fix ave/time not working after reading restart in LIGGGHTS 2.3

Submitted by krishnarajkp on Fri, 03/01/2013 - 09:29

Hello all,
Thanks in advance. I have been using LIGGGHTS for quite long now but after i create my restart file with LIGGGHTS 2.3 and when i restart my simulation with it fix ave/time does not work it stops without any error messages. further information about restart are, pls take a look into my code,
number of atoms - 322511,
restart code is,
#---------------------------------------------------------
log restlog.txt
variable r0 equal 0.06
variable re equal 0.075
variable rs equal 0.001
variable ht equal 0.30
variable omega equal (-1)*2*PI/60*${r0}
variable dia equal 0.0009
variable density equal 2600
variable mass equal 4/3*PI*(${dia}/2)^3*${density}
variable time equal sqrt(${dia}/9.81)
variable p_kn equal 97613.87
variable p_kt equal ${p_kn}*2/7
variable p_gamma_n equal 71330
variable p_gamma_t equal ${p_gamma_n}*2/7
variable p_xmu equal 0.5
variable w_kn equal 97613.87
variable w_kt equal ${w_kn}*2/7
variable w_gamma_n equal 71330
variable w_gamma_t equal ${w_gamma_n}*2/7
variable w_xmu equal 0.5
variable itr equal 1000000000
variable time_step equal 0.000002
variable a equal 0.0008225
variable re_dia equal ${re}-${dia}/2
variable r0_dia equal ${r0}+${dia}/2
variable reg_ht_dia equal ${ht}-${dia}/2
variable _re_dia equal (${re}-${dia}/2)*(-1)
variable _r0_dia equal (${r0}+${dia}/2)*(-1)
variable _re equal (${re})*(-1)
variable _r0 equal (${r0})*(-1)
variable sigma equal ${dia}/2
variable dump equal ${itr}/50
variable image equal ${itr}/10
variable neigh equal 0.0002

#------------------------------------------------------------

atom_style sphere
newton off
communicate single vel yes
atom_modify map array
#lattice sc $a

#-------------------------------------------------------------

timestep 0.0000002
read_restart tptrestpackdatandone.3000000

#-------------------------------------------------------------

neighbor ${neigh} bin
neigh_modify every 1 delay 0

#----------------------------------------------------------------

fix vkn all property/global kn peratomtypepair 1 ${p_kn}
fix vkt all property/global kt peratomtypepair 1 ${p_kt}
fix vgn all property/global gamman peratomtypepair 1 ${p_gamma_n}
fix vgt all property/global gammat peratomtypepair 1 ${p_gamma_t}
fix fric all property/global coefficientFriction peratomtypepair 1 0.5
fix rfric all property/global coefficientRollingFriction peratomtypepair 1 0.5

#-------------------------------------------------------------

pair_style gran/hertz/history/stiffness rolling_friction cdt tangential_damping on
pair_coeff * *

#-------------------------------------------------------------

fix inncyl all wall/gran/hertz/history/stiffness primitive type 1 zcylinder 0.06 0.0 0.0 shear y -0.00628 rolling_friction cdt tangential_damping on
fix outcyl all wall/gran/hertz/history/stiffness primitive type 1 zcylinder 0.075 0.0 0.0 rolling_friction cdt tangential_damping on
fix zwall all wall/gran/hertz/history/stiffness primitive type 1 zplane 0.0 rolling_friction cdt tangential_damping on

#----------------------------------------------------------------

fix gravi all gravity 9.81 vector 0 0 -1
fix nveint all nve/sphere

#----------------------------------------------------------------

run 100

#----------------------------------------------------------------

#----------------------------------------------------------------

variable r1 equal ${r0}+${rs}
variable r2 equal ${r1}+${rs}
variable r3 equal ${r2}+${rs}
variable r4 equal ${r3}+${rs}
variable r5 equal ${r4}+${rs}
variable r6 equal ${r5}+${rs}
variable r7 equal ${r6}+${rs}
variable r8 equal ${r7}+${rs}
variable r9 equal ${r8}+${rs}
variable r10 equal ${r9}+${rs}
variable r11 equal ${r10}+${rs}
variable r12 equal ${r11}+${rs}
variable r13 equal ${r12}+${rs}
variable r14 equal ${r13}+${rs}
variable r15 equal ${r14}+${rs}

