diff --git a/examples/granular/log.4Feb25.tableting.200.g++.1 b/examples/granular/log.4Feb25.tableting.200.g++.1 index 818198ccd7..c164f3dbee 100644 --- a/examples/granular/log.4Feb25.tableting.200.g++.1 +++ b/examples/granular/log.4Feb25.tableting.200.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-583-g3d4b57d7fd-modified) +LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified) ##################################### SIMULATION SETTINGS ################################################### atom_style sphere 1 @@ -20,7 +20,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 200 atoms - read_data CPU = 0.003 seconds + read_data CPU = 0.024 seconds #################################### ADD DIE AND ATOM PARAMETERIZATION ###################################### @@ -44,8 +44,9 @@ 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 +variable damp equal 0.2 +variable damp_type equal 1 # linear_history = k_t, x_gammat, mu_s variable kt equal 2/7*${YoungsModulus}*${atomRadius} @@ -67,38 +68,40 @@ 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 +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 0.2 damping mdr ${damp_type} 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 ${damp_type} 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 0.2 damping mdr ${damp_type} 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 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 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 variable dieHeight2 equal 2*${dieHeight} variable dieHeight2 equal 2*0.01 @@ -111,11 +114,11 @@ 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 lowerPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 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 upperPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 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 +fix die all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 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 @@ -173,8 +176,9 @@ Your simulation uses code contributions which should be cited: 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}, + journal = {Powder Technology}, year = {2025}, - journal = {engrXiv}, + pages = {120972}, } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -195,9 +199,9 @@ Neighbor list info ... 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 7.84e-07 on 1 procs for 0 steps with 200 atoms +Loop time of 7.43e-07 on 1 procs for 0 steps with 200 atoms -127.6% CPU use with 1 MPI tasks x no OpenMP threads +134.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -207,7 +211,7 @@ 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 | | 7.84e-07 | | |100.00 +Other | | 7.43e-07 | | |100.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -263,78 +267,78 @@ 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 6.3722236e-09 2.1e-06 0 - 4e-06 300 200 1.4211064e-08 2.1e-06 0 - 4e-06 400 200 2.5258679e-08 2.1e-06 0 - 4e-06 500 200 3.9464769e-08 2.1e-06 0 - 4e-06 600 200 5.6825967e-08 2.1e-06 0 - 4e-06 700 200 7.7344469e-08 2.1e-06 0 - 4e-06 800 200 1.0060974e-07 2.1e-06 0 - 4e-06 900 200 1.2653591e-07 2.1e-06 0 - 4e-06 1000 200 1.5569212e-07 2.1e-06 0 - 4e-06 1100 200 1.8742647e-07 2.1e-06 0 - 4e-06 1200 200 2.215525e-07 2.1e-06 0 - 4e-06 1300 200 2.5959327e-07 2.1e-06 0 - 4e-06 1400 200 3.010369e-07 2.1e-06 0 - 4e-06 1500 200 3.4166871e-07 2.1e-06 0 - 4e-06 1600 200 3.8173997e-07 2.1e-06 0 - 4e-06 1700 200 4.2263596e-07 2.1e-06 0 - 4e-06 1800 200 4.6542919e-07 2.1e-06 0 - 4e-06 1900 200 5.1316032e-07 2.1e-06 0 - 4e-06 2000 200 5.6390086e-07 2.1e-06 0 - 4e-06 2100 200 6.1282692e-07 2.1e-06 0 - 4e-06 2200 200 6.6871978e-07 2.1e-06 0 - 4e-06 2300 200 7.2432957e-07 2.1e-06 0 - 4e-06 2400 200 7.7356329e-07 2.1e-06 0 - 4e-06 2500 200 8.3121212e-07 2.1e-06 0 - 4e-06 2600 200 8.9285402e-07 2.1e-06 0 - 4e-06 2700 200 9.5056709e-07 2.1e-06 0 - 4e-06 2800 200 1.0078859e-06 2.1e-06 0 - 4e-06 2900 200 1.0583726e-06 2.1e-06 0 - 4e-06 3000 200 1.1128777e-06 2.1e-06 0 - 4e-06 3100 200 1.149994e-06 2.1e-06 0 - 4e-06 3200 200 1.2038821e-06 2.1e-06 0 - 4e-06 3300 200 1.2266858e-06 2.1e-06 0 - 4e-06 3400 200 1.2785607e-06 2.1e-06 0 - 4e-06 3500 200 1.3382357e-06 2.1e-06 0 - 4e-06 3600 200 1.3864259e-06 2.1e-06 0 - 4e-06 3700 200 1.4382735e-06 2.1e-06 0 - 4e-06 3800 200 1.4261443e-06 2.1e-06 0 - 4e-06 3900 200 1.4409345e-06 2.1e-06 0 - 4e-06 4000 200 1.4794449e-06 2.1e-06 0 - 4e-06 4100 200 1.4696815e-06 2.1e-06 0 - 4e-06 4200 200 1.4980192e-06 2.1e-06 0 - 4e-06 4300 200 1.5093101e-06 2.1e-06 0 - 4e-06 4400 200 1.527165e-06 2.1e-06 0 - 4e-06 4500 200 1.5514338e-06 2.1e-06 0 - 4e-06 4600 200 1.5939536e-06 2.1e-06 0 - 4e-06 4700 200 1.6017087e-06 2.1e-06 0 - 4e-06 4800 200 1.5835827e-06 2.1e-06 0 - 4e-06 4900 200 1.5646707e-06 2.1e-06 0 - 4e-06 5000 200 1.5869167e-06 2.1e-06 0 -Loop time of 0.894952 on 1 procs for 5000 steps with 200 atoms + 4e-06 200 200 6.3750614e-09 2.1e-06 0 + 4e-06 300 200 1.4225143e-08 2.1e-06 0 + 4e-06 400 200 2.5255561e-08 2.1e-06 0 + 4e-06 500 200 3.947508e-08 2.1e-06 0 + 4e-06 600 200 5.6839079e-08 2.1e-06 0 + 4e-06 700 200 7.7346494e-08 2.1e-06 0 + 4e-06 800 200 1.0075645e-07 2.1e-06 0 + 4e-06 900 200 1.2660105e-07 2.1e-06 0 + 4e-06 1000 200 1.5571123e-07 2.1e-06 0 + 4e-06 1100 200 1.8785107e-07 2.1e-06 0 + 4e-06 1200 200 2.2200974e-07 2.1e-06 0 + 4e-06 1300 200 2.6009223e-07 2.1e-06 0 + 4e-06 1400 200 3.0148646e-07 2.1e-06 0 + 4e-06 1500 200 3.4269724e-07 2.1e-06 0 + 4e-06 1600 200 3.8502938e-07 2.1e-06 0 + 4e-06 1700 200 4.2763891e-07 2.1e-06 0 + 4e-06 1800 200 4.6779321e-07 2.1e-06 0 + 4e-06 1900 200 5.1285578e-07 2.1e-06 0 + 4e-06 2000 200 5.6630973e-07 2.1e-06 0 + 4e-06 2100 200 6.1904302e-07 2.1e-06 0 + 4e-06 2200 200 6.7462868e-07 2.1e-06 0 + 4e-06 2300 200 7.3066636e-07 2.1e-06 0 + 4e-06 2400 200 7.7407334e-07 2.1e-06 0 + 4e-06 2500 200 8.3353557e-07 2.1e-06 0 + 4e-06 2600 200 9.0017986e-07 2.1e-06 0 + 4e-06 2700 200 9.5154909e-07 2.1e-06 0 + 4e-06 2800 200 1.0110977e-06 2.1e-06 0 + 4e-06 2900 200 1.0661364e-06 2.1e-06 0 + 4e-06 3000 200 1.1226841e-06 2.1e-06 0 + 4e-06 3100 200 1.1703917e-06 2.1e-06 0 + 4e-06 3200 200 1.2254551e-06 2.1e-06 0 + 4e-06 3300 