From 30bbbafd9d55d52a0a434bf0071ae825d032b2ec Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 4 Apr 2025 09:57:43 -0600 Subject: [PATCH] Cleaning up MDR files --- doc/src/pair_granular.rst | 12 +- examples/granular/in.tableting.200 | 15 +- examples/granular/in.triaxial.compaction.12 | 20 +- .../granular/log.4Feb25.tableting.200.g++.1 | 791 ++++++++++++++++++ .../log.4Feb25.triaxial.compaction.12.g++.1 | 779 +++++++++++++++++ src/GRANULAR/fix_granular_mdr.cpp | 19 +- src/GRANULAR/gran_sub_mod_damping.cpp | 11 +- src/GRANULAR/gran_sub_mod_damping.h | 2 +- src/GRANULAR/gran_sub_mod_normal.cpp | 1 - 9 files changed, 1615 insertions(+), 35 deletions(-) create mode 100644 examples/granular/log.4Feb25.tableting.200.g++.1 create mode 100644 examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 40339ab476..9804c90cef 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -178,6 +178,8 @@ 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. `. +If you use the *mdr* normal model, is recommended you use the *mdr* damping model +described below. The model requires the following inputs: @@ -220,12 +222,6 @@ 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 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 @@ -335,7 +331,7 @@ for the damping model currently supported are: .. note:: It is suggested to use the *mdr* damping model with when the normal - *mdr* contact model is defined. + *mdr* contact model is defined. If the *damping* keyword is not specified, the *viscoelastic* model is used by default. @@ -431,7 +427,7 @@ by the normal *mdr* contact model to determine the damping coefficent: .. math:: - \eta_n = \eta_{n0} (m_{eff}k_{mdr})^{1/2}, + \eta_n = \eta_{n0} (m_{eff}k_{mdr})^{1/2}, where :math:`k_{mdr}` is proportional to contact radius :math:`a_{mdr}` tracked by the normal *mdr* contact model: diff --git a/examples/granular/in.tableting.200 b/examples/granular/in.tableting.200 index 4ea5801bf5..b9443cc36d 100644 --- a/examples/granular/in.tableting.200 +++ b/examples/granular/in.tableting.200 @@ -40,7 +40,7 @@ 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 1.0 +variable xgammat equal 1.0 variable mu_s equal 0.7 variable mu_s_wall equal 0.1 @@ -49,7 +49,10 @@ 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} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} & + damping mdr & + tangential linear_history ${kt} ${xgammat} ${mu_s} & + rolling sds ${k_roll} ${gamma_roll} ${mu_roll} ######################################### ADD DIE AND PUNCH WALLS ############################################ @@ -73,7 +76,7 @@ variable avgUpperPunchForce equal c_avgUpperPunchForce compute avgLowerPunchForce all reduce sum f_lowerPunch[4] variable avgLowerPunchForce equal c_avgLowerPunchForce -fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no +#fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no ##################################### INTEGRATION AND GRAVITY ################################################# @@ -109,8 +112,8 @@ variable syy_ave equal c_sigmayy_ave variable szz_ave equal c_sigmazz_ave variable Vparticles equal c_Velas_sum -fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no -dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz +#fix log all print 1 "${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 ################################################# @@ -146,4 +149,4 @@ run ${ejection_steps} 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 +run ${free_float_steps} diff --git a/examples/granular/in.triaxial.compaction.12 b/examples/granular/in.triaxial.compaction.12 index 8287bb22ba..d10e325721 100644 --- a/examples/granular/in.triaxial.compaction.12 +++ b/examples/granular/in.triaxial.compaction.12 @@ -1,7 +1,7 @@ ############################### SIMULATION SETTINGS ################################################### atom_style sphere 1 -atom_modify map array +atom_modify map array comm_modify vel yes units si newton off @@ -24,7 +24,7 @@ variable atomRadius equal 0.5 pair_style granular -# mdr = E, nu, Y, gamma, psi_b, damp +# mdr = E, nu, Y, gamma, psi_b, damp variable YoungsModulus equal 1e9 variable PoissonsRatio equal 0.3 variable YieldStress equal 50e6 @@ -37,7 +37,9 @@ variable kt equal 2/7*${YoungsModulus}*${atomRadius} variable xgammat equal 0.0 variable mu_s equal 0.5 -pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} & + damping mdr & + tangential linear_history ${kt} ${xgammat} ${mu_s} ######################################### ADD IN PLANES ################################################ @@ -72,12 +74,12 @@ variable plane_xz_neg_force equal c_plane_xz_neg_force compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] variable plane_yz_neg_force equal c_plane_yz_neg_force -fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no +#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no -######################################## SCREEN OUTPUT #################################################### +######################################## SCREEN OUTPUT #################################################### compute 1 all erotate/sphere -thermo_style custom dt step atoms ke c_1 vol +thermo_style custom dt step atoms ke c_1 vol thermo 100 thermo_modify lost ignore norm no @@ -89,8 +91,8 @@ variable compression_steps equal round(${disp_max}/${ddisp}) variable output_rate equal round(${compression_steps}/100) ##################################### SET UP DUMP OUTPUTS #################################################### - -dump dumpParticles all custom ${output_rate} triaxial_compaction_12.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 ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius #################################### COMPRESS THE PARTICLES ################################################## @@ -101,7 +103,7 @@ run 0 compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local variable Ac_1_12 equal c_Ac_1_12_sum -fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no +#fix logArea all print 100 "${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 diff --git a/examples/granular/log.4Feb25.tableting.200.g++.1 b/examples/granular/log.4Feb25.tableting.200.g++.1 new file mode 100644 index 0000000000..df6428ff1a --- /dev/null +++ b/examples/granular/log.4Feb25.tableting.200.g++.1 @@ -0,0 +1,791 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-581-g384d7f446b-modified) +##################################### 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 +Reading data file ... + orthogonal box = (-0.005 -0.005 -0.001) to (0.005 0.005 0.02) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + read_data CPU = 0.004 seconds + +#################################### ADD DIE AND ATOM PARAMETERIZATION ###################################### + +variable atomRadius equal 0.44e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDiameter equal 2*0.00055 +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable atomMassAvg equal 1560*4.0/3.0*PI*${atomRadius}^3.0 +variable atomMassAvg equal 1560*4.0/3.0*PI*0.00055^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +############################## PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ################################## + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +variable YoungsModulus equal 5e6 +variable YieldStress equal 1.9e5 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 2 +variable SurfaceEnergyWall equal 0.0 +variable damp equal 1.0 +variable psi_b equal 0.5 + +# linear_history = k_t, x_gammat, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt equal 2/7*5000000*${atomRadius} +variable kt equal 2/7*5000000*0.00055 +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*5000000*${atomRadius} +variable kt_wall equal 2/7*5000000*0.00055 +variable xgammat equal 1.0 +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 + +# sds = mu_roll, k_roll, gamma_roll +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*${mu_roll}*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*5000000*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*5000000*0.00055 +variable gamma_roll equal 0.0 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 1 ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.7 rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 0.6 + +######################################### ADD DIE AND PUNCH WALLS ############################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" +granular mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 ${psi_b} ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 ${damp} damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 + +variable dieHeight2 equal 2*${dieHeight} +variable dieHeight2 equal 2*0.01 + +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 upperPunch plane 0 0 0.01 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 +region die cylinder z 0 0 0.004 0 ${dieHeight2} side in units box +region die cylinder z 0 0 0.004 0 0.02 side in units box + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix lowerPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix upperPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts +fix die all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 1 damping mdr tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region die contacts + +compute avgUpperPunchForce all reduce sum f_upperPunch[4] +variable avgUpperPunchForce equal c_avgUpperPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce + +#fix printFD all print 1 "${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 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- 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 + +@Article{zunker2024mechanicallyI, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part I: Utilizing the method of dimensionality reduction}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105492}, +} + +@Article{zunker2024mechanicallyII, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part II: Contact under high compaction—modeling a bulk elastic response}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105493}, +} + +@Article{zunker2025experimentally, + author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken}, + title = {Experimentally validated DEM for large deformation powder compaction: + mechanically-derived contact model and screening of non-physical contacts}, + year = {2025}, + journal = {engrXiv}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 60 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.002318 + ghost atom cutoff = 0.002318 + binsize = 0.001159, bins = 9 9 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 0 200 0 2.1e-06 0 +Loop time of 8.51e-07 on 1 procs for 0 steps with 200 atoms + +117.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.51e-07 | | |100.00 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1341 ave 1341 max 1341 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1341 +Ave neighs/atom = 6.705 +Neighbor list builds = 0 +Dangerous builds not checked + +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 ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +############################################## RUN SIMULATION ################################################# + +variable upper_punch_stroke equal 0.7*${dieHeight} +variable upper_punch_stroke equal 0.7*0.01 +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 compression_steps equal 2*round(0.007/${vel_upper}/dt) +variable compression_steps equal 2*round(0.007/0.25/dt) +variable ejection_steps equal ${compression_steps} +variable ejection_steps equal 14000 +variable free_float_steps equal round(0.02/dt) + +##### SETTLING ##### + +run ${settling_steps} +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 0 200 0 2.1e-06 0 + 4e-06 100 200 1.5945503e-09 2.1e-06 0 + 4e-06 200 200 6.3770738e-09 2.1e-06 0 + 4e-06 300 200 1.4245359e-08 2.1e-06 0 + 4e-06 400 200 2.5260505e-08 2.1e-06 0 + 4e-06 500 200 3.9464751e-08 2.1e-06 0 + 4e-06 600 200 5.6858098e-08 2.1e-06 0 + 4e-06 700 200 7.7385952e-08 2.1e-06 0 + 4e-06 800 198 1.0059548e-07 2.1e-06 0 + 4e-06 900 196 1.2599473e-07 2.1e-06 0 + 4e-06 1000 194 1.5428578e-07 2.1e-06 0 + 4e-06 1100 194 1.8644695e-07 2.1e-06 0 + 4e-06 1200 192 2.2088698e-07 2.1e-06 0 + 4e-06 1300 192 2.5897366e-07 2.1e-06 0 + 4e-06 1400 192 3.0013683e-07 2.1e-06 0 + 4e-06 1500 192 3.4277758e-07 2.1e-06 0 + 4e-06 1600 192 3.9077177e-07 2.1e-06 0 + 4e-06 1700 192 4.3898925e-07 2.1e-06 0 + 4e-06 1800 186 4.736674e-07 2.1e-06 0 + 4e-06 1900 184 5.2110858e-07 2.1e-06 0 + 4e-06 2000 184 5.7848899e-07 2.1e-06 0 + 4e-06 2100 184 6.3492469e-07 2.1e-06 0 + 4e-06 2200 184 6.9441989e-07 2.1e-06 0 + 4e-06 2300 182 inf 2.1e-06 0 + 4e-06 2400 176 7.9307687e-07 2.1e-06 0 + 4e-06 2500 176 8.599965e-07 2.1e-06 0 + 4e-06 2600 176 9.2970927e-07 2.1e-06 0 + 4e-06 2700 176 1.0022152e-06 2.1e-06 0 + 4e-06 2800 176 inf 2.1e-06 0 + 4e-06 2900 174 1.1458142e-06 2.1e-06 0 + 4e-06 3000 172 1.2159972e-06 2.1e-06 0 + 4e-06 3100 172 inf 2.1e-06 0 + 4e-06 3200 170 1.3640273e-06 2.1e-06 0 + 4e-06 3300 164 1.4023496e-06 2.1e-06 0 + 4e-06 3400 164 1.4878891e-06 2.1e-06 0 + 4e-06 3500 164 1.5760184e-06 2.1e-06 0 + 4e-06 3600 164 1.6667377e-06 2.1e-06 0 + 4e-06 3700 162 1.7486967e-06 2.1e-06 0 + 4e-06 3800 160 1.8165262e-06 2.1e-06 0 + 4e-06 3900 158 1.8886488e-06 2.1e-06 0 + 4e-06 4000 158 1.9853138e-06 2.1e-06 0 + 4e-06 4100 158 inf 2.1e-06 0 + 4e-06 4200 156 2.1616605e-06 2.1e-06 0 + 4e-06 4300 156 2.2655984e-06 2.1e-06 0 + 4e-06 4400 156 inf 2.1e-06 0 + 4e-06 4500 152 2.4161761e-06 2.1e-06 0 + 4e-06 4600 152 2.497822e-06 2.1e-06 0 + 4e-06 4700 150 2.6001287e-06 2.1e-06 0 + 4e-06 4800 148 inf 2.1e-06 0 + 4e-06 4900 146 inf 2.1e-06 0 + 4e-06 5000 140 2.7812394e-06 2.1e-06 0 +Loop time of 0.432192 on 1 procs for 5000 steps with 140 atoms + +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10597 | 0.10597 | 0.10597 | 0.0 | 24.52 +Neigh | 0.011871 | 0.011871 | 0.011871 | 0.0 | 2.75 +Comm | 0.00034652 | 0.00034652 | 0.00034652 | 0.0 | 0.08 +Output | 0.00027596 | 0.00027596 | 0.00027596 | 0.0 | 0.06 +Modify | 0.31284 | 0.31284 | 0.31284 | 0.0 | 72.39 +Other | | 0.0008893 | | | 0.21 + +Nlocal: 140 ave 140 max 140 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 865 ave 865 max 865 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 865 +Ave neighs/atom = 6.1785714 +Neighbor list builds = 83 +Dangerous builds not checked + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable punch_frequency equal PI/2/(dt*14000/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal -0.007*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal -0.007*sin(56.0998688141035*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +variable short_release equal round(14000*1.0) +run ${short_release} +run 14000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 5000 140 2.7812394e-06 2.1e-06 0 + 4e-06 5100 140 2.8895541e-06 2.1e-06 -0.00015706645 + 4e-06 5200 136 2.9030642e-06 2.1e-06 -0.00031405381 + 4e-06 5300 134 2.9801402e-06 2.1e-06 -0.00047088304 + 4e-06 5400 134 inf 2.1e-06 -0.00062747516 + 4e-06 5500 130 3.1361708e-06 2.1e-06 -0.00078375133 + 4e-06 5600 130 3.224988e-06 2.1e-06 -0.00093963286 + 4e-06 5700 128 3.2981553e-06 2.1e-06 -0.0010950413 + 4e-06 5800 126 3.3346425e-06 2.1e-06 -0.0012498983 + 4e-06 5900 126 3.4495324e-06 2.1e-06 -0.0014041259 + 4e-06 6000 124 3.4436288e-06 2.1e-06 -0.0015576465 + 4e-06 6100 122 3.5108806e-06 2.1e-06 -0.0017103828 + 4e-06 6200 118 3.4808187e-06 2.1e-06 -0.0018622579 + 