#----------------------------------------------------------------

region 1 cylinder z 0 0 ${r0} 0 ${ht} side out units box
region 2 cylinder z 0 0 ${r1} 0 ${ht} side in units box
region 3 cylinder z 0 0 ${r1} 0 ${ht} side out units box
region 4 cylinder z 0 0 ${r2} 0 ${ht} side in units box
region 5 cylinder z 0 0 ${r2} 0 ${ht} side out units box
region 6 cylinder z 0 0 ${r3} 0 ${ht} side in units box
region 7 cylinder z 0 0 ${r3} 0 ${ht} side out units box
region 8 cylinder z 0 0 ${r4} 0 ${ht} side in units box
region 9 cylinder z 0 0 ${r4} 0 ${ht} side out units box
region 10 cylinder z 0 0 ${r5} 0 ${ht} side in units box
region 11 cylinder z 0 0 ${r5} 0 ${ht} side out units box
region 12 cylinder z 0 0 ${r6} 0 ${ht} side in units box
region 13 cylinder z 0 0 ${r6} 0 ${ht} side out units box
region 14 cylinder z 0 0 ${r7} 0 ${ht} side in units box
region 15 cylinder z 0 0 ${r7} 0 ${ht} side out units box
region 16 cylinder z 0 0 ${r8} 0 ${ht} side in units box
region 17 cylinder z 0 0 ${r8} 0 ${ht} side out units box
region 18 cylinder z 0 0 ${r9} 0 ${ht} side in units box
region 19 cylinder z 0 0 ${r9} 0 ${ht} side out units box
region 20 cylinder z 0 0 ${r10} 0 ${ht} side in units box
region 21 cylinder z 0 0 ${r10} 0 ${ht} side out units box
region 22 cylinder z 0 0 ${r11} 0 ${ht} side in units box
region 23 cylinder z 0 0 ${r11} 0 ${ht} side out units box
region 24 cylinder z 0 0 ${r12} 0 ${ht} side in units box
region 25 cylinder z 0 0 ${r12} 0 ${ht} side out units box
region 26 cylinder z 0 0 ${r13} 0 ${ht} side in units box
region 27 cylinder z 0 0 ${r13} 0 ${ht} side out units box
region 28 cylinder z 0 0 ${r14} 0 ${ht} side in units box
region 29 cylinder z 0 0 ${r14} 0 ${ht} side out units box
region 30 cylinder z 0 0 ${r15} 0 ${ht} side in units box
#region 41 block ${_re} ${re} ${_re} ${re} 0 ${ht} units box
region avrgregion block 0 ${re} 0 ${re} 0 ${ht} units box

#--------------------------------------------------------------

region bin1 intersect 3 1 2 avrgregion units box
region bin2 intersect 3 3 4 avrgregion units box
region bin3 intersect 3 5 6 avrgregion units box
region bin4 intersect 3 7 8 avrgregion units box
region bin5 intersect 3 9 10 avrgregion units box
region bin6 intersect 3 11 12 avrgregion units box
region bin7 intersect 3 13 14 avrgregion units box
region bin8 intersect 3 15 16 avrgregion units box
region bin9 intersect 3 17 18 avrgregion units box
region bin10 intersect 3 19 20 avrgregion units box
region bin11 intersect 3 21 22 avrgregion units box
region bin12 intersect 3 23 24 avrgregion units box
region bin13 intersect 3 25 26 avrgregion units box
region bin14 intersect 3 27 28 avrgregion units box
region bin15 intersect 3 29 30 avrgregion units box

#---------------------------------------------------------------

compute 9 all property/atom x y z vx vy vz

#---------------------------------------------------------------

variable radii atom "c_9[1]^2 + c_9[2]^2"

variable radi atom "sqrt(v_radii)"

variable sin0 atom "c_9[2]/v_radi"

variable cos0 atom "c_9[1]/v_radi"

variable vtheta atom "(-1) * v_sin0 * c_9[4] + v_cos0 * c_9[5]"