200 1.2239859e-06 2.1e-06 0 + 4e-06 3400 200 1.273437e-06 2.1e-06 0 + 4e-06 3500 200 1.3357598e-06 2.1e-06 0 + 4e-06 3600 200 1.3949477e-06 2.1e-06 0 + 4e-06 3700 200 1.459988e-06 2.1e-06 0 + 4e-06 3800 200 1.5053806e-06 2.1e-06 0 + 4e-06 3900 200 1.4952453e-06 2.1e-06 0 + 4e-06 4000 200 1.5037857e-06 2.1e-06 0 + 4e-06 4100 200 1.5225204e-06 2.1e-06 0 + 4e-06 4200 200 1.5375323e-06 2.1e-06 0 + 4e-06 4300 200 1.5552328e-06 2.1e-06 0 + 4e-06 4400 200 1.581097e-06 2.1e-06 0 + 4e-06 4500 200 1.6066427e-06 2.1e-06 0 + 4e-06 4600 200 1.6061944e-06 2.1e-06 0 + 4e-06 4700 200 1.6110891e-06 2.1e-06 0 + 4e-06 4800 200 1.6072997e-06 2.1e-06 0 + 4e-06 4900 200 1.5907992e-06 2.1e-06 0 + 4e-06 5000 200 1.5501104e-06 2.1e-06 0 +Loop time of 0.592588 on 1 procs for 5000 steps with 200 atoms -99.7% CPU use with 1 MPI tasks x no OpenMP threads +99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.33414 | 0.33414 | 0.33414 | 0.0 | 37.34 -Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.56 -Comm | 0.00055911 | 0.00055911 | 0.00055911 | 0.0 | 0.06 -Output | 0.00042257 | 0.00042257 | 0.00042257 | 0.0 | 0.05 -Modify | 0.54341 | 0.54341 | 0.54341 | 0.0 | 60.72 -Other | | 0.002439 | | | 0.27 +Pair | 0.20465 | 0.20465 | 0.20465 | 0.0 | 34.53 +Neigh | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.24 +Comm | 0.00037594 | 0.00037594 | 0.00037594 | 0.0 | 0.06 +Output | 0.00037454 | 0.00037454 | 0.00037454 | 0.0 | 0.06 +Modify | 0.37295 | 0.37295 | 0.37295 | 0.0 | 62.93 +Other | | 0.0009914 | | | 0.17 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: 1663 ave 1663 max 1663 min +Neighs: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1663 -Ave neighs/atom = 8.315 +Total # of neighbors = 1632 +Ave neighs/atom = 8.16 Neighbor list builds = 83 Dangerous builds not checked @@ -352,170 +356,170 @@ 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 200 1.5869167e-06 2.1e-06 0 - 4e-06 5100 200 1.533415e-06 2.1e-06 -0.00015706645 - 4e-06 5200 200 1.5210118e-06 2.1e-06 -0.00031405381 - 4e-06 5300 200 1.4717654e-06 2.1e-06 -0.00047088304 - 4e-06 5400 200 1.3867583e-06 2.1e-06 -0.00062747516 - 4e-06 5500 200 1.3210172e-06 2.1e-06 -0.00078375133 - 4e-06 5600 200 1.2694854e-06 2.1e-06 -0.00093963286 - 4e-06 5700 200 1.210939e-06 2.1e-06 -0.0010950413 - 4e-06 5800 200 1.1030246e-06 2.1e-06 -0.0012498983 - 4e-06 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1.6673022e-07 2.1e-06 -0.0062370457 + 4e-06 14200 200 2.0206568e-08 2.1e-06 -0.0061641687 + 4e-06 14300 200 5.6062261e-09 2.1e-06 -0.0060881879 + 4e-06 14400 200 4.5198973e-09 2.1e-06 -0.0060091416 + 4e-06 14500 200 2.5522353e-09 2.1e-06 -0.0059270694 + 4e-06 14600 200 9.091094e-10 2.1e-06 -0.0058420128 + 4e-06 14700 200 1.3992806e-10 2.1e-06 -0.0057540145 + 4e-06 14800 200 1.0208666e-11 2.1e-06 -0.005663119 + 4e-06 14900 200 8.4078334e-11 2.1e-06 -0.0055693718 + 4e-06 15000 200 1.2567311e-10 2.1e-06 -0.0054728204 + 4e-06 15100 200 5.2285722e-10 2.1e-06 -0.0053735132 + 4e-06 15200 200 1.5839179e-10 2.1e-06 -0.0052715003 + 4e-06 15300 200 3.2283374e-11 2.1e-06 -0.005166833 + 4e-06 15400 200 2.9516435e-12 2.1e-06 -0.005059564 + 4e-06 15500 200 1.0302118e-11 2.1e-06 -0.0049497475 + 4e-06 15600 200 1.7289975e-11 2.1e-06 -0.0048374385 + 4e-06 15700 200 1.4850209e-11 2.1e-06 -0.0047226938 + 4e-06 15800 200 8.0260964e-12 2.1e-06 -0.0046055711 + 4e-06 15900 200 2.616591e-12 2.1e-06 -0.0044861293 + 4e-06 16000 200 3.0793261e-13 2.1e-06 -0.0043644286 + 4e-06 16100 200 4.9187696e-13 2.1e-06 -0.0042405303 + 4e-06 16200 200 3.9849142e-13 2.1e-06 -0.0041144968 + 4e-06 16300 200 5.2823345e-13 2.1e-06 -0.0039863915 + 4e-06 16400 200 3.9902725e-13 2.1e-06 -0.0038562789 + 4e-06 16500 200 1.9259043e-13 2.1e-06 -0.0037242245 + 4e-06 16600 200 5.3557316e-14 2.1e-06 -0.0035902949 + 4e-06 16700 200 3.7734621e-15 2.1e-06 -0.0034545575 + 4e-06 16800 200 3.0867115e-15 2.1e-06 -0.0033170806 + 4e-06 16900 200 1.1841579e-14 2.1e-06 -0.0031779335 + 4e-06 17000 200 1.3850503e-14 2.1e-06 -0.0030371862 + 4e-06 17100 200 9.8491914e-15 2.1e-06 -0.0028949095 + 4e-06 17200 200 4.7140149e-15 2.1e-06 -0.0027511752 + 4e-06 17300 200 1.3440466e-15 2.1e-06 -0.0026060556 + 4e-06 17400 200 1.0627828e-16 2.1e-06 -0.0024596238 + 4e-06 17500 200 6.2015781e-17 2.1e-06 -0.0023119534 + 4e-06 17600 200 2.8723007e-16 2.1e-06 -0.002163119 + 4e-06 17700 200 3.6601367e-16 2.1e-06 -0.0020131953 + 4e-06 17800 200 2.7862312e-16 2.1e-06 -0.0018622579 + 4e-06 17900 200 1.4268051e-16 2.1e-06 -0.0017103828 + 4e-06 18000 200 4.5443603e-17 2.1e-06 -0.0015576465 + 4e-06 18100 200 5.2330376e-18 2.1e-06 -0.0014041259 + 4e-06 18200 200 7.3566254e-19 2.1e-06 -0.0012498983 + 4e-06 18300 200 6.5880468e-18 2.1e-06 -0.0010950413 + 4e-06 18400 200 9.5744931e-18 2.1e-06 -0.00093963286 + 4e-06 18500 200 7.8604487e-18 2.1e-06 -0.00078375133 + 4e-06 18600 200 4.3166295e-18 2.1e-06 -0.00062747516 + 4e-06 18700 200 1.5188792e-18 2.1e-06 -0.00047088304 + 4e-06 18800 200 2.3221067e-19 2.1e-06 -0.00031405381 + 4e-06 18900 200 4.7558964e-21 2.1e-06 -0.00015706645 + 4e-06 19000 200 1.4567292e-19 2.1e-06 2.0903119e-17 +Loop time of 6.96616 on 1 procs for 14000 steps with 200 atoms -99.6% CPU use with 1 MPI tasks x no OpenMP threads +99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.3814 | 5.3814 | 5.3814 | 0.0 | 56.75 -Neigh | 0.04326 | 0.04326 | 0.04326 | 0.0 | 0.46 -Comm | 0.0018574 | 0.0018574 | 0.0018574 | 0.0 | 0.02 -Output | 0.0018533 | 0.0018533 | 0.0018533 | 0.0 | 0.02 -Modify | 4.047 | 4.047 | 4.047 | 0.0 | 42.68 -Other | | 0.006661 | | | 0.07 +Pair | 3.8534 | 3.8534 | 3.8534 | 0.0 | 55.32 +Neigh | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.56 +Comm | 0.0015081 | 0.0015081 | 0.0015081 | 0.0 | 0.02 +Output | 0.0018007 | 0.0018007 | 0.0018007 | 0.0 | 0.03 +Modify | 3.0668 | 3.0668 | 3.0668 | 0.0 | 44.02 +Other | | 0.003851 | | | 0.06 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: 3146 ave 3146 max 3146 min +Neighs: 3031 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3146 -Ave neighs/atom = 15.73 +Total # of neighbors = 3031 +Ave neighs/atom = 15.155 Neighbor list builds = 233 Dangerous builds not checked @@ -532,170 +536,170 @@ run 14000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes Dt Step Atoms KinEng Volume v_disp_upper - 4e-06 19000 200 1.2385845e-14 2.1e-06 0 - 4e-06 19100 200 1.2261513e-05 2.1e-06 0.00010097765 - 4e-06 19200 200 1.668842e-05 2.1e-06 0.00020194258 - 4e-06 19300 200 8.188349e-06 2.1e-06 0.00030288209 - 4e-06 19400 200 3.786144e-06 2.1e-06 0.00040378347 - 4e-06 19500 200 9.574368e-06 2.1e-06 0.00050463403 - 4e-06 19600 200 1.1344815e-05 2.1e-06 0.00060542105 - 4e-06 19700 200 5.9381813e-06 2.1e-06 0.00070613186 - 4e-06 19800 200 6.6666301e-06 2.1e-06 0.00080675378 - 4e-06 19900 200 1.090387e-05 2.1e-06 0.00090727414 - 4e-06 20000 200 7.740567e-06 2.1e-06 0.0010076803 - 4e-06 20100 200 6.2375154e-06 2.1e-06 0.0011079596 - 4e-06 20200 200 9.3040254e-06 2.1e-06 0.0012080994 - 4e-06 20300 200 8.9696433e-06 2.1e-06 0.0013080871 - 4e-06 20400 200 6.5727278e-06 2.1e-06 0.0014079102 - 4e-06 20500 200 7.762698e-06 2.1e-06 0.001507556 - 4e-06 20600 200 9.2433982e-06 2.1e-06 0.0016070121 - 4e-06 20700 200 7.3505514e-06 2.1e-06 0.0017062658 - 4e-06 20800 200 6.9601084e-06 2.1e-06 0.0018053047 - 4e-06 20900 200 8.6605025e-06 2.1e-06 0.0019041164 - 4e-06 21000 200 8.0661649e-06 2.1e-06 0.0020026884 - 4e-06 21100 200 6.9330037e-06 2.1e-06 0.0021010083 - 4e-06 21200 200 7.8802994e-06 2.1e-06 0.0021990637 - 4e-06 21300 200 8.12707e-06 2.1e-06 0.0022968422 - 4e-06 21400 200 7.1184483e-06 2.1e-06 0.0023943316 - 4e-06 21500 200 7.3747722e-06 2.1e-06 0.0024915196 - 4e-06 21600 200 7.941038e-06 2.1e-06 0.0025883939 - 4e-06 21700 200 7.2906871e-06 2.1e-06 0.0026849424 - 4e-06 21800 200 7.0584615e-06 2.1e-06 0.0027811529 - 4e-06 21900 200 7.6303484e-06 2.1e-06 0.0028770133 - 4e-06 22000 200 7.3276603e-06 2.1e-06 0.0029725116 - 4e-06 22100 200 7.0392936e-06 2.1e-06 0.0030676356 - 4e-06 22200 200 7.1860378e-06 2.1e-06 0.0031623734 - 4e-06 22300 200 7.1628093e-06 2.1e-06 0.0032567132 - 4e-06 22400 200 6.9556524e-06 2.1e-06 0.0033506429 - 4e-06 22500 200 6.9109402e-06 2.1e-06 0.0034441509 - 4e-06 22600 200 6.981937e-06 2.1e-06 0.0035372253 - 4e-06 22700 200 6.8009271e-06 2.1e-06 0.0036298544 - 4e-06 22800 200 6.6923037e-06 2.1e-06 0.0037220265 - 4e-06 22900 200 6.7438993e-06 2.1e-06 0.0038137301 - 4e-06 23000 200 6.6280705e-06 2.1e-06 0.0039049537 - 4e-06 23100 200 6.4659616e-06 2.1e-06 0.0039956856 - 4e-06 23200 200 6.486839e-06 2.1e-06 0.0040859145 - 4e-06 23300 200 6.4478859e-06 2.1e-06 0.0041756291 - 4e-06 23400 200 6.2666043e-06 2.1e-06 0.004264818 - 4e-06 23500 200 6.2352434e-06 2.1e-06 0.00435347 - 4e-06 23600 200 6.2074024e-06 2.1e-06 0.004441574 - 4e-06 23700 200 6.068366e-06 2.1e-06 0.0045291188 - 4e-06 23800 200 5.9784229e-06 2.1e-06 0.0046160935 - 4e-06 23900 200 5.9536629e-06 2.1e-06 0.0047024871 - 4e-06 24000 200 5.8480609e-06 2.1e-06 0.0047882887 - 4e-06 24100 200 5.707216e-06 2.1e-06 0.0048734875 - 4e-06 24200 200 5.6922834e-06 2.1e-06 0.0049580728 - 4e-06 24300 200 5.6187319e-06 2.1e-06 0.005042034 - 4e-06 24400 200 5.4774741e-06 2.1e-06 0.0051253604 - 4e-06 24500 200 5.4144843e-06 2.1e-06 0.0052080417 - 4e-06 24600 200 5.3595768e-06 2.1e-06 0.0052900673 - 4e-06 24700 200 5.2374057e-06 2.1e-06 0.0053714269 - 4e-06 24800 200 5.1410204e-06 2.1e-06 0.0054521104 - 4e-06 24900 200 5.0888231e-06 2.1e-06 0.0055321075 - 4e-06 25000 200 4.984139e-06 2.1e-06 0.0056114082 - 4e-06 25100 200 4.9836569e-06 2.1e-06 0.0056900025 - 4e-06 25200 200 4.7331289e-06 2.1e-06 0.0057678805 - 4e-06 25300 200 4.6728119e-06 2.1e-06 0.0058450324 - 4e-06 25400 200 4.7016583e-06 2.1e-06 0.0059214485 - 4e-06 25500 200 4.5200193e-06 2.1e-06 0.0059971192 - 4e-06 25600 200 4.378095e-06 2.1e-06 0.0060720349 - 4e-06 25700 200 4.3949017e-06 2.1e-06 0.0061461862 - 4e-06 25800 200 4.2795904e-06 2.1e-06 0.0062195638 - 4e-06 25900 200 4.116551e-06 2.1e-06 0.0062921585 - 4e-06 26000 200 4.0844003e-06 2.1e-06 0.006363961 - 4e-06 26100 200 4.0601132e-06 2.1e-06 0.0064349624 - 4e-06 26200 200 3.8632558e-06 2.1e-06 0.0065051538 - 4e-06 26300 200 3.7501901e-06 2.1e-06 0.0065745262 - 4e-06 26400 200 3.7665658e-06 2.1e-06 0.006643071 - 4e-06 26500 200 3.6221171e-06 2.1e-06 0.0067107795 - 4e-06 26600 200 3.483452e-06 2.1e-06 0.0067776432 - 4e-06 26700 200 3.4573133e-06 2.1e-06 0.0068436537 - 4e-06 26800 200 3.3725298e-06 2.1e-06 0.0069088027 - 4e-06 26900 200 3.2275695e-06 2.1e-06 0.0069730819 - 4e-06 27000 200 3.1636462e-06 2.1e-06 0.0070364833 - 4e-06 27100 200 3.1002791e-06 2.1e-06 0.007098999 - 4e-06 27200 200 2.9719515e-06 2.1e-06 0.0071606209 - 4e-06 27300 200 2.8999181e-06 2.1e-06 0.0072213415 - 4e-06 27400 200 2.8296722e-06 2.1e-06 0.0072811529 - 4e-06 27500 200 2.7244185e-06 2.1e-06 0.0073400478 - 4e-06 27600 200 2.6342108e-06 2.1e-06 0.0073980187 - 4e-06 27700 200 2.5655873e-06 2.1e-06 0.0074550582 - 4e-06 27800 200 2.4771843e-06 2.1e-06 0.0075111593 - 4e-06 27900 200 2.3805529e-06 2.1e-06 0.0075663148 - 4e-06 28000 200 2.3094253e-06 2.1e-06 0.0076205178 - 4e-06 28100 200 2.2443631e-06 2.1e-06 0.0076737615 - 4e-06 28200 200 2.1339799e-06 2.1e-06 0.0077260391 - 4e-06 28300 200 2.0525827e-06 2.1e-06 0.0077773442 - 4e-06 28400 200 2.0012311e-06 2.1e-06 0.0078276702 - 4e-06 28500 200 1.9064828e-06 2.1e-06 0.0078770108 - 4e-06 28600 200 1.8186848e-06 2.1e-06 0.0079253598 - 4e-06 28700 200 1.7614909e-06 2.1e-06 0.0079727111 - 4e-06 28800 200 1.6854916e-06 2.1e-06 0.0080190587 - 4e-06 28900 200 1.5987487e-06 2.1e-06 0.0080643969 - 4e-06 29000 200 1.5345142e-06 2.1e-06 0.0081087198 - 4e-06 29100 200 1.4807046e-06 2.1e-06 0.008152022 - 4e-06 29200 200 1.3891852e-06 2.1e-06 0.0081942979 - 4e-06 29300 200 1.3152808e-06 2.1e-06 0.0082355423 - 4e-06 29400 200 1.2682955e-06 2.1e-06 0.00827575 - 4e-06 29500 200 1.1980726e-06 2.1e-06 0.0083149158 - 4e-06 29600 200 1.1206391e-06 2.1e-06 0.0083530349 - 4e-06 29700 200 1.069315e-06 2.1e-06 0.0083901025 - 4e-06 29800 200 1.0128853e-06 2.1e-06 0.0084261138 - 4e-06 29900 200 9.4294228e-07 2.1e-06 0.0084610645 - 4e-06 30000 200 8.8682322e-07 2.1e-06 0.00849495 - 4e-06 30100 200 8.3143727e-07 2.1e-06 0.0085277661 - 4e-06 30200 200 7.7886925e-07 2.1e-06 0.0085595086 - 4e-06 30300 200 7.2644265e-07 2.1e-06 0.0085901737 - 