for (int i = 0; i < NSUBMODELS; i++) { + nsvector_total += model->sub_models[i]->nsvector; if (model->sub_models[i]->size_history > size_max[i]) size_max[i] = model->sub_models[i]->size_history; + } + extra_svector = MAX(extra_svector, nsvector_total); if (model->nondefault_history_transfer) nondefault_history_transfer = 1; } + if (extra_svector != 0) { + single_extra = 12 + extra_svector; + delete[] svector; + svector = new double[single_extra]; + } + size_history = 0; if (use_history) { for (int i = 0; i < NSUBMODELS; i++) size_history += size_max[i]; @@ -770,7 +782,9 @@ double PairGranular::single(int i, int j, int itype, int jtype, model->omegaj = omega[j]; model->history = history; + model->calculate_svector = 1; model->calculate_forces(); + model->calculate_svector = 0; // apply forces & torques // Calculate normal component, normalized by r @@ -790,6 +804,14 @@ double PairGranular::single(int i, int j, int itype, int jtype, svector[10] = model->dx[1]; svector[11] = model->dx[2]; + // add submodel-specific quantities + for (int n = 0; n < model->nsvector; n++) + svector[12 + n] = model->svector[n]; + + // zero any values unused by this specific model + for (int n = 12 + model->nsvector; n < single_extra; n++) + svector[n] = 0.0; + return 0.0; } diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index c3f51a4a97..b3b8d350f0 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -82,6 +82,8 @@ class PairGranular : public Pair { // optional user-specified global cutoff, per-type user-specified cutoffs double **cutoff_type; double cutoff_global; + + int extra_svector; }; } // namespace LAMMPS_NS From de5a41de7b76c4d14382f8f51891e55e0f0b52bd Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 16 Jan 2025 15:37:16 -0700 Subject: [PATCH 69/74] simplifying svector handling for walls --- src/GRANULAR/fix_wall_gran.cpp | 4 ++-- src/GRANULAR/fix_wall_gran_region.cpp | 8 +++++--- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index f91857ba13..7b4f559635 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -435,7 +435,9 @@ void FixWallGran::post_force(int /*vflag*/) rwall = 0.0; + model->calculate_svector = 0; if (peratom_flag) { + model->calculate_svector = 1; clear_stored_contacts(); } @@ -523,9 +525,7 @@ void FixWallGran::post_force(int /*vflag*/) if (use_history) model->history = history_one[i]; if (heat_flag) model->Ti = temperature[i]; - if (peratom_flag) model->calculate_svector = 1; model->calculate_forces(); - if (peratom_flag) model->calculate_svector = 0; forces = model->forces; torquesi = model->torquesi; diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 9d760b5659..2009b5974b 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -174,7 +174,11 @@ void FixWallGranRegion::post_force(int /*vflag*/) region->set_velocity(); } - if (peratom_flag) clear_stored_contacts(); + model->calculate_svector = 0; + if (peratom_flag) { + model->calculate_svector = 1; + clear_stored_contacts(); + } // Define constant wall properties (atom j) model->radj = 0.0; @@ -262,9 +266,7 @@ void FixWallGranRegion::post_force(int /*vflag*/) if (use_history) model->history = history_many[i][c2r[ic]]; if (heat_flag) model->Ti = temperature[i]; - if (peratom_flag) model->calculate_svector = 1; model->calculate_forces(); - if (peratom_flag) model->calculate_svector = 0; forces = model->forces; torquesi = model->torquesi; From 7900f24844be23b7210c04133b20af3adbf1da55 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Fri, 17 Jan 2025 11:29:35 -0500 Subject: [PATCH 70/74] Adding contact area svector to mdr --- src/GRANULAR/gran_sub_mod_normal.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 9aef4eb6f4..a26d846f5c 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -443,6 +443,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : num_coeffs = 6; contact_radius_flag = 1; size_history = 26; + nsvector = 1; fix_mdr_flag = 0; id_fix = nullptr; @@ -578,6 +579,7 @@ double GranSubModNormalMDR::calculate_forces() double F0 = 0.0; // force on contact side 0 double F1 = 0.0; // force on contact side 1 double delta = gm->delta; // apparent overlap + double Ac_avg = 0.0; // average contact area across both sides double *history = & gm->history[history_index]; // load in all history variables int history_update = gm->history_update; @@ -890,6 +892,7 @@ double