Dear all,
I am working with EAM potential and metallic system. I have computed RDF for some non-equilibrium MD simulation, so as per the tutorial is concerned “compute rdf” will compute that within the force-cutoff range as defined in the eam file, and it’s working fine. But when I tried to compute rdf beyond the cutoff range, I was trying that with “rerun” command but it’s not working, which I have done is explained below----
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I dumped the trajectory information during MD run through “dump atom”
“dump trajinfo all atom 100 dump.trj” -
After the successful completion of MD run, I have changed the force-cutoff in eam file (in the 5th place of the 5th line, as it is “setfl” format)
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Then, with this modified eam file I ran this input,
clear
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 3.615
atom_modify map array
read_restart cufinal.restart # this restart file from previous MD run
pair_style eam/alloy
pair_coeff * * Cu01.eam.alloy Cu
thermo 10
compute myrdf all rdf 100
fix bfcrdf all ave/time 10 5 100 c_myrdf file mod_eam.rdf mode vector
rerun dump.trj first 0 last 1500 every 10 dump x y z purge yes add yes replace no format native (dump.trj file contain 1500 steps with 160000 atoms )
--------------------------------------------Terminal Output ---------------------------------------------------------------------------------------------------------------------------
LAMMPS (8 Oct 2012)
Lattice spacing in x,y,z = 3.615 3.615 3.615
Reading restart file …
WARNING: Restart file version does not match LAMMPS version (read_restart.cpp:470)
restart file = 11 Jan 2013, LAMMPS = 8 Oct 2012
orthogonal box = (-0.00376419 -0.00376419 -0.0188209) to (72.3038 72.3038 361.519)
1 by 1 by 4 MPI processor grid
160000 atoms
Memory usage per processor = 67.3461 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -566192.51 0 -566192.51 -66.113786
100 0 -560822.93 0 -560822.93 15911.572
200 0 -555253.39 0 -555253.39 35814.822
300 0 -550037.91 0 -550037.91 54684.642
400 0 -545267.14 0 -545267.14 72815.162
500 0 -539299.86 0 -539299.86 92709.553
600 0 -534726.55 0 -534726.55 110014.77
700 0 -529044.34 0 -529044.34 129488.01
800 0 -523658.63 0 -523658.63 148570.54
900 0 -518271.05 0 -518271.05 167742.01
1000 0 -512859.96 0 -512859.96 186950.52
1100 0 -507087.71 0 -507087.71 206796.31
1200 0 -502095.87 0 -502095.87 225338.2
1300 0 -496379.92 0 -496379.92 245072.17
1400 0 -491395.15 0 -491395.15 263553.94
1500 0 -485856 0 -485856 283092.67
Loop time of 37.6996 on 4 procs for 16 steps with 160000 atoms
Pair time () = 0 (0)
Neigh time () = 0 (0)
Comm time () = 0 (0)
Outpt time () = 0 (0)
Other time (%) = 37.6996 (100)
Nlocal: 40000 ave 40194 max 39700 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 47156.2 ave 50956 max 39803 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Neighs: 1.48304e+07 ave 1.95181e+07 max 1.27144e+07 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 59321778
Ave neighs/atom = 370.761
Neighbor list builds = 0
Dangerous builds = 0