4e-06 30400 200 6.7416382e-07 2.1e-06 0.0086197574 - 4e-06 30500 200 6.2520867e-07 2.1e-06 0.0086482559 - 4e-06 30600 200 5.7710448e-07 2.1e-06 0.0086756657 - 4e-06 30700 200 5.3156928e-07 2.1e-06 0.0087019834 - 4e-06 30800 200 4.8684727e-07 2.1e-06 0.0087272057 - 4e-06 30900 200 4.4454752e-07 2.1e-06 0.0087513293 - 4e-06 31000 200 4.0418128e-07 2.1e-06 0.0087743512 - 4e-06 31100 200 3.677997e-07 2.1e-06 0.0087962686 - 4e-06 31200 200 3.2762411e-07 2.1e-06 0.0088170786 - 4e-06 31300 200 2.9156601e-07 2.1e-06 0.0088367787 - 4e-06 31400 200 2.6235825e-07 2.1e-06 0.0088553663 - 4e-06 31500 200 2.2926207e-07 2.1e-06 0.0088728392 - 4e-06 31600 200 1.9870435e-07 2.1e-06 0.0088891951 - 4e-06 31700 200 1.7318685e-07 2.1e-06 0.0089044319 - 4e-06 31800 200 1.4793716e-07 2.1e-06 0.0089185479 - 4e-06 31900 200 1.2335756e-07 2.1e-06 0.0089315411 - 4e-06 32000 200 1.024269e-07 2.1e-06 0.0089434099 - 4e-06 32100 200 8.4811971e-08 2.1e-06 0.0089541529 - 4e-06 32200 200 6.5610079e-08 2.1e-06 0.0089637686 - 4e-06 32300 200 4.9804549e-08 2.1e-06 0.008972256 - 4e-06 32400 200 3.7696394e-08 2.1e-06 0.0089796139 - 4e-06 32500 200 2.6121364e-08 2.1e-06 0.0089858413 - 4e-06 32600 200 1.6302764e-08 2.1e-06 0.0089909376 - 4e-06 32700 200 9.4496486e-09 2.1e-06 0.008994902 - 4e-06 32800 200 4.3514823e-09 2.1e-06 0.0089977341 - 4e-06 32900 200 1.0546756e-09 2.1e-06 0.0089994335 - 4e-06 33000 200 7.3695568e-13 2.1e-06 0.009 -Loop time of 11.7961 on 1 procs for 14000 steps with 200 atoms + 4e-06 19000 200 1.4567292e-19 2.1e-06 0 + 4e-06 19100 200 1.9132195e-05 2.1e-06 0.00010097765 + 4e-06 19200 200 3.1561748e-06 2.1e-06 0.00020194258 + 4e-06 19300 200 1.4462178e-05 2.1e-06 0.00030288209 + 4e-06 19400 200 4.6622112e-06 2.1e-06 0.00040378347 + 4e-06 19500 200 1.1929852e-05 2.1e-06 0.00050463403 + 4e-06 19600 200 5.6933661e-06 2.1e-06 0.00060542105 + 4e-06 19700 200 1.0429976e-05 2.1e-06 0.00070613186 + 4e-06 19800 200 6.6580254e-06 2.1e-06 0.00080675378 + 4e-06 19900 200 9.1721686e-06 2.1e-06 0.00090727414 + 4e-06 20000 200 7.4553343e-06 2.1e-06 0.0010076803 + 4e-06 20100 200 8.3534813e-06 2.1e-06 0.0011079596 + 4e-06 20200 200 7.8671075e-06 2.1e-06 0.0012080994 + 4e-06 20300 200 7.9115898e-06 2.1e-06 0.0013080871 + 4e-06 20400 200 8.2222312e-06 2.1e-06 0.0014079102 + 4e-06 20500 200 7.5281175e-06 2.1e-06 0.001507556 + 4e-06 20600 200 8.4242027e-06 2.1e-06 0.0016070121 + 4e-06 20700 200 7.3282364e-06 2.1e-06 0.0017062658 + 4e-06 20800 200 8.3501222e-06 2.1e-06 0.0018053047 + 4e-06 20900 200 7.3417566e-06 2.1e-06 0.0019041164 + 4e-06 21000 200 8.0702927e-06 2.1e-06 0.0020026884 + 4e-06 21100 200 7.5896194e-06 2.1e-06 0.0021010083 + 4e-06 21200 200 7.6596342e-06 2.1e-06 0.0021990637 + 4e-06 21300 200 7.7009755e-06 2.1e-06 0.0022968422 + 4e-06 21400 200 7.4010568e-06 2.1e-06 0.0023943316 + 4e-06 21500 200 7.7254953e-06 2.1e-06 0.0024915196 + 4e-06 21600 200 7.2931076e-06 2.1e-06 0.0025883939 + 4e-06 21700 200 7.5667043e-06 2.1e-06 0.0026849424 + 4e-06 21800 200 7.2767179e-06 2.1e-06 0.0027811529 + 4e-06 21900 200 7.3632148e-06 2.1e-06 0.0028770133 + 4e-06 22000 200 7.2563523e-06 2.1e-06 0.0029725116 + 4e-06 22100 200 7.2003226e-06 2.1e-06 0.0030676356 + 4e-06 22200 200 7.1862422e-06 2.1e-06 0.0031623734 + 4e-06 22300 200 7.0035785e-06 2.1e-06 0.0032567132 + 4e-06 22400 200 7.1023437e-06 2.1e-06 0.0033506429 + 4e-06 22500 200 6.8767896e-06 2.1e-06 0.0034441509 + 4e-06 22600 200 6.9556381e-06 2.1e-06 0.0035372253 + 4e-06 22700 200 6.7754491e-06 2.1e-06 0.0036298544 + 4e-06 22800 200 6.7752923e-06 2.1e-06 0.0037220265 + 4e-06 22900 200 6.6947789e-06 2.1e-06 0.0038137301 + 4e-06 23000 200 6.5811876e-06 2.1e-06 0.0039049537 + 4e-06 23100 200 6.5600064e-06 2.1e-06 0.0039956856 + 4e-06 23200 200 6.407054e-06 2.1e-06 0.0040859145 + 4e-06 23300 200 6.4635326e-06 2.1e-06 0.0041756291 + 4e-06 23400 200 6.2604509e-06 2.1e-06 0.004264818 + 4e-06 23500 200 6.2914059e-06 2.1e-06 0.00435347 + 4e-06 23600 200 6.1416598e-06 2.1e-06 0.004441574 + 4e-06 23700 200 6.0839487e-06 2.1e-06 0.0045291188 + 4e-06 23800 200 6.0216029e-06 2.1e-06 0.0046160935 + 4e-06 23900 200 5.896464e-06 2.1e-06 0.0047024871 + 4e-06 24000 200 5.8682556e-06 2.1e-06 0.0047882887 + 4e-06 24100 200 5.8744357e-06 2.1e-06 0.0048734875 + 4e-06 24200 200 5.6172509e-06 2.1e-06 0.0049580728 + 4e-06 24300 200 5.6527872e-06 2.1e-06 0.005042034 + 4e-06 24400 200 5.4706998e-06 2.1e-06 0.0051253604 + 4e-06 24500 200 5.4368713e-06 2.1e-06 0.0052080417 + 4e-06 24600 200 5.3496195e-06 2.1e-06 0.0052900673 + 4e-06 24700 200 5.2020248e-06 2.1e-06 0.0053714269 + 4e-06 24800 200 5.2035809e-06 2.1e-06 0.0054521104 + 4e-06 24900 200 5.0302031e-06 2.1e-06 0.0055321075 + 4e-06 25000 200 5.0094633e-06 2.1e-06 0.0056114082 + 4e-06 25100 200 4.8588064e-06 2.1e-06 0.0056900025 + 4e-06 25200 200 4.8221437e-06 2.1e-06 0.0057678805 + 4e-06 25300 200 4.7117322e-06 2.1e-06 0.0058450324 + 4e-06 25400 200 4.6148719e-06 2.1e-06 0.0059214485 + 4e-06 25500 200 4.5348297e-06 2.1e-06 0.0059971192 + 4e-06 25600 200 4.4325937e-06 2.1e-06 0.0060720349 + 4e-06 25700 200 4.3587865e-06 2.1e-06 0.0061461862 + 4e-06 25800 200 4.2449842e-06 2.1e-06 0.0062195638 + 4e-06 25900 200 4.1730814e-06 2.1e-06 0.0062921585 + 4e-06 26000 200 4.0712085e-06 2.1e-06 0.006363961 + 4e-06 26100 200 3.9603603e-06 2.1e-06 0.0064349624 + 4e-06 26200 200 3.9152641e-06 2.1e-06 0.0065051538 + 4e-06 26300 200 3.7864366e-06 2.1e-06 0.0065745262 + 4e-06 26400 200 3.7211553e-06 2.1e-06 0.006643071 + 4e-06 26500 200 3.6038142e-06 2.1e-06 0.0067107795 + 4e-06 26600 200 3.5518456e-06 2.1e-06 0.0067776432 + 4e-06 26700 200 3.4213616e-06 2.1e-06 0.0068436537 + 4e-06 26800 200 3.348649e-06 2.1e-06 0.0069088027 + 4e-06 26900 200 3.2592054e-06 2.1e-06 0.0069730819 + 4e-06 27000 200 3.1640896e-06 2.1e-06 0.0070364833 + 4e-06 27100 200 3.1491467e-06 2.1e-06 0.007098999 + 4e-06 27200 200 2.9475347e-06 2.1e-06 0.0071606209 + 4e-06 27300 200 2.9234007e-06 2.1e-06 0.0072213415 + 4e-06 27400 200 2.8106832e-06 2.1e-06 0.0072811529 + 4e-06 27500 200 2.7190831e-06 2.1e-06 0.0073400478 + 4e-06 27600 200 2.6595021e-06 2.1e-06 0.0073980187 + 4e-06 27700 200 2.5384163e-06 2.1e-06 0.0074550582 + 4e-06 27800 200 2.4906759e-06 2.1e-06 0.0075111593 + 4e-06 27900 200 2.3760852e-06 2.1e-06 0.0075663148 + 4e-06 28000 200 2.3135864e-06 2.1e-06 0.0076205178 + 4e-06 28100 200 2.206388e-06 2.1e-06 0.0076737615 + 4e-06 28200 200 2.1580755e-06 2.1e-06 0.0077260391 + 4e-06 28300 200 2.0541807e-06 2.1e-06 0.0077773442 + 4e-06 28400 200 1.9879886e-06 2.1e-06 0.0078276702 + 4e-06 28500 200 1.9080731e-06 2.1e-06 0.0078770108 + 4e-06 28600 200 1.8244513e-06 2.1e-06 0.0079253598 + 4e-06 28700 200 1.7612085e-06 2.1e-06 0.0079727111 + 4e-06 28800 200 1.6725418e-06 2.1e-06 0.0080190587 + 4e-06 28900 200 1.6108221e-06 2.1e-06 0.0080643969 + 4e-06 29000 200 1.5315923e-06 2.1e-06 0.0081087198 + 4e-06 29100 200 1.4668177e-06 2.1e-06 0.008152022 + 4e-06 29200 200 1.389947e-06 2.1e-06 0.0081942979 + 4e-06 29300 200 1.3244327e-06 2.1e-06 0.0082355423 + 4e-06 29400 200 1.2613389e-06 2.1e-06 0.00827575 + 4e-06 29500 200 1.189317e-06 2.1e-06 0.0083149158 + 4e-06 29600 200 1.1328651e-06 2.1e-06 0.0083530349 + 4e-06 29700 200 1.0634003e-06 2.1e-06 0.0083901025 + 4e-06 29800 200 1.0089659e-06 2.1e-06 0.0084261138 + 4e-06 29900 200 9.452383e-07 2.1e-06 0.0084610645 + 4e-06 30000 200 8.8857387e-07 2.1e-06 0.00849495 + 4e-06 30100 200 8.3934751e-07 2.1e-06 0.0085277661 + 4e-06 30200 200 7.7404495e-07 2.1e-06 0.0085595086 + 4e-06 30300 200 7.2760888e-07 2.1e-06 0.0085901737 + 4e-06 30400 200 6.7239685e-07 2.1e-06 0.0086197574 + 4e-06 30500 200 6.245416e-07 2.1e-06 0.0086482559 + 4e-06 30600 200 5.7834155e-07 2.1e-06 0.0086756657 + 4e-06 30700 200 5.2814574e-07 2.1e-06 0.0087019834 + 4e-06 30800 200 4.8878902e-07 2.1e-06 0.0087272057 + 4e-06 30900 200 4.4241206e-07 2.1e-06 0.0087513293 + 4e-06 31000 200 4.0442514e-07 2.1e-06 0.0087743512 + 4e-06 31100 200 3.642199e-07 2.1e-06 0.0087962686 + 4e-06 31200 200 3.2738558e-07 2.1e-06 0.0088170786 + 4e-06 31300 200 2.9389397e-07 2.1e-06 0.0088367787 + 4e-06 31400 200 2.5861566e-07 2.1e-06 0.0088553663 + 4e-06 31500 200 2.2934636e-07 2.1e-06 0.0088728392 + 4e-06 31600 200 1.9888494e-07 2.1e-06 0.0088891951 + 4e-06 31700 200 1.7250531e-07 2.1e-06 0.0089044319 + 4e-06 31800 200 1.4678036e-07 2.1e-06 0.0089185479 + 4e-06 31900 200 1.2324632e-07 2.1e-06 0.0089315411 + 4e-06 32000 200 1.0248084e-07 2.1e-06 0.0089434099 + 4e-06 32100 200 8.2609273e-08 2.1e-06 0.0089541529 + 4e-06 32200 200 6.551679e-08 2.1e-06 0.0089637686 + 4e-06 32300 200 5.0080052e-08 2.1e-06 0.008972256 + 4e-06 32400 200 3.6856646e-08 2.1e-06 0.0089796139 + 4e-06 32500 200 2.5648284e-08 2.1e-06 0.0089858413 + 4e-06 32600 200 1.637837e-08 2.1e-06 0.0089909376 + 4e-06 32700 200 9.2578154e-09 2.1e-06 0.008994902 + 4e-06 32800 200 4.0824723e-09 2.1e-06 0.0089977341 + 4e-06 32900 200 1.0371165e-09 2.1e-06 0.0089994335 + 4e-06 33000 200 6.1012168e-14 2.1e-06 0.009 +Loop time of 7.70808 on 1 procs for 14000 steps with 200 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.033 | 7.033 | 7.033 | 0.0 | 59.62 -Neigh | 0.047308 | 0.047308 | 0.047308 | 0.0 | 0.40 -Comm | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.02 -Output | 0.0022072 | 0.0022072 | 0.0022072 | 0.0 | 0.02 -Modify | 4.7043 | 4.7043 | 4.7043 | 0.0 | 39.88 -Other | | 0.00727 | | | 0.06 +Pair | 4.4414 | 4.4414 | 4.4414 | 0.0 | 57.62 +Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 0.53 +Comm | 0.001526 | 0.001526 | 0.001526 | 0.0 | 0.02 +Output | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.03 +Modify | 3.2183 | 3.2183 | 3.2183 | 0.0 | 41.75 +Other | | 0.003942 | | | 0.05 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: 3145 ave 3145 max 3145 min +Neighs: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3145 -Ave neighs/atom = 15.725 +Total # of neighbors = 3026 +Ave neighs/atom = 15.13 Neighbor list builds = 233 Dangerous builds not checked @@ -712,80 +716,80 @@ run 5000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes Dt Step Atoms KinEng Volume v_disp_upper - 4e-06 33000 200 7.3695568e-13 2.1e-06 0.009 - 4e-06 33100 200 1.0383246e-10 2.1e-06 0.009 - 4e-06 33200 200 5.9976193e-12 2.1e-06 0.009 - 4e-06 33300 200 6.2729949e-12 2.1e-06 0.009 - 4e-06 33400 200 9.0819715e-12 2.1e-06 0.009 - 4e-06 33500 200 4.1741245e-12 2.1e-06 0.009 - 4e-06 33600 200 4.2796157e-13 2.1e-06 0.009 - 4e-06 33700 200 1.2198973e-13 2.1e-06 0.009 - 4e-06 33800 200 5.0253099e-13 2.1e-06 0.009 - 4e-06 33900 200 3.2987112e-13 2.1e-06 0.009 - 4e-06 34000 200 9.8474325e-14 2.1e-06 0.009 - 4e-06 34100 200 2.0804908e-14 2.1e-06 0.009 - 4e-06 34200 200 3.5479858e-14 2.1e-06 0.009 - 4e-06 34300 200 4.6823841e-14 2.1e-06 0.009 - 4e-06 34400 200 2.8845396e-14 2.1e-06 0.009 - 4e-06 34500 200 2.4894095e-14 2.1e-06 0.009 - 4e-06 34600 200 2.4407576e-14 2.1e-06 0.009 - 4e-06 34700 200 2.4241607e-14 2.1e-06 0.009 - 4e-06 34800 200 2.5678797e-14 2.1e-06 0.009 - 4e-06 34900 200 3.0880003e-14 2.1e-06 0.009 - 4e-06 35000 200 3.3341003e-14 2.1e-06 0.009 - 4e-06 35100 200 1.5611246e-11 2.1e-06 0.009 - 4e-06 35200 200 8.7304571e-13 2.1e-06 0.009 - 4e-06 35300 200 1.28235e-13 2.1e-06 0.009 - 4e-06 35400 200 4.7975116e-13 2.1e-06 0.009 - 4e-06 35500 200 4.0667584e-13 2.1e-06 0.009 - 4e-06 35600 200 1.1230838e-13 2.1e-06 0.009 - 4e-06 35700 200 3.0578739e-14 2.1e-06 0.009 - 4e-06 35800 200 5.2724197e-14 2.1e-06 0.009 - 4e-06 35900 200 5.4930313e-14 2.1e-06 0.009 - 4e-06 36000 200 5.0413822e-14 2.1e-06 0.009 - 4e-06 36100 200 4.2936129e-14 2.1e-06 0.009 - 4e-06 36200 200 4.2946116e-14 2.1e-06 0.009 - 4e-06 36300 200 4.5163485e-14 2.1e-06 0.009 - 4e-06 36400 200 4.6640704e-14 2.1e-06 0.009 - 4e-06 36500 200 4.6581622e-14 2.1e-06 0.009 - 4e-06 36600 200 4.6319151e-14 2.1e-06 0.009 - 4e-06 36700 200 4.5444461e-14 2.1e-06 0.009 - 4e-06 36800 200 4.6152933e-14 2.1e-06 0.009 - 4e-06 36900 200 4.5660145e-14 2.1e-06 0.009 - 4e-06 37000 200 4.479585e-14 2.1e-06 0.009 - 4e-06 37100 200 4.454612e-14 2.1e-06 0.009 - 4e-06 37200 200 4.3595031e-14 2.1e-06 0.009 - 4e-06 37300 200 4.2650848e-14 2.1e-06 0.009 - 4e-06 37400 200 4.3124042e-14 2.1e-06 0.009 - 4e-06 37500 200 4.1053224e-14 2.1e-06 0.009 - 4e-06 37600 200 4.2786157e-14 2.1e-06 0.009 - 4e-06 37700 200 4.3961233e-14 2.1e-06 0.009 - 4e-06 37800 200 