4e-06 6300 116 3.5520892e-06 2.1e-06 -0.0020131953 + 4e-06 6400 116 3.6651266e-06 2.1e-06 -0.002163119 + 4e-06 6500 116 3.7768528e-06 2.1e-06 -0.0023119534 + 4e-06 6600 114 3.8296982e-06 2.1e-06 -0.0024596238 + 4e-06 6700 110 3.8220731e-06 2.1e-06 -0.0026060556 + 4e-06 6800 108 3.8409573e-06 2.1e-06 -0.0027511752 + 4e-06 6900 108 inf 2.1e-06 -0.0028949095 + 4e-06 7000 104 3.9206342e-06 2.1e-06 -0.0030371862 + 4e-06 7100 102 3.9647246e-06 2.1e-06 -0.0031779335 + 4e-06 7200 102 inf 2.1e-06 -0.0033170806 + 4e-06 7300 98 3.9766723e-06 2.1e-06 -0.0034545575 + 4e-06 7400 90 3.7821936e-06 2.1e-06 -0.0035902949 + 4e-06 7500 90 inf 2.1e-06 -0.0037242245 + 4e-06 7600 86 3.8144737e-06 2.1e-06 -0.0038562789 + 4e-06 7700 84 3.7897749e-06 2.1e-06 -0.0039863915 + 4e-06 7800 82 3.8008682e-06 2.1e-06 -0.0041144968 + 4e-06 7900 80 3.791409e-06 2.1e-06 -0.0042405303 + 4e-06 8000 76 3.7336309e-06 2.1e-06 -0.0043644286 + 4e-06 8100 76 inf 2.1e-06 -0.0044861293 + 4e-06 8200 72 3.7708462e-06 2.1e-06 -0.0046055711 + 4e-06 8300 72 3.8690393e-06 2.1e-06 -0.0047226938 + 4e-06 8400 68 inf 2.1e-06 -0.0048374385 + 4e-06 8500 64 3.6623177e-06 2.1e-06 -0.0049497475 + 4e-06 8600 62 3.6134274e-06 2.1e-06 -0.005059564 + 4e-06 8700 62 3.6965363e-06 2.1e-06 -0.005166833 + 4e-06 8800 60 3.5674683e-06 2.1e-06 -0.0052715003 + 4e-06 8900 54 3.3423076e-06 2.1e-06 -0.0053735132 + 4e-06 9000 50 3.1486697e-06 2.1e-06 -0.0054728204 + 4e-06 9100 48 3.0716142e-06 2.1e-06 -0.0055693718 + 4e-06 9200 46 2.9984533e-06 2.1e-06 -0.005663119 + 4e-06 9300 46 inf 2.1e-06 -0.0057540145 + 4e-06 9400 34 inf 2.1e-06 -0.0058420128 + 4e-06 9500 32 2.4147256e-06 2.1e-06 -0.0059270694 + 4e-06 9600 32 inf 2.1e-06 -0.0060091416 + 4e-06 9700 26 inf 2.1e-06 -0.0060881879 + 4e-06 9800 20 1.5991947e-06 2.1e-06 -0.0061641687 + 4e-06 9900 20 inf 2.1e-06 -0.0062370457 + 4e-06 10000 16 1.3327917e-06 2.1e-06 -0.0063067821 + 4e-06 10100 10 8.8157027e-07 2.1e-06 -0.0063733428 + 4e-06 10200 10 8.9614642e-07 2.1e-06 -0.0064366944 + 4e-06 10300 10 8.9775988e-07 2.1e-06 -0.0064968049 + 4e-06 10400 10 9.0812889e-07 2.1e-06 -0.0065536441 + 4e-06 10500 10 9.003094e-07 2.1e-06 -0.0066071833 + 4e-06 10600 10 8.8275797e-07 2.1e-06 -0.0066573956 + 4e-06 10700 10 8.6537937e-07 2.1e-06 -0.0067042557 + 4e-06 10800 10 8.4817361e-07 2.1e-06 -0.00674774 + 4e-06 10900 10 8.311407e-07 2.1e-06 -0.0067878266 + 4e-06 11000 10 8.1428062e-07 2.1e-06 -0.0068244954 + 4e-06 11100 10 7.9759338e-07 2.1e-06 -0.0068577278 + 4e-06 11200 10 7.8107899e-07 2.1e-06 -0.0068875071 + 4e-06 11300 10 7.6473743e-07 2.1e-06 -0.0069138184 + 4e-06 11400 10 7.4856871e-07 2.1e-06 -0.0069366483 + 4e-06 11500 10 6.5214996e-07 2.1e-06 -0.0069559855 + 4e-06 11600 10 8.9415748e-07 2.1e-06 -0.0069718201 + 4e-06 11700 10 8.718476e-07 2.1e-06 -0.0069841441 + 4e-06 11800 10 1.0390866e-06 2.1e-06 -0.0069929515 + 4e-06 11900 10 1.058099e-06 2.1e-06 -0.0069982376 + 4e-06 12000 10 1.0772841e-06 2.1e-06 -0.007 + 4e-06 12100 10 1.0966421e-06 2.1e-06 -0.0069982376 + 4e-06 12200 10 1.116173e-06 2.1e-06 -0.0069929515 + 4e-06 12300 10 1.1358767e-06 2.1e-06 -0.0069841441 + 4e-06 12400 10 1.1557532e-06 2.1e-06 -0.0069718201 + 4e-06 12500 10 1.1709163e-06 2.1e-06 -0.0069559855 + 4e-06 12600 10 1.1781568e-06 2.1e-06 -0.0069366483 + 4e-06 12700 10 1.1814023e-06 2.1e-06 -0.0069138184 + 4e-06 12800 10 1.182238e-06 2.1e-06 -0.0068875071 + 4e-06 12900 10 1.1321834e-06 2.1e-06 -0.0068577278 + 4e-06 13000 10 1.1602658e-06 2.1e-06 -0.0068244954 + 4e-06 13100 10 1.1403281e-06 2.1e-06 -0.0067878266 + 4e-06 13200 10 1.1205632e-06 2.1e-06 -0.00674774 + 4e-06 13300 10 1.1009712e-06 2.1e-06 -0.0067042557 + 4e-06 13400 10 1.081552e-06 2.1e-06 -0.0066573956 + 4e-06 13500 10 1.0623057e-06 2.1e-06 -0.0066071833 + 4e-06 13600 10 9.7690472e-07 2.1e-06 -0.0065536441 + 4e-06 13700 10 8.7554649e-07 2.1e-06 -0.0064968049 + 4e-06 13800 10 8.6114161e-07 2.1e-06 -0.0064366944 + 4e-06 13900 10 7.2229969e-07 2.1e-06 -0.0063733428 + 4e-06 14000 10 6.0299298e-07 2.1e-06 -0.0063067821 + 4e-06 14100 10 5.9691906e-07 2.1e-06 -0.0062370457 + 4e-06 14200 10 5.8877052e-07 2.1e-06 -0.0061641687 + 4e-06 14300 10 5.8079481e-07 2.1e-06 -0.0060881879 + 4e-06 14400 10 5.0821182e-07 2.1e-06 -0.0060091416 + 4e-06 14500 10 4.5974587e-07 2.1e-06 -0.0059270694 + 4e-06 14600 10 4.5438391e-07 2.1e-06 -0.0058420128 + 4e-06 14700 10 4.4919479e-07 2.1e-06 -0.0057540145 + 4e-06 14800 10 3.6176002e-07 2.1e-06 -0.005663119 + 4e-06 14900 10 3.5835307e-07 2.1e-06 -0.0055693718 + 4e-06 15000 10 3.5511897e-07 2.1e-06 -0.0054728204 + 4e-06 15100 10 3.5205771e-07 2.1e-06 -0.0053735132 + 4e-06 15200 10 2.4180157e-07 2.1e-06 -0.0052715003 + 4e-06 15300 10 1.9792566e-07 2.1e-06 -0.005166833 + 4e-06 15400 10 1.9768384e-07 2.1e-06 -0.005059564 + 4e-06 15500 10 1.6550345e-07 2.1e-06 -0.0049497475 + 4e-06 15600 10 1.6608824e-07 2.1e-06 -0.0048374385 + 4e-06 15700 10 1.4780766e-07 2.1e-06 -0.0047226938 + 4e-06 15800 10 1.4899916e-07 2.1e-06 -0.0046055711 + 4e-06 15900 10 1.503635e-07 2.1e-06 -0.0044861293 + 4e-06 16000 10 1.5190069e-07 2.1e-06 -0.0043644286 + 4e-06 16100 10 1.5361071e-07 2.1e-06 -0.0042405303 + 4e-06 16200 10 1.5373505e-07 2.1e-06 -0.0041144968 + 4e-06 16300 10 1.5202036e-07 2.1e-06 -0.0039863915 + 4e-06 16400 10 1.5047851e-07 2.1e-06 -0.0038562789 + 4e-06 16500 10 1.491095e-07 2.1e-06 -0.0037242245 + 4e-06 16600 10 1.4791333e-07 2.1e-06 -0.0035902949 + 4e-06 16700 10 1.4689e-07 2.1e-06 -0.0034545575 + 4e-06 16800 10 1.460395e-07 2.1e-06 -0.0033170806 + 4e-06 16900 10 1.4536185e-07 2.1e-06 -0.0031779335 + 4e-06 17000 10 1.4485704e-07 2.1e-06 -0.0030371862 + 4e-06 17100 10 1.4452507e-07 2.1e-06 -0.0028949095 + 4e-06 17200 10 1.4436594e-07 2.1e-06 -0.0027511752 + 4e-06 17300 10 1.4297672e-07 2.1e-06 -0.0026060556 + 4e-06 17400 10 1.4034469e-07 2.1e-06 -0.0024596238 + 4e-06 17500 10 1.378855e-07 2.1e-06 -0.0023119534 + 4e-06 17600 10 1.3559914e-07 2.1e-06 -0.002163119 + 4e-06 17700 10 1.3348563e-07 2.1e-06 -0.0020131953 + 4e-06 17800 10 1.3154496e-07 2.1e-06 -0.0018622579 + 4e-06 17900 10 1.2977712e-07 2.1e-06 -0.0017103828 + 4e-06 18000 10 1.2659132e-07 2.1e-06 -0.0015576465 + 4e-06 18100 10 1.241758e-07 2.1e-06 -0.0014041259 + 4e-06 18200 10 1.2060433e-07 2.1e-06 -0.0012498983 + 4e-06 18300 10 1.172057e-07 2.1e-06 -0.0010950413 + 4e-06 18400 10 1.1397991e-07 2.1e-06 -0.00093963286 + 4e-06 18500 10 1.1092695e-07 2.1e-06 -0.00078375133 + 4e-06 18600 10 1.0804684e-07 2.1e-06 -0.00062747516 + 4e-06 18700 10 1.0533957e-07 2.1e-06 -0.00047088304 + 4e-06 18800 10 1.0280514e-07 2.1e-06 -0.00031405381 + 4e-06 18900 10 1.0044354e-07 2.1e-06 -0.00015706645 + 4e-06 19000 10 9.8254791e-08 2.1e-06 2.0903119e-17 +Loop time of 0.287179 on 1 procs for 14000 steps with 10 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.049189 | 0.049189 | 0.049189 | 0.0 | 17.13 +Neigh | 0.0057064 | 0.0057064 | 0.0057064 | 0.0 | 1.99 +Comm | 0.00064863 | 0.00064863 | 0.00064863 | 0.0 | 0.23 +Output | 0.00089611 | 0.00089611 | 0.00089611 | 0.0 | 0.31 +Modify | 0.22899 | 0.22899 | 0.22899 | 0.0 | 79.74 +Other | | 0.001749 | | | 0.61 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2 +Ave neighs/atom = 0.2 +Neighbor list builds = 233 +Dangerous builds not checked + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable punch_frequency equal PI/2/(dt*14000) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_lower equal 0.01*sin(${punch_frequency}*elapsed*dt) +variable disp_lower equal 0.01*sin(28.0499344070517*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} +run 14000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 19000 10 9.8254791e-08 2.1e-06 0 + 4e-06 19100 10 9.6238878e-08 2.1e-06 0.00010097765 + 4e-06 19200 10 9.4395806e-08 2.1e-06 0.00020194258 + 4e-06 19300 10 9.2725573e-08 2.1e-06 