Dear all,
I ran the TIP4P water simulation with the input script downloaded from http://www.orsi.sems.qmul.ac.uk/downloads/
but the following error message was printed out
PPPM initialization …
G vector (1/distance) = 0.239192
grid = 45 45 45
stencil order = 5
estimated absolute RMS force accuracy = 0.00323434
estimated relative force accuracy = 9.74012e-06
using double precision FFTs
3d grid and FFT values/proc = 140608 91125
Setting up run …
Memory usage per processor = 119.258 Mbytes
Step Temp TempAve Press PressAve PEAve_Mo DensAve
0 447.00931 0 nan 0 0 0
ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1905)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Could you tell me what can cause this?
Below is the input script I downloaded.
Reference: M. Orsi, Comparative assessment of the ELBA coarse-grained
model for water, Molecular Physics, DOI:10.1080/00268976.2013.844373
units real
atom_style full
read_data data.singleTIP4P-2005
include forcefield.TIP4P-2005
pair_modify tail yes
kspace_style pppm 1.0e-5
replicate 20 20 20
variable Nrun equal 1000
variable Nf equal {Nrun}/10
variable Ne equal 10
variable Nr equal {Nf}/{Ne}
variable Ndump equal {Nrun}/2
variable Nr_rdf equal 0.5*{Nrun}/{Ne}
variable watMoleMass equal 18.0153 # /(g/mol)
variable nAvog equal 6.0221415e23 # Avogadro’s number
variable watMoleculeMass equal ({watMoleMass}/{nAvog}) # /(g/molecule)
variable A3_in_cm3 equal 1e-24 # Angstrom^3 in cm^3
variable nAtoms equal atoms
variable nMolecules equal v_nAtoms/3
variable Text equal 298.0
variable Pext equal 1.0
group hydrogen type 1
group oxygen type 2
velocity all create ${Text} 1234
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
timestep 2.0
fix constrain all shake 1.0e-4 100 0 b 1 a 1
fix integrate all npt temp {Text} {Text} 100.0 iso {Pext} {Pext} 1000.0
fix removeMomentum all momentum 1 linear 1 1 1
compute T all temp
fix TempAve all ave/time {Ne} {Nr} ${Nf} c_T
variable P equal press
fix PressAve all ave/time {Ne} {Nr} ${Nf} v_P
compute PE all pe pair kspace
variable PE_Mol equal c_PE/v_nMolecules
fix PEAve_Mol all ave/time {Ne} {Nr} ${Nf} v_PE_Mol
variable Dens equal v_nMolecules*{watMoleculeMass}/(vol*{A3_in_cm3})
fix DensAve all ave/time {Ne} {Nr} ${Nf} v_Dens file wat.dens
compute msd oxygen msd com yes
fix msd oxygen ave/time 1 1 500 c_msd[4] file wat.msd
compute rdf all rdf 1000 2 2 # oxygen-oxygen
fix rdf all ave/time {Ne} {Nr_rdf} ${Nrun} c_rdf file wat.rdf mode vector
thermo_style custom step temp f_TempAve press f_PressAve f_PEAve_Mol f_DensAve
thermo_modify flush yes
thermo ${Nf}
dump trj all atom ${Ndump} wat.lammpstrj
run ${Nrun}
#write_restart restart.wat
Any assistance will be deeply appreciated.
Best wishes. Thanks !