Dear all,

I ran the Water and gold hybrid simulation with fewer atoms. Contrary

to popular belief, the PPPM started to work, but another error came

up...as follows:

PPPM initialization ...

G vector = 0.848414

grid = 360 360 360

RMS precision = 7.18753e-05

brick FFT buffer size/proc = 48627125 46656000 1199025

terminate called after throwing an instance of 'std::bad_alloc'

what(): St9bad_alloc

Aborted

What can cause this? Below is the input script again:

# Nanofluid simulation input script

dimension 3

units metal

boundary p p p

neighbor 0.3 bin

neigh_modify delay 5

atom_style full

kspace_style pppm/tip4p 1.0e-4

read_data dataNULLcharge.nanofluid

#Pair_style hybrid definition

pair_style hybrid lj/cut/coul/long/tip4p 2 1 1 1 0.1250 2.5 eam lj/cut 2.5

#Definition of pair coefficients

#Water

pair_coeff 1*2 1*2 lj/cut/coul/long/tip4p 0.0 0.0 2.5 #pair

coefficients for tip4p between OH (LJ parameters set to zero)

pair_coeff 1 1 lj/cut/coul/long/tip4p 0.0 0.0 2.5 #pair

coefficients for tip4p between HH (LJ parameters set to zero)

pair_coeff 2 2 lj/cut/coul/long/tip4p 0.16275 3.16435 2.5 #pair

coefficients for tip4p between OO

bond_style harmonic

bond_coeff 1 450.000000 1.000000 #still not sure about these. How

did you work out that K is 450.000000!

angle_style harmonic

angle_coeff 1 55.000000 104.52 #still not sure about these. How did

you work out that K is 55.000000!

#Gold

pair_coeff 3 3 eam Au_u3.eam #pair coefficients for gold - where did

this come from???

#Water and gold together

pair_coeff 1*2 3 lj/cut 0.0 0.0 2.5 #pair coefficients for

interaction between water and gold is this correctly defined???

group hydrogen type 1

group oxygen type 2

group gold type 3

group all union hydrogen oxygen gold

fix 1 all nve

fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0

fix 3 all enforce2d

thermo 50

run 1000

Thanks once again for your continued support.

Kind regards,

Folayo Osekita

MEng Student, Queen Mary, University of London