0.00030288209 + 4e-06 19400 10 9.1228181e-08 2.1e-06 0.00040378347 + 4e-06 19500 10 8.9903628e-08 2.1e-06 0.00050463403 + 4e-06 19600 10 8.8751915e-08 2.1e-06 0.00060542105 + 4e-06 19700 10 6.9553679e-08 2.1e-06 0.00070613186 + 4e-06 19800 10 3.855161e-07 2.1e-06 0.00080675378 + 4e-06 19900 10 3.8006492e-07 2.1e-06 0.00090727414 + 4e-06 20000 10 3.7478659e-07 2.1e-06 0.0010076803 + 4e-06 20100 10 3.6968109e-07 2.1e-06 0.0011079596 + 4e-06 20200 10 3.6474843e-07 2.1e-06 0.0012080994 + 4e-06 20300 10 3.5998861e-07 2.1e-06 0.0013080871 + 4e-06 20400 10 3.5540163e-07 2.1e-06 0.0014079102 + 4e-06 20500 10 3.509875e-07 2.1e-06 0.001507556 + 4e-06 20600 10 3.467462e-07 2.1e-06 0.0016070121 + 4e-06 20700 10 3.4267774e-07 2.1e-06 0.0017062658 + 4e-06 20800 10 3.3878212e-07 2.1e-06 0.0018053047 + 4e-06 20900 10 6.2902098e-07 2.1e-06 0.0019041164 + 4e-06 21000 10 7.1567323e-07 2.1e-06 0.0020026884 + 4e-06 21100 10 7.0670404e-07 2.1e-06 0.0021010083 + 4e-06 21200 10 6.9790769e-07 2.1e-06 0.0021990637 + 4e-06 21300 10 6.8928417e-07 2.1e-06 0.0022968422 + 4e-06 21400 10 6.808335e-07 2.1e-06 0.0023943316 + 4e-06 21500 10 8.228831e-07 2.1e-06 0.0024915196 + 4e-06 21600 10 8.1258059e-07 2.1e-06 0.0025883939 + 4e-06 21700 10 8.0245093e-07 2.1e-06 0.0026849424 + 4e-06 21800 10 7.924941e-07 2.1e-06 0.0027811529 + 4e-06 21900 10 7.8271011e-07 2.1e-06 0.0028770133 + 4e-06 22000 10 7.7309896e-07 2.1e-06 0.0029725116 + 4e-06 22100 10 7.6366066e-07 2.1e-06 0.0030676356 + 4e-06 22200 10 7.5439519e-07 2.1e-06 0.0031623734 + 4e-06 22300 10 9.6736756e-07 2.1e-06 0.0032567132 + 4e-06 22400 10 9.5508751e-07 2.1e-06 0.0033506429 + 4e-06 22500 10 1.146027e-06 2.1e-06 0.0034441509 + 4e-06 22600 10 1.3340747e-06 2.1e-06 0.0035372253 + 4e-06 22700 10 1.3161012e-06 2.1e-06 0.0036298544 + 4e-06 22800 10 1.3780346e-06 2.1e-06 0.0037220265 + 4e-06 22900 10 1.4437449e-06 2.1e-06 0.0038137301 + 4e-06 23000 10 1.4237439e-06 2.1e-06 0.0039049537 + 4e-06 23100 10 1.4039157e-06 2.1e-06 0.0039956856 + 4e-06 23200 10 1.3842603e-06 2.1e-06 0.0040859145 + 4e-06 23300 10 1.3647778e-06 2.1e-06 0.0041756291 + 4e-06 23400 10 1.3454681e-06 2.1e-06 0.004264818 + 4e-06 23500 10 1.3263312e-06 2.1e-06 0.00435347 + 4e-06 23600 10 1.3073672e-06 2.1e-06 0.004441574 + 4e-06 23700 10 1.4224882e-06 2.1e-06 0.0045291188 + 4e-06 23800 10 1.4016962e-06 2.1e-06 0.0046160935 + 4e-06 23900 10 1.381077e-06 2.1e-06 0.0047024871 + 4e-06 24000 10 1.3606307e-06 2.1e-06 0.0047882887 + 4e-06 24100 10 1.3403572e-06 2.1e-06 0.0048734875 + 4e-06 24200 10 1.3202566e-06 2.1e-06 0.0049580728 + 4e-06 24300 10 1.3003288e-06 2.1e-06 0.005042034 + 4e-06 24400 10 1.2805739e-06 2.1e-06 0.0051253604 + 4e-06 24500 10 1.2609917e-06 2.1e-06 0.0052080417 + 4e-06 24600 10 1.2415825e-06 2.1e-06 0.0052900673 + 4e-06 24700 10 1.222346e-06 2.1e-06 0.0053714269 + 4e-06 24800 10 1.2032824e-06 2.1e-06 0.0054521104 + 4e-06 24900 10 1.1843917e-06 2.1e-06 0.0055321075 + 4e-06 25000 10 1.2550315e-06 2.1e-06 0.0056114082 + 4e-06 25100 10 1.2348763e-06 2.1e-06 0.0056900025 + 4e-06 25200 10 1.2148941e-06 2.1e-06 0.0057678805 + 4e-06 25300 10 1.1950846e-06 2.1e-06 0.0058450324 + 4e-06 25400 10 1.175448e-06 2.1e-06 0.0059214485 + 4e-06 25500 10 1.1559842e-06 2.1e-06 0.0059971192 + 4e-06 25600 10 1.1366933e-06 2.1e-06 0.0060720349 + 4e-06 25700 10 1.1175752e-06 2.1e-06 0.0061461862 + 4e-06 25800 10 1.0986299e-06 2.1e-06 0.0062195638 + 4e-06 25900 10 1.0798575e-06 2.1e-06 0.0062921585 + 4e-06 26000 10 1.061258e-06 2.1e-06 0.006363961 + 4e-06 26100 10 9.1373064e-07 2.1e-06 0.0064349624 + 4e-06 26200 10 8.9836765e-07 2.1e-06 0.0065051538 + 4e-06 26300 10 8.8317749e-07 2.1e-06 0.0065745262 + 4e-06 26400 10 8.6816018e-07 2.1e-06 0.006643071 + 4e-06 26500 10 7.2232503e-07 2.1e-06 0.0067107795 + 4e-06 26600 10 7.1072319e-07 2.1e-06 0.0067776432 + 4e-06 26700 10 6.9929419e-07 2.1e-06 0.0068436537 + 4e-06 26800 10 6.8803803e-07 2.1e-06 0.0069088027 + 4e-06 26900 10 6.7695471e-07 2.1e-06 0.0069730819 + 4e-06 27000 10 6.6604423e-07 2.1e-06 0.0070364833 + 4e-06 27100 10 6.5530659e-07 2.1e-06 0.007098999 + 4e-06 27200 10 6.4474179e-07 2.1e-06 0.0071606209 + 4e-06 27300 10 6.3434984e-07 2.1e-06 0.0072213415 + 4e-06 27400 10 6.2413072e-07 2.1e-06 0.0072811529 + 4e-06 27500 10 6.1408444e-07 2.1e-06 0.0073400478 + 4e-06 27600 10 6.04211e-07 2.1e-06 0.0073980187 + 4e-06 27700 10 5.945104e-07 2.1e-06 0.0074550582 + 4e-06 27800 10 5.8498264e-07 2.1e-06 0.0075111593 + 4e-06 27900 10 5.7562772e-07 2.1e-06 0.0075663148 + 4e-06 28000 10 5.6644564e-07 2.1e-06 0.0076205178 + 4e-06 28100 10 5.574364e-07 2.1e-06 0.0076737615 + 4e-06 28200 10 5.486e-07 2.1e-06 0.0077260391 + 4e-06 28300 10 5.3993644e-07 2.1e-06 0.0077773442 + 4e-06 28400 10 5.3144572e-07 2.1e-06 0.0078276702 + 4e-06 28500 10 5.1027539e-07 2.1e-06 0.0078770108 + 4e-06 28600 10 3.5840723e-07 2.1e-06 0.0079253598 + 4e-06 28700 10 3.7060273e-07 2.1e-06 0.0079727111 + 4e-06 28800 10 3.6745652e-07 2.1e-06 0.0080190587 + 4e-06 28900 10 3.6448315e-07 2.1e-06 0.0080643969 + 4e-06 29000 10 3.0843931e-07 2.1e-06 0.0081087198 + 4e-06 29100 10 3.0772799e-07 2.1e-06 0.008152022 + 4e-06 29200 10 3.0718951e-07 2.1e-06 0.0081942979 + 4e-06 29300 10 3.0682387e-07 2.1e-06 0.0082355423 + 4e-06 29400 10 3.0663107e-07 2.1e-06 0.00827575 + 4e-06 29500 10 3.0661111e-07 2.1e-06 0.0083149158 + 4e-06 29600 10 3.0676399e-07 2.1e-06 0.0083530349 + 4e-06 29700 10 3.0708971e-07 2.1e-06 0.0083901025 + 4e-06 29800 10 3.0758827e-07 2.1e-06 0.0084261138 + 4e-06 29900 10 3.0825967e-07 2.1e-06 0.0084610645 + 4e-06 30000 10 3.0910391e-07 2.1e-06 0.00849495 + 4e-06 30100 10 2.7633224e-07 2.1e-06 0.0085277661 + 4e-06 30200 10 2.7917696e-07 2.1e-06 0.0085595086 + 4e-06 30300 10 2.8219452e-07 2.1e-06 0.0085901737 + 4e-06 30400 10 2.8538492e-07 2.1e-06 0.0086197574 + 4e-06 30500 10 2.8874816e-07 2.1e-06 0.0086482559 + 4e-06 30600 10 2.9228424e-07 2.1e-06 0.0086756657 + 4e-06 30700 10 2.9599316e-07 2.1e-06 0.0087019834 + 4e-06 30800 10 2.9987493e-07 2.1e-06 0.0087272057 + 4e-06 30900 10 3.0392953e-07 2.1e-06 0.0087513293 + 4e-06 31000 10 3.0815697e-07 2.1e-06 0.0087743512 + 4e-06 31100 10 3.1255725e-07 2.1e-06 0.0087962686 + 4e-06 31200 10 3.1713037e-07 2.1e-06 0.0088170786 + 4e-06 31300 10 3.2187633e-07 2.1e-06 0.0088367787 + 4e-06 31400 10 3.2679513e-07 2.1e-06 0.0088553663 + 4e-06 31500 10 3.3188677e-07 2.1e-06 0.0088728392 + 4e-06 31600 10 3.3522008e-07 2.1e-06 0.0088891951 + 4e-06 31700 10 3.3129412e-07 2.1e-06 0.0089044319 + 4e-06 31800 10 3.3814673e-07 2.1e-06 0.0089185479 + 4e-06 31900 10 3.7840167e-07 2.1e-06 0.0089315411 + 4e-06 32000 10 3.8178891e-07 2.1e-06 0.0089434099 + 4e-06 32100 10 3.8534899e-07 2.1e-06 0.0089541529 + 4e-06 32200 10 3.8908191e-07 2.1e-06 0.0089637686 + 4e-06 32300 10 4.1410686e-07 2.1e-06 0.008972256 + 4e-06 32400 10 4.1433199e-07 2.1e-06 0.0089796139 + 4e-06 32500 10 4.1472995e-07 2.1e-06 0.0089858413 + 4e-06 32600 10 4.1530076e-07 2.1e-06 0.0089909376 + 4e-06 32700 10 4.1604441e-07 2.1e-06 0.008994902 + 4e-06 32800 10 4.169609e-07 2.1e-06 0.0089977341 + 4e-06 32900 10 4.1805022e-07 2.1e-06 0.0089994335 + 4e-06 33000 10 4.1931239e-07 2.1e-06 0.009 +Loop time of 0.177773 on 1 procs for 14000 steps with 10 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0020062 | 0.0020062 | 0.0020062 | 0.0 | 1.13 +Neigh | 0.00084671 | 0.00084671 | 0.00084671 | 0.0 | 0.48 +Comm | 0.00056289 | 0.00056289 | 0.00056289 | 0.0 | 0.32 +Output | 0.0010356 | 0.0010356 | 0.0010356 | 0.0 | 0.58 +Modify | 0.17178 | 0.17178 | 0.17178 | 0.0 | 96.63 +Other | | 0.001546 | | | 0.87 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3 +Ave neighs/atom = 0.3 +Neighbor list builds = 233 +Dangerous builds not checked + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_lower equal 0.01 +variable