Hello everyone
Can any one help me figure out the mistake of writing this variable command in this way
variable stemp equal v_T1+v_y1 * (v_T2-v_T1)/(v_y2-v_y1)
I received an error saying
ERROR: Illegal variable command (src/variable.cpp:410)
Last command: variable stemp equal v_T1+v_y1 * (v_T2-v_T1)/(v_y2-v_y1)
this is the input file
NP_A_D.in (5.3 KB)
There must be no blanks or you must use quotes.
I removed the blanks and received another error.
ERROR: Variable inBrokenBonds: Invalid compute ID 'BondsSum' in variable formula (src/variable.cpp:1347)
Last command: velocity all create ${stemp} 12345 units box dist gaussian
I guess as you said the blanks cause that error.
But the other error is more complicated since the variable inBrokenBonds works fine when the condition of if " $(abs(v_T2-v_T1)) >70" command is satisfied. However, when elif " $(abs(v_T2-v_T1)) >1" I receive that error.
That error is not caused by any of the lines reported here.
yes, it’s from the excution on the second condition of if command. Can you please support me to spot the mistake?
this is the whole command I used:
variable T2 equal 350
variable T1 equal 340
variable y1 equal 0
variable y2 equal 0
timestep 0.001
##########################################
##########################################
label loop
variable i loop 2 2000
##---------------INITIALIZATION-------------------------------
units metal
dimension 3
boundary p p s
atom_style molecular
##---------------RELAXATION--------------------------------------
if "$i ==1 " then &
"read_data NP_A_Diamondene.data" &
"variable stemp equal 1" &
elif "$i ==2 " &
"variable stemp equal 345" &
"read_data relaxed_NP_A_Diamondene.data" &
else "read_data relaxed_NP_A_Diamondene.data"
##---------------ATOM DEFINITION------------------------------
group G1 type 1
group G2 type 2
group G3 type 3
group G4 type 4
##---------------FORCE FIELDS---------------------------------
bond_style harmonic
bond_coeff * 0.0 1.0
special_bonds lj/coul 1.0 1.0 1.0
pair_style airebo 3.0
pair_coeff * * CH.airebo C C C C
##---------------neighbor list---------------------------------
neighbor 2.0 bin
neigh_modify every 1
##---------------minimize---------------------------------
min_style sd
minimize 1.0e-4 1.0e-6 100 1000
##---------------SETTINGS-------------------------------------
reset_timestep 0
compute pePerAtom all pe/atom
compute Peall all pe
compute 2 all property/local batom1 batom2 btype
compute 3 all bond/local dist
velocity all create ${stemp} 12345 units box dist gaussian
fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 20 y 0 0 20 drag 0.1
fix 2 all momentum 1 linear 1 1 1 angular rescale
compute 11234 G1 coord/atom cutoff 2.0 1 2 3 4
compute 2234 G2 coord/atom cutoff 2.0 2 3 4
compute 334 G3 coord/atom cutoff 2.0 3 4
compute 44 G4 coord/atom cutoff 2.0 4
compute BondsSum all reduce sum c_11234[2] c_2234[2] c_334[2] c_11234[1] &
c_2234[1] c_334[1] c_44 c_11234[4] c_11234[3] c_2234[3]
variable inBrokenBonds equal 324-c_BondsSum[1]
variable midBrokenBonds equal 108-c_BondsSum[2]
variable outBrokenBonds equal 324-c_BondsSum[3]
variable 11Bonds equal c_BondsSum[4]*0.5
variable 22Bonds equal c_BondsSum[5]*0.5
variable 33Bonds equal c_BondsSum[6]*0.5
variable 44Bonds equal c_BondsSum[7]*0.5
variable totalBrokenBonds equal v_inBrokenBonds+v_midBrokenBonds+v_outBrokenBonds
variable recreatedBonds equal &
(c_BondsSum[4]+c_BondsSum[5]+c_BondsSum[6]+c_BondsSum[7])*0.5+c_BondsSum[8]+c_BondsSum[9]+c_BondsSum[10]
variable grossBrokenBonds equal v_totalBrokenBonds-v_recreatedBonds
if " $(abs(v_T2-v_T1)) <70" then &
"fix 9 all halt 400 v_totalBrokenBonds > 1.000000 error continue"
#In order to avoid errors czed from blown away atoms, deleted and leaving bonds behind.
# refresh/timestep bondtype Rmax probablity(100% seed)
fix 3 all bond/break 1 1 10.0 prob 1 85784
fix 4 all bond/break 1 2 10.0 prob 1 85784
fix 5 all bond/break 1 3 10.0 prob 1 85784
#fix 6 all bond/break 1 4 10.0 prob 1 85784
#fix 7 all bond/break 1 5 10.0 prob 1 85784
##---------------OUTPUT--------------------------------------
thermo_style custom step temp v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds &
v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_BondsSum[8] c_BondsSum[9] c_BondsSum[10]
dump ${i} all custom 1000 NP_A_DNT_6_${stemp}C id type x y z c_pePerAtom
thermo 200
thermo_modify lost warn
thermo_modify format 6 %4.0f
thermo_modify format 7 %4.0f
thermo_modify format 8 %6.0f
thermo_modify format 9 %3.0f
thermo_modify format 10 %3.0f
thermo_modify format 11 %3.0f
thermo_modify format 12 %5.0f
thermo_modify format 13 %3.0f
thermo_modify format 14 %3.0f
##---------------RELAXATION--------------------------------------
if "$i ==1 " then &
"run 500" &
else "run 500"
##---------------BiSection method--------------------------------------
if " $(abs(v_T2-v_T1)) >70" then &
"""if "${grossBrokenBonds}<1.000000 && $i>1" then
'if "${T1}>${T2}" then
"variable T1 equal ${stemp}"
"variable stemp equal ${T1}+400"
else "variable T1 equal ${stemp}"
"variable stemp equal (v_T1+v_T2)/2" '
else "variable T2 equal ${stemp}"
"variable stemp equal (v_T1+v_T2)/2" """ &
elif " $(abs(v_T2-v_T1)) >1" &
"""if "${grossBrokenBonds}<1.000000" then
"variable y1 equal v_grossBrokenBonds-1.000000"
"variable T1 equal ${stemp}"
"variable stemp equal v_T1+v_y1*(v_T2-v_T1)/(v_y2-v_y1)"
else "variable T2 equal ${stemp}"
"variable y2 equal v_grossBrokenBonds-1.000000"
"variable stemp equal v_T2-v_y2*(v_T2-v_T1)/(v_y2-v_y1)" """ &
else "quit"
if "$i==1" then &
"write_data relaxed_NP_A_Diamondene.data nocoeff nofix"
clear
next i
jump NP_A_Diamondene.in loop
##########################################
##########################################This is too complex and convoluted an input to easily spot an error, and there are no data files attached to run a trace. From this input the error makes no sense, since the failed command does not seem to directly or indirectly evaluate the variable that is causing the error. However, it is difficult to be certain without running a proper trace.
Overall this looks like you are trying to (ab)use the LAMMPS scripting language to do things that are beyond the complexity it was designed to handle. I don’t understand the logic of what you are trying to achieve and just looking at what is done and how makes my head hurt. 