4.359215e-14 2.1e-06 0.009 - 4e-06 37900 200 4.3410766e-14 2.1e-06 0.009 - 4e-06 38000 200 3.9866697e-14 2.1e-06 0.009 -Loop time of 4.29106 on 1 procs for 5000 steps with 200 atoms + 4e-06 33000 200 6.1012168e-14 2.1e-06 0.009 + 4e-06 33100 200 6.7902539e-11 2.1e-06 0.009 + 4e-06 33200 200 2.0896758e-11 2.1e-06 0.009 + 4e-06 33300 200 2.5200405e-11 2.1e-06 0.009 + 4e-06 33400 200 2.1747895e-12 2.1e-06 0.009 + 4e-06 33500 200 1.1228817e-11 2.1e-06 0.009 + 4e-06 33600 200 3.3597579e-12 2.1e-06 0.009 + 4e-06 33700 200 1.4808583e-12 2.1e-06 0.009 + 4e-06 33800 200 3.5132295e-12 2.1e-06 0.009 + 4e-06 33900 200 8.2438639e-14 2.1e-06 0.009 + 4e-06 34000 200 1.3267378e-12 2.1e-06 0.009 + 4e-06 34100 200 6.2365031e-13 2.1e-06 0.009 + 4e-06 34200 200 1.1820072e-13 2.1e-06 0.009 + 4e-06 34300 200 5.2797742e-13 2.1e-06 0.009 + 4e-06 34400 200 3.2199555e-14 2.1e-06 0.009 + 4e-06 34500 200 1.553388e-13 2.1e-06 0.009 + 4e-06 34600 200 1.1458173e-13 2.1e-06 0.009 + 4e-06 34700 200 5.8686124e-15 2.1e-06 0.009 + 4e-06 34800 200 7.3486748e-14 2.1e-06 0.009 + 4e-06 34900 200 1.0877367e-14 2.1e-06 0.009 + 4e-06 35000 200 1.5284442e-14 2.1e-06 0.009 + 4e-06 35100 200 2.0294057e-14 2.1e-06 0.009 + 4e-06 35200 200 1.5385334e-17 2.1e-06 0.009 + 4e-06 35300 200 9.5858898e-15 2.1e-06 0.009 + 4e-06 35400 200 3.1985384e-15 2.1e-06 0.009 + 4e-06 35500 200 1.1327574e-15 2.1e-06 0.009 + 4e-06 35600 200 3.3810722e-15 2.1e-06 0.009 + 4e-06 35700 200 1.2867327e-16 2.1e-06 0.009 + 4e-06 35800 200 1.0755232e-15 2.1e-06 0.009 + 4e-06 35900 200 7.3381985e-16 2.1e-06 0.009 + 4e-06 36000 200 3.7750251e-17 2.1e-06 0.009 + 4e-06 36100 200 4.8518794e-16 2.1e-06 0.009 + 4e-06 36200 200 8.361623e-17 2.1e-06 0.009 + 4e-06 36300 200 8.9347649e-17 2.1e-06 0.009 + 4e-06 36400 200 1.4528409e-16 2.1e-06 0.009 + 4e-06 36500 200 8.2328133e-19 2.1e-06 0.009 + 4e-06 36600 200 5.9628413e-17 2.1e-06 0.009 + 4e-06 36700 200 2.857306e-17 2.1e-06 0.009 + 4e-06 36800 200 4.1078269e-18 2.1e-06 0.009 + 4e-06 36900 200 2.4094514e-17 2.1e-06 0.009 + 4e-06 37000 200 2.6153896e-18 2.1e-06 0.009 + 4e-06 37100 200 5.6577297e-18 2.1e-06 0.009 + 4e-06 37200 200 6.5849416e-18 2.1e-06 0.009 + 4e-06 37300 200 4.5596918e-21 2.1e-06 0.009 + 4e-06 37400 200 3.2329813e-18 2.1e-06 0.009 + 4e-06 37500 200 1.123288e-18 2.1e-06 0.009 + 4e-06 37600 200 3.4227094e-19 2.1e-06 0.009 + 4e-06 37700 200 1.1782135e-18 2.1e-06 0.009 + 4e-06 37800 200 6.9535961e-20 2.1e-06 0.009 + 4e-06 37900 200 3.4055174e-19 2.1e-06 0.009 + 4e-06 38000 200 2.8968649e-19 2.1e-06 0.009 +Loop time of 2.65906 on 1 procs for 5000 steps with 200 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.6156 | 2.6156 | 2.6156 | 0.0 | 60.95 -Neigh | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.40 -Comm | 0.00059632 | 0.00059632 | 0.00059632 | 0.0 | 0.01 -Output | 0.00055782 | 0.00055782 | 0.00055782 | 0.0 | 0.01 -Modify | 1.6547 | 1.6547 | 1.6547 | 0.0 | 38.56 -Other | | 0.002613 | | | 0.06 +Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 58.65 +Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.49 +Comm | 0.00041333 | 0.00041333 | 0.00041333 | 0.0 | 0.02 +Output | 0.00053486 | 0.00053486 | 0.00053486 | 0.0 | 0.02 +Modify | 1.0844 | 1.0844 | 1.0844 | 0.0 | 40.78 +Other | | 0.001336 | | | 0.05 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: 3145 ave 3145 max 3145 min +Neighs: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3145 -Ave neighs/atom = 15.725 +Total # of neighbors = 3026 +Ave neighs/atom = 15.13 Neighbor list builds = 83 Dangerous builds not checked -Total wall time: 0:00:26 +Total wall time: 0:00:18 diff --git a/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 index eb49f732e8..1992fb2555 100644 --- a/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 +++ b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-583-g3d4b57d7fd-modified) +LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified) ############################### SIMULATION SETTINGS ################################################### atom_style sphere 1 @@ -19,7 +19,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 12 atoms - read_data CPU = 0.003 seconds + read_data CPU = 0.029 seconds fix integr all nve/sphere # create pair group for contact area outputs @@ -38,7 +38,8 @@ 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 +variable damp equal 0.2 +variable damp_type equal 1 # linear_history = k_t, x_gamma,t, mu_s variable kt equal 2/7*${YoungsModulus}*${atomRadius} @@ -47,16 +48,17 @@ 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 +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 ######################################### ADD IN PLANES ################################################ @@ -80,29 +82,30 @@ region plane_xy_pos plane 0 0 1.5 0 0 -1 side in move NULL NULL v_plane_disp_ne region plane_xy_neg plane 0 0 -${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 +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} " +granular mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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_yz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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_xz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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 +fix plane_xy_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 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 @@ -171,8 +174,9 @@ Your simulation uses code contributions which should be cited: 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}, + journal = {Powder Technology}, year = {2025}, - journal = {engrXiv}, + pages = {120972}, } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -193,7 +197,7 @@ Neighbor list info ... 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 8.47e-07 on 1 procs for 0 steps with 12 atoms +Loop time of 8.28e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads @@ -205,7 +209,7 @@ 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 | | 8.47e-07 | | |100.00 +Other | | 8.28e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -253,518 +257,518 @@ Neighbor list info ... 