#--------------------------------------------------------------

compute 11 all reduce/region bin1 ave v_vtheta
compute 12 all reduce/region bin2 ave v_vtheta
compute 13 all reduce/region bin3 ave v_vtheta
compute 14 all reduce/region bin4 ave v_vtheta
compute 15 all reduce/region bin5 ave v_vtheta
compute 16 all reduce/region bin6 ave v_vtheta
compute 17 all reduce/region bin7 ave v_vtheta
compute 18 all reduce/region bin8 ave v_vtheta
compute 19 all reduce/region bin9 ave v_vtheta
compute 20 all reduce/region bin10 ave v_vtheta
compute 21 all reduce/region bin11 ave v_vtheta
compute 22 all reduce/region bin12 ave v_vtheta
compute 23 all reduce/region bin13 ave v_vtheta
compute 24 all reduce/region bin14 ave v_vtheta
compute 25 all reduce/region bin15 ave v_vtheta

#----------------------------------------------------------------

fix 50 all ave/time 1000000 1 1000000 c_11 c_12 c_13 c_14 c_15 c_16 c_17 c_18 c_19 c_20 c_21 c_22 c_23 c_24 c_25 file restvalues.txt

#----------------------------------------------------------------

variable hb equal 0.015
variable rao equal 0.06
variable h0 equal 0.0

#----------------------------------------------------------------

variable h1 equal ${h0}+${hb}
variable h2 equal ${h1}+${hb}
variable h3 equal ${h2}+${hb}
variable h4 equal ${h3}+${hb}
variable h5 equal ${h4}+${hb}
variable h6 equal ${h5}+${hb}
variable h7 equal ${h6}+${hb}
variable h8 equal ${h7}+${hb}
variable h9 equal ${h8}+${hb}
variable h10 equal ${h9}+${hb}
variable h11 equal ${h10}+${hb}
variable h12 equal ${h11}+${hb}
variable h13 equal ${h12}+${hb}
variable h14 equal ${h13}+${hb}
variable h15 equal ${h14}+${hb}
variable h16 equal ${h15}+${hb}
variable h17 equal ${h16}+${hb}
variable h18 equal ${h17}+${hb}
variable h19 equal ${h18}+${hb}
variable h20 equal ${h19}+${hb}

#---------------------------------------------------------------
#---------------------------------------------------------------

region cylavgo cylinder z 0 0 ${rao} 0 ${ht} side out units box
region cylavge cylinder z 0 0 ${re} 0 ${ht} side in units box

#------------------------------------------------------------

region 101 block 0 ${re} 0 ${re} 0 ${h1} units box
region 102 block 0 ${re} 0 ${re} ${h1} ${h2} units box
region 103 block 0 ${re} 0 ${re} ${h2} ${h3} units box
region 104 block 0 ${re} 0 ${re} ${h3} ${h4} units box
region 105 block 0 ${re} 0 ${re} ${h4} ${h5} units box
region 106 block 0 ${re} 0 ${re} ${h5} ${h6} units box
region 107 block 0 ${re} 0 ${re} ${h6} ${h7} units box
region 108 block 0 ${re} 0 ${re} ${h7} ${h8} units box
region 109 block 0 ${re} 0 ${re} ${h8} ${h9} units box
region 1010 block 0 ${re} 0 ${re} ${h9} ${h10} units box
region 1011 block 0 ${re} 0 ${re} ${h10} ${h11} units box
region 1012 block 0 ${re} 0 ${re} ${h11} ${h12} units box
region 1013 block 0 ${re} 0 ${re} ${h12} ${h13} units box
region 1014 block 0 ${re} 0 ${re} ${h13} ${h14} units box
region 1015 block 0 ${re} 0 ${re} ${h14} ${h15} units box
region 1016 block 0 ${re} 0 ${re} ${h15} ${h16} units box
region 1017 block 0 ${re} 0 ${re} ${h16} ${h17} units box
region 1018 block 0 ${re} 0 ${re} ${h17} ${h18} units box
region 1019 block 0 ${re} 0 ${re} ${h18} ${h19} units box
region 1020 block 0 ${re} 0 ${re} ${h19} ${h20} units box

