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New MPI algorithm (still to be checked)

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This commit is contained in:
julient31
2017-11-28 13:52:08 -07:00
parent f1182df776
commit 49f0a7a89a
3 changed files with 120 additions and 26 deletions
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16
examples/SPIN/in.co_magnetomech
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@ -8,6 +8,8 @@ dimension 3
boundary p p p
#boundary f f f
#newton off
#setting atom_style to spin:
atom_style spin
@ -21,7 +23,7 @@ atom_modify map array
###########################
lattice fcc 3.54
region box block 0.0 8.0 0.0 8.0 0.0 8.0
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
@ -36,21 +38,19 @@ group single_spin id 10
mass 1 58.93
#Setting spins orientation and moment
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
set group single_spin spin/random 11 1.72
set group all spin/random 31 1.72
#set group all spin 1.72 0.0 0.0 1.0
#set group single_spin spin/random 11 1.72
velocity all create 200 4928459 rot yes dist gaussian
#Magneto-mechanic interactions for bulk fcc Cobalt
#pair_style pair/spin/exchange 4.0
#pair_style eam/alloy
#pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co
#pair_style pair/spin 4.0
@ -114,6 +114,6 @@ thermo_modify format float %20.15g
dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz
#Running the simulations for N timesteps
#run 100
run 10000
#run 2