Dear Lammps users,
I want to relax the wurtzite structure by SW polymorphic potentiel , but when I try to do simulation with Lammps, I got an error.
I have attached the input data and the code for relaxation.
LAMMPS (29 Sep 2021 - Update 1)
relaxation for lattice constant
P1 Initialization basic condition
units metal
#package omp 0 neigh yes # Nthreads=0 for default value set by OMP_NUM_THREADS environment
dimension 3
#how MPI tasks are mapped to the simulation box
processors * * *
boundary p p p
atom_style atomic
#atom_modify
P2 setup box and create atoms and groupen atoms
read struct.data
read_data perfectwz.data
Reading data file …
orthogonal box = (-1.1275740 0.0000000 0.0000000) to (13.530880 10.416080 8.7716640)
5 by 4 by 2 MPI processor grid
reading atoms …
420 atoms
read_data CPU = 0.009 seconds
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
P3 Potential config: Pair style for atomic interactions
pair_style polymorphic
pair_coeff * * GaN_sw.poly N Ga
Reading polymorphic potential file GaN_sw.poly with DATE: 2015-12-09
#pair_style sw
#pair_coeff * * GaN.sw N Ga
P4 Define and initialize atomic configuration
fix F1 all box/relax aniso 0 vmax 0.01 fixedpoint 0 0 0
P4 Fixes for time integration and constraints
thermo 1
thermo_style custom step press etotal vol lx ly lz
compute atmE all pe/atom
dump D1 all custom 100 rlx_struct.dump.* id type x y z fx fy fz c_atmE
P5 Run or minimize
min_style cg
minimize 1.0e-15 1.0e-15 1000 10000
Neighbor list info …
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.36
ghost atom cutoff = 5.36
binsize = 2.68, bins = 6 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair polymorphic, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.611 | 5.617 | 5.621 Mbytes
Step Press TotEng Volume Lx Ly Lz
0 -nan -nan 1339.2895 14.658454 10.41608 8.771664
ERROR: Non-numeric pressure - simulation unstable (…/fix_box_relax.cpp:732)
Last command: minimize 1.0e-15 1.0e-15 1000 10000
in.LattCont (1.15 KB)
perfectwz.data (13 KB)