#--------------------------------------------------------------

region hbin1 intersect 3 cylavgo cylavge 101 units box
region hbin2 intersect 3 cylavgo cylavge 102 units box
region hbin3 intersect 3 cylavgo cylavge 103 units box
region hbin4 intersect 3 cylavgo cylavge 104 units box
region hbin5 intersect 3 cylavgo cylavge 105 units box
region hbin6 intersect 3 cylavgo cylavge 106 units box
region hbin7 intersect 3 cylavgo cylavge 107 units box
region hbin8 intersect 3 cylavgo cylavge 108 units box
region hbin9 intersect 3 cylavgo cylavge 109 units box
region hbin10 intersect 3 cylavgo cylavge 1010 units box
region hbin11 intersect 3 cylavgo cylavge 1011 units box
region hbin12 intersect 3 cylavgo cylavge 1012 units box
region hbin13 intersect 3 cylavgo cylavge 1013 units box
region hbin14 intersect 3 cylavgo cylavge 1014 units box
region hbin15 intersect 3 cylavgo cylavge 1015 units box
region hbin16 intersect 3 cylavgo cylavge 1016 units box
region hbin17 intersect 3 cylavgo cylavge 1017 units box
region hbin18 intersect 3 cylavgo cylavge 1018 units box
region hbin19 intersect 3 cylavgo cylavge 1019 units box
region hbin20 intersect 3 cylavgo cylavge 1020 units box

#--------------------------------------------------------------
#--------------------------------------------------------------

compute 1011 all reduce/region hbin1 ave v_vtheta
compute 1012 all reduce/region hbin2 ave v_vtheta
compute 1013 all reduce/region hbin3 ave v_vtheta
compute 1014 all reduce/region hbin4 ave v_vtheta
compute 1015 all reduce/region hbin5 ave v_vtheta
compute 1016 all reduce/region hbin6 ave v_vtheta
compute 1017 all reduce/region hbin7 ave v_vtheta
compute 1018 all reduce/region hbin8 ave v_vtheta
compute 1019 all reduce/region hbin9 ave v_vtheta
compute 1020 all reduce/region hbin10 ave v_vtheta
compute 1021 all reduce/region hbin11 ave v_vtheta
compute 1022 all reduce/region hbin12 ave v_vtheta
compute 1023 all reduce/region hbin13 ave v_vtheta
compute 1024 all reduce/region hbin14 ave v_vtheta
compute 1025 all reduce/region hbin15 ave v_vtheta
compute 1026 all reduce/region hbin16 ave v_vtheta
compute 1027 all reduce/region hbin17 ave v_vtheta
compute 1028 all reduce/region hbin18 ave v_vtheta
compute 1029 all reduce/region hbin19 ave v_vtheta
compute 1030 all reduce/region hbin20 ave v_vtheta

#----------------------------------------------------------------

fix 51 all ave/time 10000 1 10000 c_1011 c_1012 c_1013 c_1014 c_1015 c_1016 c_1017 c_1018 c_1019 c_1020 c_1021 c_1022 c_1023 c_1024 c_1025 c_1026 c_1027 c_1028 c_1029 c_1030 file resthvalues.txt

#----------------------------------------------------------------

variable veloi atom "c_9[4]^2 + c_9[5]^2 + c_9[6]^2"

variable velo atom "v_veloi^0.5"

compute 31 all reduce/region bin1 ave v_velo

fix 52 all ave/time 1000 1 1000 c_31 file restbinvel.values

#----------------------------------------------------------------

thermo 1
thermo_style custom step atoms
thermo_modify norm no

#----------------------------------------------------------------

restart 5000000 restrestpackdatandone

run 100000000

#----------------------------------------------------------------

ckloss's picture

ckloss | Mon, 03/04/2013 - 14:52

Hi krishnarajkp,

your simulation is a bit too complicated to be debugged with ease. If you can provide lean&clean input scripts and everything else that is necessary to run the simulation, I can have a look

Cheers
Christoph