disp_upper equal ${dieHeight}*0.9 +variable disp_upper equal 0.01*0.9 +variable max_disp equal ${dieRadius}*0.75 +variable max_disp equal 0.004*0.75 +run ${free_float_steps} +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 33000 10 4.1931239e-07 2.1e-06 0.009 + 4e-06 33100 10 4.207474e-07 2.1e-06 0.009 + 4e-06 33200 10 4.2235525e-07 2.1e-06 0.009 + 4e-06 33300 10 4.2413593e-07 2.1e-06 0.009 + 4e-06 33400 10 4.2608946e-07 2.1e-06 0.009 + 4e-06 33500 10 4.2821583e-07 2.1e-06 0.009 + 4e-06 33600 10 4.3051504e-07 2.1e-06 0.009 + 4e-06 33700 10 4.3298709e-07 2.1e-06 0.009 + 4e-06 33800 10 4.3563197e-07 2.1e-06 0.009 + 4e-06 33900 10 4.384497e-07 2.1e-06 0.009 + 4e-06 34000 10 4.4144027e-07 2.1e-06 0.009 + 4e-06 34100 10 4.4460367e-07 2.1e-06 0.009 + 4e-06 34200 10 4.4793992e-07 2.1e-06 0.009 + 4e-06 34300 10 4.5144901e-07 2.1e-06 0.009 + 4e-06 34400 10 4.5465956e-07 2.1e-06 0.009 + 4e-06 34500 10 4.5470653e-07 2.1e-06 0.009 + 4e-06 34600 10 4.5236426e-07 2.1e-06 0.009 + 4e-06 34700 10 4.5019483e-07 2.1e-06 0.009 + 4e-06 34800 10 4.4819824e-07 2.1e-06 0.009 + 4e-06 34900 10 4.4590448e-07 2.1e-06 0.009 + 4e-06 35000 10 4.4154693e-07 2.1e-06 0.009 + 4e-06 35100 10 4.3736222e-07 2.1e-06 0.009 + 4e-06 35200 10 4.3335035e-07 2.1e-06 0.009 + 4e-06 35300 10 4.2951132e-07 2.1e-06 0.009 + 4e-06 35400 10 4.2584514e-07 2.1e-06 0.009 + 4e-06 35500 10 4.2235179e-07 2.1e-06 0.009 + 4e-06 35600 10 4.1903128e-07 2.1e-06 0.009 + 4e-06 35700 10 4.1034829e-07 2.1e-06 0.009 + 4e-06 35800 10 4.1153836e-07 2.1e-06 0.009 + 4e-06 35900 10 4.0720986e-07 2.1e-06 0.009 + 4e-06 36000 10 4.0259092e-07 2.1e-06 0.009 + 4e-06 36100 10 3.9607992e-07 2.1e-06 0.009 + 4e-06 36200 10 3.8974177e-07 2.1e-06 0.009 + 4e-06 36300 10 3.8357646e-07 2.1e-06 0.009 + 4e-06 36400 10 3.7758398e-07 2.1e-06 0.009 + 4e-06 36500 10 3.7176435e-07 2.1e-06 0.009 + 4e-06 36600 10 3.6611755e-07 2.1e-06 0.009 + 4e-06 36700 10 3.606436e-07 2.1e-06 0.009 + 4e-06 36800 10 3.5534248e-07 2.1e-06 0.009 + 4e-06 36900 10 3.5021421e-07 2.1e-06 0.009 + 4e-06 37000 10 3.4525877e-07 2.1e-06 0.009 + 4e-06 37100 10 3.4047618e-07 2.1e-06 0.009 + 4e-06 37200 10 3.3586643e-07 2.1e-06 0.009 + 4e-06 37300 10 3.3142951e-07 2.1e-06 0.009 + 4e-06 37400 10 3.0307307e-07 2.1e-06 0.009 + 4e-06 37500 10 3.208203e-07 2.1e-06 0.009 + 4e-06 37600 10 3.1480548e-07 2.1e-06 0.009 + 4e-06 37700 10 3.0896349e-07 2.1e-06 0.009 + 4e-06 37800 10 3.0329434e-07 2.1e-06 0.009 + 4e-06 37900 10 2.9779804e-07 2.1e-06 0.009 + 4e-06 38000 10 2.9247457e-07 2.1e-06 0.009 +Loop time of 0.0201013 on 1 procs for 5000 steps with 10 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00055406 | 0.00055406 | 0.00055406 | 0.0 | 2.76 +Neigh | 0.00029074 | 0.00029074 | 0.00029074 | 0.0 | 1.45 +Comm | 0.00017063 | 0.00017063 | 0.00017063 | 0.0 | 0.85 +Output | 0.00023192 | 0.00023192 | 0.00023192 | 0.0 | 1.15 +Modify | 0.018306 | 0.018306 | 0.018306 | 0.0 | 91.07 +Other | | 0.000548 | | | 2.73 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2 +Ave neighs/atom = 0.2 +Neighbor list builds = 83 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 new file mode 100644 index 0000000000..8b9562d59f --- /dev/null +++ b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 @@ -0,0 +1,779 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-581-g384d7f446b-modified) +############################### 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 + +##################### SIMULATION BOUNDING BOX, INSERT PARTICLES, AND INTEGRATION ####################### + +boundary f f f +read_data spheres12.data +Reading data file ... + orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms + read_data CPU = 0.002 seconds +fix integr all nve/sphere + +# create pair group for contact area outputs +group particles_1_12 id 1 12 +2 atoms in group particles_1_12 + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +variable atomRadius equal 0.5 + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +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 damp equal 1.0 + +# linear_history = k_t, x_gamma,t, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt equal 2/7*1000000000*${atomRadius} +variable kt equal 2/7*1000000000*0.5 +variable xgammat equal 0.0 +variable mu_s equal 0.5 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 + +######################################### ADD IN PLANES ################################################ + +variable boxWidth equal 3 +variable halfBoxWidth equal ${boxWidth}/2 +variable halfBoxWidth equal 3/2 + +variable plane_disp equal 0.0 +variable plane_disp_neg equal 0.0 + +region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_pos plane 1.5 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_yz_neg plane -1.5 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_pos plane 0 1.5 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xz_neg plane 0 -1.5 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_pos plane 0 0 1.5 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box +region plane_xy_neg plane 0 0 -1.5 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} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} " +granular mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 + +fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts +fix plane_yz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_yz_pos contacts +fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts +fix plane_yz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_yz_neg contacts +fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts +fix plane_xz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_xz_pos contacts +fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts +fix plane_xz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_xz_neg contacts +fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts +fix plane_xy_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_xy_pos contacts +fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts +fix plane_xy_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 1 damping mdr tangential linear_history 142857142.857143 0 0.5 region plane_xy_neg contacts + +compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] +variable plane_xy_neg_force equal c_plane_xy_neg_force + +compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] +variable plane_xz_neg_force equal c_plane_xz_neg_force + +compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] +variable plane_yz_neg_force equal c_plane_yz_neg_force + +#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no + +######################################## SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke c_1 vol +thermo 100 +thermo_modify lost ignore norm no + +##################################### DEFINE WALL MOVEMENT ################################################# + +variable disp_max equal 0.499 +variable ddisp equal 0.00001 +variable compression_steps equal round(${disp_max}/${ddisp}) +variable compression_steps equal round(0.499/${ddisp}) +variable compression_steps equal round(0.499/1e-05) +variable output_rate equal round(${compression_steps}/100) +variable output_rate equal round(49900/100) + +##################################### SET UP DUMP OUTPUTS #################################################### + +#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 ################################################## + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- 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 + +@Article{zunker2024mechanicallyI, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part I: Utilizing the method of dimensionality reduction}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105492}, +} + +@Article{zunker2024mechanicallyII, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part II: Contact under high compaction—modeling a bulk elastic response}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105493}, +} + +@Article{zunker2025experimentally, + author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken}, + title = {Experimentally validated DEM for large deformation powder compaction: + mechanically-derived contact model and screening of non-physical contacts}, + year = {2025}, + journal = {engrXiv}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 13 13 13 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 74.54 | 74.54 | 74.54 Mbytes + Dt Step Atoms KinEng c_1 Volume + 1e-06 0 12 0 0 8000 +Loop time of 1.135e-06 on 1 procs for 0 steps with 12 atoms + +88.