Hi, dear Users,
I am a new lammps user and recently I want to simulate strain experiment about PETG. After 300000 time equilibrium I began to stretch the chains. Funny is, I use same tension.in fiel for pure PETG, PETG+water, PETG+ethanol and PETG+methanol. It is work for pure PETG and PETG+water, but by the other here shows an error: ERROR on proc 264: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm.cpp:1945)
I have tried with faster and slower rate but it didnt work.
Here is my tension.in
LAMMPS atomistic input script
echo screen
units real
atom_style full
pair_style lj/class2/coul/long 9.5 9.5
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_modify mix sixthpower tail yes
special_bonds lj/coul 0 0 1
Interaction potential definition
read_data data.300000
Integration conditions (check)
timestep 0.5
kspace_style pppm 1e-5
fix mom all momentum 100 linear 1 1 1 angular
#--------------- Variables Definition---------
thermo 1000
thermo_style custom step dt temp vol density etotal ke lx ly lz press pxx pyy pzz pe evdwl ecoul ebond eangle edihed eimp
variable temp index 300
variable tmp equal “lx”
variable L0 equal ${temp}
variable srate equal “1.0e-5” # change it from 5-7
variable srate1 equal “v_srate”
variable strain equal “(lx-v_L0)/v_L0”
variable p1 equal “v_strain”
variable p2 equal “-pxx/10000*1.01325”
variable p3 equal “-pyy/10000*1.0132”
variable p4 equal “-pzz/10000*1.0132”
variable p5 equal “lx”
variable p6 equal “ly”
variable p7 equal “lz”
variable p8 equal “press”
variable p9 equal “pxy”
variable p10 equal “pxz”
variable p11 equal “pyz”
variable step equal step
variable dt equal dt
variable vol equal vol
variable dens equal density
variable etotal equal etotal
variable ke equal ke
variable pe equal pe
variable tmp equal “lx”
variable L0 equal ${temp}
variable srate equal “1.0e-5” # change it from 5-7
variable srate1 equal “v_srate”
variable strain equal “(lx-v_L0)/v_L0”
variable p1 equal “v_strain”
variable p2 equal “-pxx/10000*1.01325”
variable p3 equal “-pyy/10000*1.0132”
variable p4 equal “-pzz/10000*1.0132”
variable p5 equal “lx”
variable p6 equal “ly”
variable p7 equal “lz”
variable p8 equal “press”
variable p9 equal “pxy”
variable p10 equal “pxz”
variable p11 equal “pyz”
variable step equal step
variable dt equal dt
variable vol equal vol
variable dens equal density
variable etotal equal etotal
variable ke equal ke
variable pe equal pe
variable evdwl equal evdwl
variable ecoul equal ecoul
variable ebond equal ebond
variable eangle equal eangle
variable edihed equal edihed
variable eimp equal eimp
#--------------- Deformation ------------------
reset_timestep 0
timestep 0.5
fix 1 all npt temp 300 300 50 y 0 0 500 z 0 0 500 nreset 1000
fix 2 all deform 1 x trate ${srate1} units box remap x
fix def1 all print 1000 “{step} {dt} {temp} {vol} {dens} {etotal} {ke} {pe} {evdwl} {ecoul} {ebond} {eangle} {edihed} ${eimp}” file energies_npt.dat screen no title “step dt temp vol density etotal ke pe evdwl ecoul ebond eangle edihed eimp”
fix def2 all print 1000 “{step} {dt} {temp} {vol} {etotal} {p1} {p2} {p3} {p4} {p5} {p6} {p7} {p8} {p9} {p10} {p11}” file tension_npt.dat screen no title “step dt temp vol p1 p2 p3 p4 p5 p6 p7 p8 p9 p10 p11”
dump 1 all cfg 10000 dump.tensile_* mass type xs ys zs fx fy fz id q mol
dump_modify 1 element o_2 ho2 oh c hc c1 c_1 o_1 cp ho
run 200000
write_data tension.data
print “ALL DONE!”
Thanks for your help!
Best regards