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 0.37627896 0 8000 - 1e-06 200 12 4.1791248 0 8000 - 1e-06 300 12 14.842751 0 8000 - 1e-06 400 12 36.772259 0 8000 - 1e-06 500 12 77.630616 0 8000 - 1e-06 600 12 145.73848 0 8000 - 1e-06 700 12 250.50491 0 8000 - 1e-06 800 12 402.70153 0 8000 - 1e-06 900 12 614.51551 0 8000 - 1e-06 1000 12 899.53232 0 8000 - 1e-06 1100 12 1272.6697 0 8000 - 1e-06 1200 12 1750.0701 0 8000 - 1e-06 1300 12 2348.9536 0 8000 - 1e-06 1400 12 3087.4362 0 8000 - 1e-06 1500 12 3984.3134 0 8000 - 1e-06 1600 12 5058.8155 0 8000 - 1e-06 1700 12 6330.3362 0 8000 - 1e-06 1800 12 7818.1411 0 8000 - 1e-06 1900 12 9541.0592 0 8000 - 1e-06 2000 12 11498.791 0.0047810266 8000 - 1e-06 2100 12 13704.573 0.10811492 8000 - 1e-06 2200 12 16174.974 0.63000368 8000 - 1e-06 2300 12 18921.112 2.1626376 8000 - 1e-06 2400 12 21953.925 5.2698517 8000 - 1e-06 2500 12 25281.497 10.484444 8000 - 1e-06 2600 12 28908.645 18.482248 8000 - 1e-06 2700 12 32837.664 30.036339 8000 - 1e-06 2800 12 37068.237 46.017479 8000 - 1e-06 2900 12 41597.382 67.391786 8000 - 1e-06 3000 12 46419.434 95.215596 8000 - 1e-06 3100 12 51526.06 130.62752 8000 - 1e-06 3200 12 56906.565 174.8377 8000 - 1e-06 3300 12 62550.059 229.11444 8000 - 1e-06 3400 12 68444.395 294.66357 8000 - 1e-06 3500 12 74576.632 372.08886 8000 - 1e-06 3600 12 80933.178 461.43595 8000 - 1e-06 3700 12 87499.829 562.23674 8000 - 1e-06 3800 12 94261.901 673.47838 8000 - 1e-06 3900 12 101204.31 793.60705 8000 - 1e-06 4000 12 108311.58 920.56829 8000 - 1e-06 4100 12 115567.86 1051.8828 8000 - 1e-06 4200 12 122956.81 1184.754 8000 - 1e-06 4300 12 130461.5 1316.2004 8000 - 1e-06 4400 12 138064.33 1443.2052 8000 - 1e-06 4500 12 145746.82 1562.8719 8000 - 1e-06 4600 12 153422.95 1670.3394 8000 - 1e-06 4700 12 161051.84 1763.0999 8000 - 1e-06 4800 12 168667.52 1842.4996 8000 - 1e-06 4900 12 176255.36 1908.409 8000 - 1e-06 5000 12 183795.82 1961.1714 8000 - 1e-06 5100 12 191266.94 2001.7002 8000 - 1e-06 5200 12 198645 2031.4642 8000 - 1e-06 5300 12 205905.03 2052.4189 8000 - 1e-06 5400 12 213021.06 2066.906 8000 - 1e-06 5500 12 219828.33 2076.3201 8000 - 1e-06 5600 12 226088.26 2080.385 8000 - 1e-06 5700 12 231986.18 2088.93 8000 - 1e-06 5800 12 237570.94 2108.0119 8000 - 1e-06 5900 12 242837.17 2141.5471 8000 - 1e-06 6000 12 247775.44 2192.6781 8000 - 1e-06 6100 12 252375.51 2263.7885 8000 - 1e-06 6200 12 256627.89 2356.5013 8000 - 1e-06 6300 12 260524.71 2471.6922 8000 - 1e-06 6400 12 264060.29 2609.528 8000 - 1e-06 6500 12 267231.53 2769.5274 8000 - 1e-06 6600 12 270038.2 2950.6395 8000 - 1e-06 6700 12 272483.11 3151.335 8000 - 1e-06 6800 12 274572.24 3369.7006 8000 - 1e-06 6900 12 276314.75 3603.531 8000 - 1e-06 7000 12 277722.99 3850.4128 8000 - 1e-06 7100 12 278812.52 4107.7948 8000 - 1e-06 7200 12 279602.05 4373.0439 8000 - 1e-06 7300 12 280113.55 4643.4856 8000 - 1e-06 7400 12 280372.7 4916.43 8000 - 1e-06 7500 12 280411.71 5189.1887 8000 - 1e-06 7600 12 280270.18 5459.0844 8000 - 1e-06 7700 12 279999.69 5723.4596 8000 - 1e-06 7800 12 279696.94 5979.6896 8000 - 1e-06 7900 12 279705.93 6225.2029 8000 - 1e-06 8000 12 279677 6457.5689 8000 - 1e-06 8100 12 279607.39 6683.3974 8000 - 1e-06 8200 12 279535.86 6906.911 8000 - 1e-06 8300 12 279515.96 7125.9155 8000 - 1e-06 8400 12 279726.3 7338.4626 8000 - 1e-06 8500 12 279905.61 7528.2253 8000 - 1e-06 8600 12 279994.55 7695.3391 8000 - 1e-06 8700 12 280109.97 7846.4954 8000 - 1e-06 8800 12 280280.9 7992.1243 8000 - 1e-06 8900 12 280526.73 8146.1487 8000 - 1e-06 9000 12 280875.16 8309.0778 8000 - 1e-06 9100 12 281361.17 8473.1301 8000 - 1e-06 9200 12 282015.74 8638.5101 8000 - 1e-06 9300 12 282868.61 8807.2007 8000 - 1e-06 9400 12 283949.43 8980.8606 8000 - 1e-06 9500 12 285287.01 9160.6973 8000 - 1e-06 9600 12 286908.48 9347.3851 8000 - 1e-06 9700 12 288808.95 9540.3891 8000 - 1e-06 9800 12 291008.88 9739.3515 8000 - 1e-06 9900 12 293533.31 9944.1548 8000 - 1e-06 10000 12 296392.46 10153.993 8000 - 1e-06 10100 12 299589.23 10366.149 8000 - 1e-06 10200 12 303120.5 10580.26 8000 - 1e-06 10300 12 306976.5 10797.104 8000 - 1e-06 10400 12 311140.59 11018.1 8000 - 1e-06 10500 12 315589.46 11245.316 8000 - 1e-06 10600 12 320293.56 11481.375 8000 - 1e-06 10700 12 325217.67 11729.284 8000 - 1e-06 10800 12 330321.65 11992.189 8000 - 1e-06 10900 12 335561.34 12273.086 8000 - 1e-06 11000 12 340889.49 12574.505 8000 - 1e-06 11100 12 346256.88 12898.214 8000 - 1e-06 11200 12 351613.36 13244.969 8000 - 1e-06 11300 12 356921.74 13613.584 8000 - 1e-06 11400 12 362263.57 14000.802 8000 - 1e-06 11500 12 367685.46 14407.905 8000 - 1e-06 11600 12 373173.46 14833.769 8000 - 1e-06 11700 12 378713.19 15276.703 8000 - 1e-06 11800 12 384258.42 15728.278 8000 - 1e-06 11900 12 389798.27 16183.88 8000 - 1e-06 12000 12 395067.85 16636.846 8000 - 1e-06 12100 12 400198.63 17088.171 8000 - 1e-06 12200 12 405211.55 17537.364 8000 - 1e-06 12300 12 410112.47 17984.343 8000 - 1e-06 12400 12 414906.33 18429.831 8000 - 1e-06 12500 12 419598.71 18875.613 8000 - 1e-06 12600 12 424192.44 19324.904 8000 - 1e-06 12700 12 428565.91 19783.784 8000 - 1e-06 12800 12 432825.92 20255.392 8000 - 1e-06 12900 12 437005.65 20738.975 8000 - 1e-06 13000 12 441133.84 21226.416 8000 - 1e-06 13100 12 445218.44 21720.281 8000 - 1e-06 13200 12 449263.02 22225.116 8000 - 1e-06 13300 12 453268.59 22746.27 8000 - 1e-06 13400 12 457229.62 23288.917 8000 - 1e-06 13500 12 461141.35 23859.236 8000 - 1e-06 13600 12 464999.54 24464.127 8000 - 1e-06 13700 12 468798.7 25110.47 8000 - 1e-06 13800 12 472500.62 25806.135 8000 - 1e-06 13900 12 476074.74 26564.004 8000 - 1e-06 14000 12 479545.35 27389.059 8000 - 1e-06 14100 12 482914.85 28284.54 8000 - 1e-06 14200 12 486185.47 29252.687 8000 - 1e-06 14300 12 489361.15 30294.757 8000 - 1e-06 14400 12 492273.69 31409.091 8000 - 1e-06 14500 12 494514.18 32573.659 8000 - 1e-06 14600 12 496511.76 33785.467 8000 - 1e-06 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227411.99 56720.334 8000 + 1e-06 49000 12 221053.64 57003.014 8000 + 1e-06 49100 12 215153.96 57629.419 8000 + 1e-06 49200 12 210402.16 58574.859 8000 + 1e-06 49300 12 207216.41 59750.238 8000 + 1e-06 49400 12 205860.43 61020.818 8000 + 1e-06 49500 12 206382.26 62237.849 8000 + 1e-06 49600 12 208600.44 63264.958 8000 + 1e-06 49700 12 212280.2 63999.734 8000 + 1e-06 49800 12 217167.6 64388.533 8000 + 1e-06 49900 12 223002.61 64430.977 8000 +Loop time of 0.997677 on 1 procs for 49900 steps with 12 atoms -99.5% CPU use with 1 MPI tasks x no OpenMP threads +99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.34189 | 0.34189 | 0.34189 | 0.0 | 23.42 +Pair | 0.24529 | 0.24529 | 0.24529 | 0.0 | 24.