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Commit JT 111919

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- generated fresh log. files in examples
- corrected some of the examples
This commit is contained in:
julient31
2019-11-19 15:50:56 -07:00
parent a0c51b40b9
commit b4ba356f7b
65 changed files with 10439 additions and 4514 deletions
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8
examples/SPIN/setforce_spin/in.spinmin.setforce → examples/SPIN/setforce_spin/in.spin.setforce
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@ -8,7 +8,7 @@ atom_style spin
atom_modify map array
lattice sc 3.0
region box block 0.0 10.0 0.0 10.0 0.0 1.0
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
@ -47,13 +47,13 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 1000
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 50000 1000
minimize 1.0e-16 1.0e-16 1000 100

141
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 Normal file
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@ -0,0 +1,141 @@
LAMMPS (30 Oct 2019)
units metal
dimension 3
boundary f f f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.0
Lattice spacing in x,y,z = 3 3 3
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
Created orthogonal box = (0 0 0) to (30 30 12)
1 by 1 by 1 MPI processor grid
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000591993 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 2.19345e-05 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
mass 2 55.845
set region reg1 spin 2.2 0.0 0.0 1.0
120 settings made for spin
set region reg2 spin/random 31 2.2
80 settings made for spin/random
group fixed_spin region reg1
120 atoms in group fixed_spin
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
fix 3 all langevin/spin 0.0 0.1 21
fix 4 all nve/spin lattice frozen
timestep 0.0001
compute out_mag all spin
variable magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.2
ghost atom cutoff = 3.2
binsize = 1.6, bins = 19 19 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956838
200 0.02 -0.00014757052323624 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713707
300 0.03 2.64982966536903e-05 0.590029694756149 0.590102003120244 5.22539631503911e-05 0.0838351677819021
400 0.04 1.77805448780044e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245033
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433938002
600 0.06 2.24103407431009e-06 0.590257551861528 0.590331542128336 2.99360370345602e-08 0.0838420708305254
700 0.07 7.12179152899672e-07 0.5902614042958 0.590335413637883 2.51559188415894e-09 0.0838423375091772
800 0.08 2.20574733078571e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463501
900 0.09 6.72564339382342e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620733
1000 0.1 2.03001940418668e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944954
Loop time of 0.128906 on 1 procs for 1000 steps with 200 atoms
98.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
0.251043691627 0.0838424398641 0.0838424398945
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 87.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.10
Output | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 4.85
Modify | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 2.84
Other | | 0.006197 | | | 4.81
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 920 ave 920 max 920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 920
Ave neighs/atom = 4.6
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

141
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 Normal file
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@ -0,0 +1,141 @@
LAMMPS (30 Oct 2019)
units metal
dimension 3
boundary f f f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.0
Lattice spacing in x,y,z = 3 3 3
region box block 0.0 10.0 0.0 10.0 0.0 4.0
create_box 2 box
Created orthogonal box = (0 0 0) to (30 30 12)
2 by 2 by 1 MPI processor grid
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000560045 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 0.000101089 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
mass 2 55.845
set region reg1 spin 2.2 0.0 0.0 1.0
120 settings made for spin
set region reg2 spin/random 31 2.2
80 settings made for spin/random
group fixed_spin region reg1
120 atoms in group fixed_spin
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
fix 3 all langevin/spin 0.0 0.1 21
fix 4 all nve/spin lattice frozen
timestep 0.0001
compute out_mag all spin
variable magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.2
ghost atom cutoff = 3.2
binsize = 1.6, bins = 19 19 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832
200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705
300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014
400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997
600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252
700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767
800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
Loop time of 0.0892034 on 4 procs for 1000 steps with 200 atoms
91.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
0.251043691627 0.0838424398641 0.0838424398945
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032445 | 0.038594 | 0.054315 | 4.6 | 43.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020121 | 0.035668 | 0.042827 | 4.8 | 39.98
Output | 0.0024662 | 0.0025705 | 0.0028648 | 0.3 | 2.88
Modify | 0.00099444 | 0.0010954 | 0.0011995 | 0.2 | 1.23
Other | | 0.01128 | | | 12.64
Nlocal: 50 ave 50 max 50 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 34.5 ave 48 max 22 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 230 ave 230 max 230 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 920
Ave neighs/atom = 4.6
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00