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.135e-06 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 66 +Ave neighs/atom = 5.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +# print out contact area evolution for particles 1 and 12 +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 + +variable plane_disp equal ${ddisp}*elapsed +variable plane_disp equal 1e-05*elapsed +variable plane_disp_neg equal -${ddisp}*elapsed +variable plane_disp_neg equal -1e-05*elapsed + +run ${compression_steps} +run 49900 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 13 13 13 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard + (2) compute pair/local, occasional + attributes: half, newton off, size + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 75.17 | 75.17 | 75.17 Mbytes + Dt Step Atoms KinEng c_1 Volume + 1e-06 0 12 0 0 8000 + 1e-06 100 12 0.00013054111 0 8000 + 1e-06 200 12 0.013855547 0 8000 + 1e-06 300 12 0.14822185 0 8000 + 1e-06 400 12 0.73507149 0 8000 + 1e-06 500 12 2.4874475 0 8000 + 1e-06 600 12 6.7258963 0 8000 + 1e-06 700 12 15.636026 0 8000 + 1e-06 800 12 32.517811 0 8000 + 1e-06 900 12 62.020123 0 8000 + 1e-06 1000 12 110.35576 0 8000 + 1e-06 1100 12 185.492 0 8000 + 1e-06 1200 12 297.31164 0 8000 + 1e-06 1300 12 457.73953 0 8000 + 1e-06 1400 12 680.82988 0 8000 + 1e-06 1500 12 982.80999 0 8000 + 1e-06 1600 12 1382.0767 0 8000 + 1e-06 1700 12 1899.1422 0 8000 + 1e-06 1800 12 2556.5278 0 8000 + 1e-06 1900 12 3378.6026 0 8000 + 1e-06 2000 12 4391.3694 0 8000 + 1e-06 2100 12 5622.1967 0 8000 + 1e-06 2200 12 7099.4998 0 8000 + 1e-06 2300 12 8852.3743 0 8000 + 1e-06 2400 10 6989.9205 0 8000 + 1e-06 2500 10 8429.3452 0 8000 + 1e-06 2600 10 10069.898 0 8000 + 1e-06 2700 10 11924.3 0 8000 + 1e-06 2800 10 14004.078 0 8000 + 1e-06 2900 10 16319.307 0 8000 + 1e-06 3000 10 18878.365 0 8000 + 1e-06 3100 10 21687.702 0 8000 + 1e-06 3200 10 24751.634 0 8000 + 1e-06 3300 10 28072.177 0 8000 + 1e-06 3400 10 31649.069 0 8000 + 1e-06 3500 10 35479.937 0 8000 + 1e-06 3600 10 39560.508 0 8000 + 1e-06 3700 10 43884.837 0 8000 + 1e-06 3800 10 48445.544 0 8000 + 1e-06 3900 10 53234.048 0 8000 + 1e-06 4000 10 58240.786 0 8000 + 1e-06 4100 10 63455.398 0 8000 + 1e-06 4200 10 68866.878 0 8000 + 1e-06 4300 10 74463.666 0 8000 + 1e-06 4400 10 80233.692 0 8000 + 1e-06 4500 10 86164.354 0 8000 + 1e-06 4600 10 92242.435 0 8000 + 1e-06 4700 10 98453.963 0 8000 + 1e-06 4800 10 104784.03 0 8000 + 1e-06 4900 10 111216.58 0 8000 + 1e-06 5000 10 117734.15 0 8000 + 1e-06 5100 10 124317.68 0 8000 + 1e-06 5200 10 130946.27 0 8000 + 1e-06 5300 10 137597 0 8000 + 1e-06 5400 10 144244.91 0 8000 + 1e-06 5500 10 150862.88 0 8000 + 1e-06 5600 10 157421.78 0 8000 + 1e-06 5700 10 163890.67 0 8000 + 1e-06 5800 10 170237.02 0 8000 + 1e-06 5900 10 176427.24 0 8000 + 1e-06 6000 10 182427.1 0 8000 + 1e-06 6100 10 188202.4 0 8000 + 1e-06 6200 10 193719.65 0 8000 + 1e-06 6300 10 198946.82 0 8000 + 1e-06 6400 10 203854.11 0 8000 + 1e-06 6500 10 208414.76 0 8000 + 1e-06 6600 10 212605.82 0 8000 + 1e-06 6700 10 216408.93 0 8000 + 1e-06 6800 10 219811.02 0 8000 + 1e-06 6900 10 222804.99 0 8000 + 1e-06 7000 10 225390.45 0 8000 + 1e-06 7100 10 227574.39 0 8000 + 1e-06 7200 10 229372.23 0 8000 + 1e-06 7300 10 230809.43 0 8000 + 1e-06 7400 10 231925.78 0 8000 + 1e-06 7500 10 232793.77 0 8000 + 1e-06 7600 10 233468.99 0 8000 + 1e-06 7700 10 233964.52 1.1292815e-08 8000 + 1e-06 7800 10 234297.53 3.2638536e-06 8000 + 1e-06 7900 10 234490.97 4.5245711e-05 8000 + 1e-06 8000 10 234575.58 0.00027361033 8000 + 1e-06 8100 10 234598.71 0.001096929 8000 + 1e-06 8200 10 234623.44 0.0034192164 8000 + 1e-06 8300 10 234664.37 0.0089703149 8000 + 1e-06 8400 10 234728.48 0.020734818 8000 + 1e-06 8500 10 234824.44 0.043473962 8000 + 1e-06 8600 10 234962.62 0.084326224 8000 + 1e-06 8700 10 235155.17 0.15346362 8000 + 1e-06 8800 10 235415.94 0.26477255 8000 + 1e-06 8900 10 235760.43 0.43652067 8000 + 1e-06 9000 10 236205.62 0.69196571 8000 + 1e-06 9100 10 236769.75 1.0598579 8000 + 1e-06 9200 10 237472.3 1.5747862 8000 + 1e-06 9300 10 238334.06 2.2773199 8000 + 1e-06 9400 10 239377.46 3.2138993 8000 + 1e-06 9500 10 240626.63 4.4364369 8000 + 1e-06 9600 10 242107.53 6.0015993 8000 + 1e-06 9700 10 243847.86 7.9697503 8000 + 1e-06 9800 10 245876.93 10.403551 8000 + 1e-06 9900 10 248225.31 13.366224 8000 + 1e-06 10000 10 250924.44 16.919517 8000 + 1e-06 10100 8 234934.58 0 8000 + 1e-06 10200 8 235124.58 0 8000 + 1e-06 10300 8 235382.91 0 8000 + 1e-06 10400 8 235723.84 0 8000 + 1e-06 10500 8 236162.16 0 8000 + 1e-06 10600 8 236712.7 0 8000 + 1e-06 10700 8 237389.77 0 8000 + 1e-06 10800 8 238206.63 0 8000 + 1e-06 10900 8 239174.87 0 8000 + 1e-06 11000 8 240303.83 0 8000 + 1e-06 11100 8 241600.1 0 8000 + 1e-06 11200 8 243067 0 8000 + 1e-06 11300 8 244704.22 0 8000 + 1e-06 11400 8 246507.57 0 8000 + 1e-06 11500 8 248468.78 0 8000 + 1e-06 11600 8 250575.55 0 8000 + 1e-06 11700 8 252811.67 0 8000 + 1e-06 11800 6 201540.76 0 8000 + 1e-06 11900 6 203972.8 0 8000 + 1e-06 12000 6 206465.55 0 8000 + 1e-06 12100 6 208991.23 0 8000 + 1e-06 12200 6 211520.76 0 8000 + 1e-06 12300 6 214024.53 0 8000 + 1e-06 12400 6 216473.14 0 8000 + 1e-06 12500 6 218838.23 0 8000 + 1e-06 12600 6 221093.18 0 8000 + 1e-06 12700 6 223213.84 0 8000 + 1e-06 12800 6 225179.08 0 8000 + 1e-06 12900 6 226971.32 0 8000 + 1e-06 13000 6 228576.94 0 8000 + 1e-06 13100 6 229986.52 0 8000 + 1e-06 13200 6 231195.09 0 8000 + 1e-06 13300 6 232202.15 0 8000 + 1e-06 13400 6 233011.77 0 8000 + 1e-06 13500 6 233632.53 0 8000 + 1e-06 13600 6 234077.63 0 8000 + 1e-06 13700 6 234365.12 0 8000 + 1e-06 13800 6 234518.64 0 8000 + 1e-06 13900 6 234569.99 0 8000 + 1e-06 14000 6 234572.25 0 8000 + 1e-06 14100 6 234572.25 0 8000 + 1e-06 14200 6 234572.25 0 8000 + 1e-06 14300 6 234572.25 0 8000 + 1e-06 14400 6 234572.25 0 8000 + 1e-06 14500 6 234572.25 0 8000 + 1e-06 14600 6 234572.25 0 8000 + 1e-06 14700 6 234572.25 0 8000 + 1e-06 14800 6 234572.29 0 8000 + 1e-06 14900 6 234572.53 0 8000 + 1e-06 15000 6 234573.43 0 8000 + 1e-06 15100 6 234575.83 0 8000 + 1e-06 15200 6 234581.15 0 8000 + 1e-06 15300 6 234591.61 0 8000 + 1e-06 15400 6 234610.69 0 8000 + 1e-06 15500 6 234643.46 0 8000 + 1e-06 15600 6 234697 0 8000 + 1e-06 15700 6 234780.66 0 8000 + 1e-06 15800 6 234906.33 0 8000 + 1e-06 15900 6 235088.62 0 8000 + 1e-06 16000 6 235344.92 0 8000 + 1e-06 16100 6 235695.54 0 8000 + 1e-06 16200 6 236163.79 0 8000 + 1e-06 16300 6 236775.81 0 8000 + 1e-06 16400 6 237560.44 0 8000 + 1e-06 16500 6 238548.84 0 8000 + 1e-06 16600 6 239774.02 0 8000 + 1e-06 16700 6 241270.31 0 8000 + 1e-06 16800 6 243072.61 0 8000 + 1e-06 16900 6 245211.28 6.7509561e-05 8000 + 1e-06 17000 6 247685.18 0.0080448801 8000 + 1e-06 17100 6 250497.91 0.088500606 8000 + 1e-06 17200 6 253660.58 0.44413361 8000 + 1e-06 17300 6 257184.97 1.4994335 8000 + 1e-06 17400 6 261081.58 3.9820483 8000 + 1e-06 17500 6 265358.51 9.0005574 8000 + 1e-06 17600 6 270020.73 18.117195 8000 + 1e-06 17700 6 