Dump into a File

LAMMPS LAMMPS General Discussion
1

Dear Lammps Team,

I am a new user to lammps. I would like to dump some data into a file using the following command:

fix statdump all print 1 "${st} ${tm} ${Et} ${Ep} ${Ek} ${tmp} ${pr} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" screen no file dump.stat

but at the end of the computation the file is empty.
Below is how my lammps input file is written:

#   LAMMPS input file



######### INITIALISATION ########
units            metal                  
dimension        3                      
boundary         p p p        #PBC in x y and z         
atom_style       atomic      #each atom comes with its charge          
read_data        lam11 
########################################################


####VARIABLES
variable GeSe string Glass        

variable          st    equal step
variable          tm    equal step
variable          Et    equal etotal-v_baseline
variable          Ep    equal pe-v_baseline
variable          Ek    equal ke
variable          tmp   equal temp
variable          pr    equal press/10000
variable          sxx   equal pxx/10000
variable          syy   equal pyy/10000
variable          szz   equal pzz/10000
variable          sxy   equal pxy/10000
variable          sxz   equal pxz/10000
variable          syz   equal pyz/10000
 
log              GeSe.log
########################################################


#####INTERATOMIC POTENTIAL
pair_style vashishta 
pair_coeff * *   "./GeSe.vashishta" Ge Se 
##########################################################
dump  1 all custom 10 dump.GeSe.equil.* id x y z  


undump 1
######PROPERTY COMPUTES
compute peratom all pe/atom
compute virial all stress/atom NULL
##########################################################
dump            mydmp all atom 10 dump.lammpstrj
#######MINIMIZATION

thermo		10     #output thermodynamics every 1000 timesteps


fix statdump all print 1 "${st} ${tm} ${Et} ${Ep} ${Ek} ${tmp} ${pr} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" screen no file dump.stat
dump posdump all custom 1  dump.positions type x y z
dump forcedump all custom 1  dump.forces type fx fy fz

minimize	1.0e-7 1.0e-10 10000  100000  #minimize etol ftol maxiter maxeval, maxeval = max number of force/energy evaluations
reset_timestep 0
timestep 0.001


compute srdf all rdf 100 1 1 cutoff 10.0  #5.0

fix myfix all ave/time 1 10000 10000 c_srdf[1] c_srdf[2] c_srdf[3] file GeSerdf_solid.txt mode vector
dump dump_1 all custom 100 rdf.dump id type x y z ix iy iz vx vy vz
2

What is your LAMMPS version?

3

I am using lammps/3mar2020

4

Please update and try again. We do not investigate issues in old versions.

5

I have compiled a new version of lammps.

Now there is an issue with the potential that I am using.

LAMMPS (29 Sep 2021 - Update 3)
using 1 OpenMP thread(s) per MPI task
Reading data file …
orthogonal box = (0.0000000 0.0000000 0.0000000) to (20.292000 20.292000 20.292000)
3 by 4 by 4 MPI processor grid
reading atoms …
256 atoms
read_data CPU = 0.010 seconds
ERROR: Unrecognized pair style ‘vashishta’ is part of the MANYBODY package which is not enabled in this LAMMPS binary. (…/force.cpp:278)
Last command: pair_style vashishta
~

6

This is not an issue with your potential but with how you configured and compiled LAMMPS. You simply didn’t include the required functionality. Please check the error message and then read 6. Optional packages — LAMMPS documentation and 3.6. Include packages in build — LAMMPS documentation

7

Thank you.
It works.