Hello I'm new to this mail list so please be patient with me, I'm trying to simulate a box of some kind of metal and I'd like to apply a pressure to the system and reach the equilibrium to check the new values of energy and so on for my system.
I've include in my input this really simple code
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
read_restart wr_a_\{latconst\}\_t\_{tempconst}_s_100000.out
# ---------- Define Interatomic Potential ---------------------
pair_style eam/alloy
pair_coeff * * something.alloy something
neighbor 0.3 bin
neigh_modify delay 10 check yes
# ---------- Define Settings ---------------------
compute eng all pe/atom
compute eatoms all reduce sum c_eng
thermo 10
thermo_style custom step pe ke temp vol press lx ly lz pxx pyy pzz c_eatoms
#run minimization to equilibrium with stress
reset_timestep 0
fix 1 all box/relax iso 100000.0 vmax 0.001
min_style cg
minimize 1e-7 1e-15 5000 5000
write_restart wr_a_\{latconst\}\_t\_{tempconst}_last.out
print "All done!"
I've played with values of vmax, etol and was able to reach a minimization but my values where without meaning for me
[...]
Reading restart file ...
orthogonal box = (0 0 0) to (34 34 34)
1 by 1 by 1 MPI processor grid
2000 atoms
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
Memory usage per processor = 3.08203 Mbytes
Step PotEng KinEng Temp Volume Press Lx Ly Lz Pxx Pyy Pzz eatoms
0 -8339.3201 103.26774 399.65684 39304 64883.874 34 34 34 83472.197 55666.25 55513.174 -8339.3201
10 -8300.023 103.26774 399.65684 38469.849 102349.52 33.75775 33.75775 33.75775 121046.76 93213.075 92788.716 -8300.023
20 -8306.8389 103.26774 399.65684 38484.38 100391.01 33.762 33.762 33.762 119022.57 91293.3 90857.17 -8306.8389
30 -8314.2896 103.26774 399.65684 38455.321 99912.146 33.7535 33.7535 33.7535 118460.91 90876.134 90399.394 -8314.2896
40 -8330.4108 103.26774 399.65684 38339.229 101020.87 33.7195 33.7195 33.7195 119482.63 92106.486 91473.502 -8330.4108
50 -8346.2263 103.26774 399.65684 38368.23 96918.531 33.728 33.728 33.728 115561.31 87972.81 87221.474 -8346.2263
60 -8341.0689 103.26774 399.65684 38107.748 108201.98 33.6515 33.6515 33.6515 126998.51 99305.667 98301.766 -8341.0689
70 -8398.6323 103.26774 399.65684 38133.23 98906.393 33.658999 33.658999 33.658999 126222.84 86814.641 83681.697 -8398.6323
74 -8394.636 103.26774 399.65684 38057.444 102855.18 33.636686 33.636686 33.636686 130779.88 90557.856 87227.795 -8394.636
Loop time of 0.408195 on 1 procs (1 MPI x 1 OpenMP) for 74 steps with 2000 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8339.32011951 -8472.43947926 -8472.4398971
Force two-norm initial, final = 2791.13 8.02246
Force max component initial, final = 2790.9 3.10658
Final line search alpha, max atom move = 1.8185e-06 5.64931e-06
Iterations, force evaluations = 74 129
[...]
Why the energy values that he print like final (-8472) is different form the last written in thermo (-8394)?
Obviously the ratio is really low but I'm scared that there is something that I don't understand in this process, any hint will be really appreciated, thx a lot
Paola