GranSubModNormalMDR::calculate_forces() Atot_sum[i] += wij * (Ac - MY_2PI * R * (deltamax_MDR + delta_BULK)); Acon1[i] += wij * Ac; } + Ac_avg += wij * Ac; // bulk force calculation double F_BULK; @@ -932,6 +935,9 @@ double GranSubModNormalMDR::calculate_forces() } } + // save contact area + if (gm->calculate_svector) gm->svector[index_svector] = Ac_avg * 0.5; + gm->i = i_true; gm->j = j_true; gm->radi = radi_true; From e6a84d5f2a6814c855b85492a1d4ab3a59a69170 Mon Sep 17 00:00:00 2001 From: William Zunker Date: Fri, 17 Jan 2025 13:37:15 -0500 Subject: [PATCH 71/74] Added mdr svector to doc and svector example in in.triaxial.compaction.12 --- doc/src/pair_granular.rst | 13 ++++++++----- examples/granular/in.triaxial.compaction.12 | 9 +++++++++ 2 files changed, 17 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index ed24507dda..8417cc6520 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -272,15 +272,17 @@ adhesive behaviors between particle-particle and particle-wall interactions. .. note:: - The *mdr* model has a number of custom *property/atom* definitions that + The *mdr* model has a number of custom *property/atom* and *pair/local* definitions that can be called in the input file. The useful properties for visualization and analysis are described below. In addition to contact forces the *mdr* model also tracks the following -quantities for each particle: elastic volume change, the average normal -stress components for each particle, and total surface area involved in -contact. In the input script, these quantities are initialized by calling -*run 0* and can then be accessed using subsequent *compute* commands. +quantities for each particle: elastic volume change, average normal +stress components, total surface area involved in +contact, and individual contact areas. In the input script, these quantities are +initialized by calling *run 0* and can then be accessed using subsequent *compute* +commands. The last *compute* command uses *pair/local p13* to calculate the pairwise +contact areas for each active contact in the *group-ID*. .. code-block:: LAMMPS @@ -290,6 +292,7 @@ contact. In the input script, these quantities are initialized by calling compute ID group-ID property/atom d_sigmayy compute ID group-ID property/atom d_sigmazz compute ID group-ID property/atom d_Acon1 + compute ID group-ID pair/local p13 .. note:: diff --git a/examples/granular/in.triaxial.compaction.12 b/examples/granular/in.triaxial.compaction.12 index c56fe521d0..6befe55241 100644 --- a/examples/granular/in.triaxial.compaction.12 +++ b/examples/granular/in.triaxial.compaction.12 @@ -15,6 +15,9 @@ boundary f f f read_data spheres12.data fix integr all nve/sphere +# create pair group for contact area outputs +group particles_1_12 id 1 12 + ########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### variable atomRadius equal 0.5 @@ -94,6 +97,12 @@ dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type run 0 +# print out contact area evolution for particles 1 and 12 +compute Ac_1_12 particles_1_12 pair/local p13 +compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local +variable Ac_1_12 equal c_Ac_1_12_sum +fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no + variable plane_disp equal ${ddisp}*elapsed variable plane_disp_neg equal -${ddisp}*elapsed From 769b0b9211a2878c42ac52c94165877f69a7d58d Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 17 Jan 2025 11:56:26 -0700 Subject: [PATCH 72/74] Clarifying doc on svector for many models, resetting svector values in granular model --- doc/src/pair_granular.rst | 6 +++++- src/GRANULAR/granular_model.cpp | 5 ++++- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 8417cc6520..798556dbf7 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -941,7 +941,11 @@ calculate the amount of heat exchanged), these quantities are appended to the end of this list. First, any extra values from the normal submodel are appended followed by the damping, tangential, rolling, twisting, then heat models. See the descriptions of specific granular submodels above -for information on any extra quantities. +for information on any extra quantities. If two or more models are +defined by pair coefficients, the size of the array is set by the +maximum number of extra quantities in a model but the order of quantities +is