Hi,
I am trying to scale velocities after NVT run with the following input file:
#KALJ NVT Nose' Hoover chain
units lj
atom_style atomic
boundary p p p #periodic boundary cond. in each direction
read_data Nip_3k.dat # read data file (incl.mass info)
pair_style lj/cut 2.5 # Define interaction potential.
pair_coeff 1 1 1.0 1.0 2.5 # type type eps sigma rcut
pair_coeff 1 2 1.5 0.80 2.0 #typeA typeB epsAB sigmaAB rcutAB=2.5*0.8=2.0
pair_coeff 2 2 0.5 0.88 2.2 #typeB typeB epsBB sigmaBB rcutBB=2.5*0.88=2.2
#timestep 0.0001 #Delta t #in prev. ljv11.f Delta t=0.02 here 0.02/sqrt(48)=0.0029
timestep 0.005
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes # Update neighbor
# set numerical integrator
# Initial mixing
fix 1 all nvt temp 0.475 0.475 $(100.0*dt)
variable etot equal ke+pe
fix aveEn all ave/time 1500000 2000000 v_etot
variable scaleEn equal (2*(f_aveEn-pe))/3
run 500000
unfix 1
fix 1 all nve
run 50000
unfix 1
fix 1 all nve
thermo 1000
thermo_style custom step temp pe etotal press density lx vol enthalpy
# Production
reset_timestep 0
# calculate the mean square displacement(MSD)
group A type 1
group B type 2
compute msdA A msd #default com=no and average=no so rvec(t=0) used
fix msdAfix A ave/time 1 1 1 c_msdA[4] file msdA.data
compute msdB B msd #default com=no and average=no so rvec(t=0) used
fix msdBfix B ave/time 1 1 1 c_msdB[4] file msdB.data
# determine radial distribution function g(r)
compute rdfAABBAB all rdf 25 1 1 2 2 1 2
fix myrdf all ave/time 25 8 1000 c_rdfAABBAB[*] file gofrAABBAB.data mode vector
# prints only if also some MD step run command follows
dump mydump all custom 1000 confdump.*.data id type x y z vx vy vz
dump_modify mydump sort id
run 20000
# Write the final configuration
write_data NiP_3k.dat
write_restart Nip_3k.rest
But I got this error message:
ERROR: Illegal fix ave/time command (…/fix_ave_time.cpp:52)
Last command: fix aveEn all ave/time 1500000 2000000 v_etot
Please how do fix this error? thank you in advance!
Igwe.