275069.6 33.413964 8000 + 1e-06 17800 6 280502.61 57.550525 8000 + 1e-06 17900 6 286303.62 93.814333 8000 + 1e-06 18000 6 292426.19 146.2099 8000 + 1e-06 18100 6 298823.02 219.66922 8000 + 1e-06 18200 6 305448.57 320.29091 8000 + 1e-06 18300 6 312257.06 455.50977 8000 + 1e-06 18400 6 319203.29 634.16436 8000 + 1e-06 18500 6 326243.62 866.44452 8000 + 1e-06 18600 6 333337.05 1163.7119 8000 + 1e-06 18700 6 340446.07 1538.1992 8000 + 1e-06 18800 6 347537.26 2002.6065 8000 + 1e-06 18900 6 354581.63 2569.6256 8000 + 1e-06 19000 6 361554.66 3251.4317 8000 + 1e-06 19100 6 368436.16 4059.1895 8000 + 1e-06 19200 6 375209.78 5002.6224 8000 + 1e-06 19300 6 381882.2 6109.6539 8000 + 1e-06 19400 6 388474.8 7416.2947 8000 + 1e-06 19500 6 395001.33 8944.9067 8000 + 1e-06 19600 6 401479.91 10717.67 8000 + 1e-06 19700 6 407931.4 12755.438 8000 + 1e-06 19800 6 414377.59 15076.566 8000 + 1e-06 19900 6 420839.43 17695.777 8000 + 1e-06 20000 6 427335.35 20623.111 8000 + 1e-06 20100 6 433879.62 23863.014 8000 + 1e-06 20200 6 440481.15 27413.577 8000 + 1e-06 20300 6 447142.48 31265.951 8000 + 1e-06 20400 6 453859.41 35403.784 8000 + 1e-06 20500 6 460622.17 39801.729 8000 + 1e-06 20600 6 467431.36 44452.106 8000 + 1e-06 20700 6 474330.29 49397.748 8000 + 1e-06 20800 6 481309.26 54624.638 8000 + 1e-06 20900 6 488358.84 60103.827 8000 + 1e-06 21000 6 495475.98 65790.173 8000 + 1e-06 21100 6 502655.34 71632.552 8000 + 1e-06 21200 6 509889.38 77576.424 8000 + 1e-06 21300 6 517172.66 83561.469 8000 + 1e-06 21400 6 524502.62 89522.951 8000 + 1e-06 21500 6 531876.86 95398.198 8000 + 1e-06 21600 6 539294.19 101129.04 8000 + 1e-06 21700 6 546755.8 106663.72 8000 + 1e-06 21800 6 554266.99 111958.45 8000 + 1e-06 21900 6 561839.98 116978.4 8000 + 1e-06 22000 6 569504.77 121698.15 8000 + 1e-06 22100 6 577194.68 126299.67 8000 + 1e-06 22200 6 584793.35 130939.81 8000 + 1e-06 22300 6 592287.59 135570.38 8000 + 1e-06 22400 6 599668.12 140143.02 8000 + 1e-06 22500 6 606930.15 144609.51 8000 + 1e-06 22600 6 614053.56 148921.72 8000 + 1e-06 22700 6 621008.46 153030.89 8000 + 1e-06 22800 6 627801.12 156883.57 8000 + 1e-06 22900 6 634468.16 160420.58 8000 + 1e-06 23000 6 640978.09 163613.12 8000 + 1e-06 23100 6 647287.63 166442.2 8000 + 1e-06 23200 6 653357.63 168893.16 8000 + 1e-06 23300 6 659133.28 170996.37 8000 + 1e-06 23400 6 664395.28 173122 8000 + 1e-06 23500 6 669082.71 175330.06 8000 + 1e-06 23600 6 673190.8 177582.02 8000 + 1e-06 23700 6 676722.56 179839.98 8000 + 1e-06 23800 6 679689.62 182067.03 8000 + 1e-06 23900 6 682113 184227.49 8000 + 1e-06 24000 6 684024.19 186286.94 8000 + 1e-06 24100 6 685466.31 188212.09 8000 + 1e-06 24200 6 686496.31 189970.05 8000 + 1e-06 24300 6 687194.14 191524.49 8000 + 1e-06 24400 6 687664.3 192834.65 8000 + 1e-06 24500 6 687952.12 193892.14 8000 + 1e-06 24600 6 688095.09 194698.81 8000 + 1e-06 24700 6 688136.6 195260.51 8000 + 1e-06 24800 6 688125.44 195586.96 8000 + 1e-06 24900 6 688096.3 195728.68 8000 + 1e-06 25000 6 687921.9 196064.13 8000 + 1e-06 25100 6 687620.45 196683.53 8000 + 1e-06 25200 6 687262.22 197578.87 8000 + 1e-06 25300 6 686921.27 198739.39 8000 + 1e-06 25400 6 686676.56 200150.16 8000 + 1e-06 25500 6 686616.59 201789.73 8000 + 1e-06 25600 6 686864.53 203620.41 8000 + 1e-06 25700 6 687515.07 205612.65 8000 + 1e-06 25800 6 688581.75 207765.95 8000 + 1e-06 25900 6 690068.86 210079.27 8000 + 1e-06 26000 6 691973.66 212549.89 8000 + 1e-06 26100 6 694286.34 215173.38 8000 + 1e-06 26200 6 696990.21 217943.63 8000 + 1e-06 26300 6 700062.02 220852.8 8000 + 1e-06 26400 6 703472.51 223891.43 8000 + 1e-06 26500 6 707187.07 227048.44 8000 + 1e-06 26600 6 711166.57 230311.27 8000 + 1e-06 26700 6 715368.28 233666 8000 + 1e-06 26800 6 719746.83 237097.44 8000 + 1e-06 26900 4 611074.01 219866.64 8000 + 1e-06 27000 4 613405.75 223401.9 8000 + 1e-06 27100 4 615906.25 226962.69 8000 + 1e-06 27200 4 618550.98 230530.7 8000 + 1e-06 27300 4 621314.15 234087.34 8000 + 1e-06 27400 4 624169.04 237613.98 8000 + 1e-06 27500 4 627088.41 241092.16 8000 + 1e-06 27600 4 630045.27 244503.29 8000 + 1e-06 27700 4 633017.68 247822.39 8000 + 1e-06 27800 4 635987.37 251019.87 8000 + 1e-06 27900 4 638936.67 254066.27 8000 + 1e-06 28000 4 641848.81 256932.77 8000 + 1e-06 28100 4 644708.19 259591.65 8000 + 1e-06 28200 4 647500.76 262016.69 8000 + 1e-06 28300 4 650214.19 264183.55 8000 + 1e-06 28400 4 652838.21 266070.17 8000 + 1e-06 28500 4 655364.7 267657.12 8000 + 1e-06 28600 4 657787.94 268927.87 8000 + 1e-06 28700 4 660104.66 269869.08 8000 + 1e-06 28800 4 662314.19 270470.82 8000 + 1e-06 28900 4 664418.47 270726.71 8000 + 1e-06 29000 4 666422.08 270634.03 8000 + 1e-06 29100 4 668332.27 270193.77 8000 + 1e-06 29200 4 670133.21 269455.46 8000 + 1e-06 29300 4 671623.88 268795.91 8000 + 1e-06 29400 4 672777.96 268288.08 8000 + 1e-06 29500 4 673622.53 267917.97 8000 + 1e-06 29600 4 674189.83 267670.08 8000 + 1e-06 29700 4 674518.57 267526.71 8000 + 1e-06 29800 4 674657.04 267466.37 8000 + 1e-06 29900 4 674676.17 267458.04 8000 + 1e-06 30000 4 674676.17 267458.04 8000 + 1e-06 30100 4 674676.17 267458.04 8000 + 1e-06 30200 2 304425.26 84084.197 8000 + 1e-06 30300 2 304425.26 84084.197 8000 + 1e-06 30400 2 304425.26 84084.197 8000 + 1e-06 30500 2 304425.26 84084.197 8000 + 1e-06 30600 2 304425.26 84084.197 8000 + 1e-06 30700 2 304425.26 84084.197 8000 + 1e-06 30800 2 304425.26 84084.197 8000 + 1e-06 30900 2 304425.26 84084.197 8000 + 1e-06 31000 2 304425.26 84084.197 8000 + 1e-06 31100 2 304425.26 84084.197 8000 + 1e-06 31200 2 304425.26 84084.197 8000 + 1e-06 31300 2 304425.26 84084.197 8000 + 1e-06 31400 2 304425.26 84084.197 8000 + 1e-06 31500 2 304425.26 84084.197 8000 + 1e-06 31600 2 304425.26 84084.197 8000 + 1e-06 31700 2 304425.26 84084.197 8000 + 1e-06 31800 2 304425.26 84084.197 8000 + 1e-06 31900 2 304425.26 84084.197 8000 + 1e-06 32000 2 304425.26 84084.197 8000 + 1e-06 32100 2 304425.26 84084.197 8000 + 1e-06 32200 2 304425.26 84084.197 8000 + 1e-06 32300 2 304425.26 84084.197 8000 + 1e-06 32400 2 304425.26 84084.197 8000 + 1e-06 32500 2 304425.26 84084.197 8000 + 1e-06 32600 2 304425.26 84084.197 8000 + 1e-06 32700 2 304425.26 84084.197 8000 + 1e-06 32800 2 304425.26 84084.197 8000 + 1e-06 32900 2 304425.26 84084.197 8000 + 1e-06 33000 2 304425.26 84084.197 8000 + 1e-06 33100 2 304425.26 84084.197 8000 + 1e-06 33200 2 304425.26 84084.197 8000 + 1e-06 33300 2 304425.26 84084.197 8000 + 1e-06 33400 2 304425.26 84084.197 8000 + 1e-06 33500 2 304425.26 84084.197 8000 + 1e-06 33600 2 304425.26 84084.197 8000 + 1e-06 33700 2 304425.26 84084.197 8000 + 1e-06 33800 2 304425.26 84084.197 8000 + 1e-06 33900 2 304425.26 84084.197 8000 + 1e-06 34000 2 304419.46 84084.197 8000 + 1e-06 34100 2 304377.55 84084.224 8000 + 1e-06 34200 2 304278.4 84084.45 8000 + 1e-06 34300 2 304108.46 84085.385 8000 + 1e-06 34400 2 303858.22 84088.048 8000 + 1e-06 34500 2 303521.62 84094.139 8000 + 1e-06 34600 2 303095.91 84106.182 8000 + 1e-06 34700 2 302581.78 84127.634 8000 + 1e-06 34800 2 301983.37 84162.962 8000 + 1e-06 34900 2 301308.35 84217.674 8000 + 1e-06 35000 2 300567.85 84298.29 8000 + 1e-06 35100 2 299776.31 84412.267 8000 + 1e-06 35200 2 298951.17 84567.862 8000 + 1e-06 35300 2 298112.52 84773.935 8000 + 1e-06 35400 2 297282.57 85039.703 8000 + 1e-06 35500 2 296485.02 85374.448 8000 + 1e-06 35600 2 295744.34 85787.18 8000 + 1e-06 35700 2 295085 86286.286 8000 + 1e-06 35800 2 294530.68 86879.159 8000 + 1e-06 35900 0 0 0 8000 + 1e-06 36000 0 0 0 8000 + 1e-06 36100 0 0 0 8000 + 1e-06 36200 0 0 0 8000 + 1e-06 36300 0 0 0 8000 + 1e-06 36400 0 0 0 8000 + 1e-06 36500 0 0 0 8000 + 1e-06 36600 0 0 0 8000 + 1e-06 36700 0 0 0 8000 + 1e-06 36800 0 0 0 8000 + 1e-06 36900 0 0 0 8000 + 1e-06 37000 0 0 0 8000 + 1e-06 37100 0 0 