determined by each model's specific set of submodels. Any unused +quantities are zeroed. These extra quantities can be accessed by the :doc:`compute pair/local ` command, as *p1*, *p2*, ..., *p12*\ . diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index f85774554c..cb89cc1bd1 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -305,6 +305,7 @@ void GranularModel::init() for (int i = 0; i < NSUBMODELS; i++) sub_models[i]->init(); + nsvector = 0; int index_svector = 0; for (int i = 0; i < NSUBMODELS; i++) { if (sub_models[i]->nsvector != 0) { @@ -314,8 +315,10 @@ void GranularModel::init() } } - if (nsvector != 0) + if (nsvector != 0) { + delete[] svector; svector = new double[nsvector]; + } } /* ---------------------------------------------------------------------- */ From f540e8b9ffd655fd51ae6d3a9fffd28342a1a23c Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 17 Jan 2025 12:48:18 -0700 Subject: [PATCH 73/74] whitespace --- doc/src/pair_granular.rst | 2 +- src/GRANULAR/fix_granular_mdr.cpp | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 13390516c4..745d898d01 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -282,7 +282,7 @@ stress components, total surface area involved in contact, and individual contact areas. In the input script, these quantities are initialized by calling *run 0* and can then be accessed using subsequent *compute* commands. The last *compute* command uses *pair/local p13* to calculate the pairwise -contact areas for each active contact in the *group-ID*. +contact areas for each active contact in the *group-ID*. .. code-block:: LAMMPS diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index d6a84a7c6b..207d18d7aa 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -245,7 +245,6 @@ void FixGranularMDR::pre_force(int) comm_stage = COMM_1; comm->forward_comm(this, 5); - // rezero temporary variables for all atoms, no need to communicate for (int i = 0; i < ntotal; i++) { ddelta_bar[i] = 0.0; From 026da76a3bd9cf5dfac178e5d9e0acb0981e6f5c Mon Sep 17 00:00:00 2001 From: William Zunker Date: Mon, 27 Jan 2025 14:16:18 -0800 Subject: [PATCH 74/74] cutoff radius related items --- doc/src/pair_granular.rst | 6 ++++-- examples/granular/in.triaxial.compaction.12 | 2 +- src/GRANULAR/pair_granular.cpp | 4 ++++ 3 files changed, 9 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 745d898d01..0a44ccb197 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -282,7 +282,9 @@ stress components, total surface area involved in contact, and individual contact areas. In the input script, these quantities are initialized by calling *run 0* and can then be accessed using subsequent *compute* commands. The last *compute* command uses *pair/local p13* to calculate the pairwise -contact areas for each active contact in the *group-ID*. +contact areas for each active contact in the *group-ID*. Due to the use of an apparent +radius in the *mdr* model, the keyword/arg pair *cutoff radius* must be specified for +*pair/local* to properly detect existing contacts. .. code-block:: LAMMPS @@ -292,7 +294,7 @@ contact areas for each active contact in the *group-ID*. compute ID group-ID property/atom d_sigmayy compute ID group-ID property/atom d_sigmazz compute ID group-ID property/atom d_Acon1 - compute ID group-ID pair/local p13 + compute ID group-ID pair/local p13 cutoff radius .. note:: diff --git a/examples/granular/in.triaxial.compaction.12 b/examples/granular/in.triaxial.compaction.12 index 6befe55241..eee9a2bfd8 100644 --- a/examples/granular/in.triaxial.compaction.12 +++ b/examples/granular/in.triaxial.compaction.12 @@ -98,7 +98,7 @@ dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type run 0 # print out contact area evolution for particles 1 and 12 -compute Ac_1_12 particles_1_12 pair/local p13 +compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local variable Ac_1_12 equal c_Ac_1_12_sum fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 79b6c2406e..bae3371ebc 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -728,6 +728,10 @@ double PairGranular::single(int i, int j, int itype, int jtype, model->xj = x[j]; model->radi = radius[i]; model->radj = radius[j]; + model->i = i; + model->j = j; + model->itype = itype; + model->jtype = jtype; model->history_update = 0; // Don't update history // If history is needed