New maintainer wanted!

[ltalirz]

lammps_interface is currently effectively unmaintained.

In order to keep the package functional and improve it, a new maintainer will be needed (in my last email exchange with Pete Boyd, the original author of this package, he also expressed this intention).
If you are interested in helping out with this, just let us know here and start, e.g. by taking on one of the open issues you think you can fix.

[htz1992213]

I'm Interested. Will try to make PRs on bug fixes.

[ltalirz]

Cheers, looking forward!

[kylincaster]

I would like to provide some helps on this projects too.

[ltalirz]

see e.g. #62 as an easy issue to start on

[jaharvey8]

fixed #62

[Raj123dev]

VARIABLES

variable fname index pc_data.txt
variable simname string pc_data # Assuming simname is a string

Initialization

units real
boundary p p p
atom_style molecular
log log.${simname}.txt
read_data ${fname}

Dreiding potential information

neighbor 0.4 bin
neigh_modify every 10 one 10000

bond_style harmonic
bond_coeff 1 1.61e22 3.37
bond_coeff 2 1.60e22 3.37
bond_coeff 3 1.57e22 3.76
bond_coeff 4 1.52e22 3.76

angle_style harmonic
angle_coeff 1 4.17e2 90.53
angle_coeff 2 1.42e2 32.65
angle_coeff 3 1.36e2 32.65

dihedral_style opls
dihedral_coeff 1 0.4109 -0.8192 0.1873 0.6718 -0.1202
dihedral_coeff 2 0.3270 0.3666 -0.1756 -0.3320 -0.06420
dihedral_coeff 3 0.4222 0.6021 0.1812 -0.4568 -0.4515
dihedral_coeff 4 0.3911 -0.7477 0.2187 0.5642 -0.2026

pair_style lj/cut
pair_coeff 1 1 0.4109 -0.8192 3.76 # 1-2-3-4
pair_coeff 2 2 0.3270 0.3666 3.37 # 1-4-3-2
pair_coeff 3 3 0.4222 0.6021 3.37 # 2-1-4-3
pair_coeff 4 4 0.3911 -0.7477 3.76 # 3-2-1-4

compute csym all centro/atom fcc
compute peratom all pe/atom

#####################################################

Equilibration (Langevin dynamics at 5000 K)

velocity all create 5000.0 1231
fix 1 all nve/limit 0.05
fix 2 all langevin 5000.0 5000.0 10.0 904297
thermo_style custom step temp
thermo 10000
timestep 1
run 1000000
unfix 1
unfix 2
write_restart restart.${simname}.dreiding1

#####################################################

Define Settings

compute eng all pe/atom
compute eatoms all reduce sum c_eng

#####################################################

Minimization

dump 1 all cfg 6 dump.comp_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz

reset_timestep 0
fix 1 all nvt temp 500.0 500.0 100.0
thermo 20
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
min_style cg
minimize 1e-25 1e-25 500000 1000000

print "All done"

help me with the above and its data file?

[ltalirz]

Hey @Raj123dev , this thread is about finding a new maintainer for lammps-interface.

For soliciting help with inputs, please open a separate thread