0 8000 + 1e-06 37200 0 0 0 8000 + 1e-06 37300 0 0 0 8000 + 1e-06 37400 0 0 0 8000 + 1e-06 37500 0 0 0 8000 + 1e-06 37600 0 0 0 8000 + 1e-06 37700 0 0 0 8000 + 1e-06 37800 0 0 0 8000 + 1e-06 37900 0 0 0 8000 + 1e-06 38000 0 0 0 8000 + 1e-06 38100 0 0 0 8000 + 1e-06 38200 0 0 0 8000 + 1e-06 38300 0 0 0 8000 + 1e-06 38400 0 0 0 8000 + 1e-06 38500 0 0 0 8000 + 1e-06 38600 0 0 0 8000 + 1e-06 38700 0 0 0 8000 + 1e-06 38800 0 0 0 8000 + 1e-06 38900 0 0 0 8000 + 1e-06 39000 0 0 0 8000 + 1e-06 39100 0 0 0 8000 + 1e-06 39200 0 0 0 8000 + 1e-06 39300 0 0 0 8000 + 1e-06 39400 0 0 0 8000 + 1e-06 39500 0 0 0 8000 + 1e-06 39600 0 0 0 8000 + 1e-06 39700 0 0 0 8000 + 1e-06 39800 0 0 0 8000 + 1e-06 39900 0 0 0 8000 + 1e-06 40000 0 0 0 8000 + 1e-06 40100 0 0 0 8000 + 1e-06 40200 0 0 0 8000 + 1e-06 40300 0 0 0 8000 + 1e-06 40400 0 0 0 8000 + 1e-06 40500 0 0 0 8000 + 1e-06 40600 0 0 0 8000 + 1e-06 40700 0 0 0 8000 + 1e-06 40800 0 0 0 8000 + 1e-06 40900 0 0 0 8000 + 1e-06 41000 0 0 0 8000 + 1e-06 41100 0 0 0 8000 + 1e-06 41200 0 0 0 8000 + 1e-06 41300 0 0 0 8000 + 1e-06 41400 0 0 0 8000 + 1e-06 41500 0 0 0 8000 + 1e-06 41600 0 0 0 8000 + 1e-06 41700 0 0 0 8000 + 1e-06 41800 0 0 0 8000 + 1e-06 41900 0 0 0 8000 + 1e-06 42000 0 0 0 8000 + 1e-06 42100 0 0 0 8000 + 1e-06 42200 0 0 0 8000 + 1e-06 42300 0 0 0 8000 + 1e-06 42400 0 0 0 8000 + 1e-06 42500 0 0 0 8000 + 1e-06 42600 0 0 0 8000 + 1e-06 42700 0 0 0 8000 + 1e-06 42800 0 0 0 8000 + 1e-06 42900 0 0 0 8000 + 1e-06 43000 0 0 0 8000 + 1e-06 43100 0 0 0 8000 + 1e-06 43200 0 0 0 8000 + 1e-06 43300 0 0 0 8000 + 1e-06 43400 0 0 0 8000 + 1e-06 43500 0 0 0 8000 + 1e-06 43600 0 0 0 8000 + 1e-06 43700 0 0 0 8000 + 1e-06 43800 0 0 0 8000 + 1e-06 43900 0 0 0 8000 + 1e-06 44000 0 0 0 8000 + 1e-06 44100 0 0 0 8000 + 1e-06 44200 0 0 0 8000 + 1e-06 44300 0 0 0 8000 + 1e-06 44400 0 0 0 8000 + 1e-06 44500 0 0 0 8000 + 1e-06 44600 0 0 0 8000 + 1e-06 44700 0 0 0 8000 + 1e-06 44800 0 0 0 8000 + 1e-06 44900 0 0 0 8000 + 1e-06 45000 0 0 0 8000 + 1e-06 45100 0 0 0 8000 + 1e-06 45200 0 0 0 8000 + 1e-06 45300 0 0 0 8000 + 1e-06 45400 0 0 0 8000 + 1e-06 45500 0 0 0 8000 + 1e-06 45600 0 0 0 8000 + 1e-06 45700 0 0 0 8000 + 1e-06 45800 0 0 0 8000 + 1e-06 45900 0 0 0 8000 + 1e-06 46000 0 0 0 8000 + 1e-06 46100 0 0 0 8000 + 1e-06 46200 0 0 0 8000 + 1e-06 46300 0 0 0 8000 + 1e-06 46400 0 0 0 8000 + 1e-06 46500 0 0 0 8000 + 1e-06 46600 0 0 0 8000 + 1e-06 46700 0 0 0 8000 + 1e-06 46800 0 0 0 8000 + 1e-06 46900 0 0 0 8000 + 1e-06 47000 0 0 0 8000 + 1e-06 47100 0 0 0 8000 + 1e-06 47200 0 0 0 8000 + 1e-06 47300 0 0 0 8000 + 1e-06 47400 0 0 0 8000 + 1e-06 47500 0 0 0 8000 + 1e-06 47600 0 0 0 8000 + 1e-06 47700 0 0 0 8000 + 1e-06 47800 0 0 0 8000 + 1e-06 47900 0 0 0 8000 + 1e-06 48000 0 0 0 8000 + 1e-06 48100 0 0 0 8000 + 1e-06 48200 0 0 0 8000 + 1e-06 48300 0 0 0 8000 + 1e-06 48400 0 0 0 8000 + 1e-06 48500 0 0 0 8000 + 1e-06 48600 0 0 0 8000 + 1e-06 48700 0 0 0 8000 + 1e-06 48800 0 0 0 8000 + 1e-06 48900 0 0 0 8000 + 1e-06 49000 0 0 0 8000 + 1e-06 49100 0 0 0 8000 + 1e-06 49200 0 0 0 8000 + 1e-06 49300 0 0 0 8000 + 1e-06 49400 0 0 0 8000 + 1e-06 49500 0 0 0 8000 + 1e-06 49600 0 0 0 8000 + 1e-06 49700 0 0 0 8000 + 1e-06 49800 0 0 0 8000 + 1e-06 49900 0 0 0 8000 +Loop time of 0.419125 on 1 procs for 49900 steps with 0 atoms + +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.015815 | 0.015815 | 0.015815 | 0.0 | 3.77 +Neigh | 1.795e-05 | 1.795e-05 | 1.795e-05 | 0.0 | 0.00 +Comm | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.36 +Output | 0.0024194 | 0.0024194 | 0.0024194 | 0.0 | 0.58 +Modify | 0.3932 | 0.3932 | 0.3932 | 0.0 | 93.81 +Other | | 0.006155 | | | 1.47 + +Nlocal: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 0e9a5ada7f..08e3698be5 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -154,27 +154,27 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) norm_model2 = dynamic_cast(fix->model->normal_model); - if (norm_model && norm_model2 && (norm_model->E != norm_model2->E)) + if (norm_model && norm_model2 && fabs(norm_model->E - norm_model2->E) > EPSILON) error->all( FLERR, Error::NOLASTLINE, "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) + if (fabs(norm_model->nu - norm_model2->nu) > EPSILON) error->all( FLERR, Error::NOLASTLINE, "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) + if (fabs(norm_model->Y - norm_model2->Y) > EPSILON) error->all( FLERR, Error::NOLASTLINE, "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) + if (fabs(norm_model->psi_b - norm_model2->psi_b) > EPSILON) error->all(FLERR, Error::NOLASTLINE, "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) + if (fabs(norm_model->CoR - norm_model2->CoR) > EPSILON) error->all(FLERR, Error::NOLASTLINE, "Coefficient of restitution in pair style, {}, does not agree with value {} in " "fix gran/wall/region", @@ -243,18 +243,19 @@ void FixGranularMDR::pre_force(int) if (update->setupflag && (!new_atom)) continue; const double R = radius[i]; + const double Rsq = R * R; 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]; + const double Vgeoi = 4.0 / 3.0 * MY_PI * Rsq * R - 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]; + Atot[i] = 4.0 * MY_PI * Rsq + Atot_sum[i]; psi[i] = (Atot[i] - Acon1[i]) / Atot[i]; if (psi_b_coeff < psi[i]) { double w_confinement; - ( psi[i] > 0.1 ) ? w_confinement = 1.0/(1.0 + exp(-75.0*(psi[i]-0.2))) : w_confinement = 0.0; - const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0))*w_confinement, 0.0); + ( psi[i] > 0.1 ) ? w_confinement = 1.0 / (1.0 + exp(-75.0 * (psi[i] - 0.2))) : w_confinement = 0.0; + const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * Rsq) * w_confinement, 0.0); const double N_window = 10.0; if (dR > 0.0) dRavg[i] += (dR - dRavg[i]) / N_window; diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index 1e233de38e..1c62c92c76 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -13,6 +13,7 @@ #include "gran_sub_mod_damping.h" +#include "error.h" #include "gran_sub_mod_normal.h" #include "fix_granular_mdr.h" #include "granular_model.h" @@ -185,10 +186,18 @@ GranSubModDampingMDR::GranSubModDampingMDR(GranularModel *gm, LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ +void GranSubModDampingMDR::init() +{ + if (gm->normal_model->name != "mdr") + error->all(FLERR, "Damping mdr can only be used with mdr normal model"); +} + +/* ---------------------------------------------------------------------- */ + double GranSubModDampingMDR::calculate_forces() { using namespace Granular_MDR_NS; double *history = & gm->history[gm->normal_model->history_index]; damp_prefactor = damp * history[DAMP_SCALE]; return -damp_prefactor * gm->vnnr; -} \ No newline at end of file +} diff --git a/src/GRANULAR/gran_sub_mod_damping.h b/src/GRANULAR/gran_sub_mod_damping.h index 06aabbc5ca..cd7ee3bf1a 100644 --- a/src/GRANULAR/gran_sub_mod_damping.h +++ b/src/GRANULAR/gran_sub_mod_damping.h @@ -49,7 +49,6 @@ namespace Granular_NS { class GranSubModDampingNone : public GranSubModDamping { public: GranSubModDampingNone(class GranularModel *, class LAMMPS *); - void init() override{}; double calculate_forces() override; }; @@ -99,6 +98,7 @@ namespace Granular_NS { class GranSubModDampingMDR : public GranSubModDamping { public: GranSubModDampingMDR(class GranularModel *, class LAMMPS *); + void init() override; double calculate_forces() override; }; diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index f27057e5b2..5683f54fc2 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -978,7 +978,6 @@ double GranSubModNormalMDR::calculate_forces() return F; } - /* ---------------------------------------------------------------------- */ double GranSubModNormalMDR::calculate_nonadhesive_mdr_force(double delta, double Ainv, double Eeff, double A, double B)