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0023579 | 0.0023579 | 0.0023579 | 0.0 | 0.16 -Output | 0.0038476 | 0.0038476 | 0.0038476 | 0.0 | 0.26 -Modify | 1.1002 | 1.1002 | 1.1002 | 0.0 | 75.37 -Other | | 0.01145 | | | 0.78 +Comm | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.20 +Output | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.25 +Modify | 0.74056 | 0.74056 | 0.74056 | 0.0 | 74.23 +Other | | 0.007341 | | | 0.74 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/src/GRANULAR/fix_granular_mdr.cpp b/src/GRANULAR/fix_granular_mdr.cpp index 8d9a0f116a..fcdc3b2b17 100644 --- a/src/GRANULAR/fix_granular_mdr.cpp +++ b/src/GRANULAR/fix_granular_mdr.cpp @@ -154,16 +154,16 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/) norm_model2 = dynamic_cast(fix->model->normal_model); - if (norm_model && norm_model2 && fabs(norm_model->E - norm_model2->E) > EPSILON) + if (norm_model && norm_model2 && fabs(norm_model->get_emod() - norm_model2->get_emod()) > 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 (fabs(norm_model->nu - norm_model2->nu) > EPSILON) + norm_model->get_emod(), norm_model2->get_emod()); + if (fabs(norm_model->get_poiss() - norm_model2->get_poiss()) > 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); + norm_model->get_poiss(), norm_model2->get_poiss()); if (fabs(norm_model->Y - norm_model2->Y) > EPSILON) error->all( FLERR, Error::NOLASTLINE, diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index b68a720413..5420895c32 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -196,7 +196,8 @@ GranSubModDampingMDR::GranSubModDampingMDR(GranularModel *gm, LAMMPS *lmp) : void GranSubModDampingMDR::coeffs_to_local() { damp_type = coeffs[0]; // damping type 1 = mdr stiffness or 2 = velocity - if (damp_type != 1 && damp_type != 2) error->all(FLERR, "Illegal MDR normal model, damping type must an integer equal to 1 or 2"); + if (damp_type != 1 && damp_type != 2) + error->all(FLERR, "Illegal MDR damping model, damping type must an integer equal to 1 or 2"); } /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/gran_sub_mod_damping.h b/src/GRANULAR/gran_sub_mod_damping.h index 274c3d9e29..ac1363f64f 100644 --- a/src/GRANULAR/gran_sub_mod_damping.h +++ b/src/GRANULAR/gran_sub_mod_damping.h @@ -42,7 +42,6 @@ namespace Granular_NS { protected: double damp_prefactor; double damp; - int damp_type; // damping type is only used by normal mdr model }; /* ---------------------------------------------------------------------- */ @@ -102,6 +101,9 @@ namespace Granular_NS { void coeffs_to_local() override; void init() override; double calculate_forces() override; + + protected: + int damp_type; }; /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index 68cb853d9d..b0f04cfa40 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -446,6 +446,7 @@ GranSubModNormalMDR::GranSubModNormalMDR(GranularModel *gm, LAMMPS *lmp) : size_history = 27; nsvector = 1; fix_mdr_flag = 0; + material_properties = 1; id_fix = nullptr; nondefault_history_transfer = 1; @@ -468,23 +469,23 @@ GranSubModNormalMDR::~GranSubModNormalMDR() void GranSubModNormalMDR::coeffs_to_local() { - E = coeffs[0]; // Young's modulus - nu = coeffs[1]; // Poisson's ratio + Emod = coeffs[0]; // Young's modulus + poiss = 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} damp = 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 (Emod <= 0.0) error->all(FLERR, "Illegal MDR normal model, Young's modulus must be greater than 0"); + if (poiss < 0.0 || poiss > 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 (damp < 0.0) error->all(FLERR, "Illegal MDR normal model, damping coefficent must be greater than or equal to 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 + G = Emod / (2.0 * (1.0 + poiss)); // shear modulus + kappa = Emod / (3.0 * (1.0 - 2.0 * poiss)); // bulk modulus + Eeff = Emod / (1.0 - pow(poiss, 2.0)); // composite plane strain modulus // precomputing factors @@ -613,15 +614,15 @@ double GranSubModNormalMDR::calculate_forces() // itag and jtag persist after neighbor list builds, use tags to compare to match // 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; - gm->radi = radi_true; - gm->radj = radj_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 = j_true; + gm->j = i_true; + gm->radi = radj_true; + gm->radj = radi_true; } // determine the two maximum experienced geometric overlaps on either side of rigid flat @@ -757,7 +758,7 @@ double GranSubModNormalMDR::calculate_forces() // 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 = 2 * amaxsq * (-1 + poiss) - (-1 + 2 * poiss) * zR * (-zR + sqrt(amaxsq + pow(zR, 2))); deltaR *= Fmax / (MY_2PI * amaxsq * G * sqrt(amaxsq + pow(zR, 2))); // transformed elastic displacement @@ -961,7 +962,7 @@ double GranSubModNormalMDR::calculate_forces() a_damp = a_damp/2.0; damp_scale = sqrt(gm->meff * 2.0 * Eeff2particle * a_damp); double *deltao_offset = &history[DELTAO_0]; - const double wfm = std::exp(10.7*(*deltao_offset)/Rinitial[gm->i] - 10.0) + 1.0; // wall force magnifier + const double wfm = std::exp(10.7 * (*deltao_offset) / Rinitial[gm->i] - 10.0) + 1.0; // wall force magnifier F = wij * F0 * wfm; } else { damp_scale = sqrt(gm->meff * 2.0 * Eeff * a_damp); diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 8142d88cea..9805bd81c0 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -143,7 +143,7 @@ namespace Granular_NS { void coeffs_to_local() override; void init() override; double calculate_forces() override; - double E, nu, Y, gamma, psi_b; // specified coeffs + double Y, gamma, psi_b; // specified coeffs protected: double G, kappa, Eeff; // derived coeffs