diff --git a/doc/src/fix_integration_spin.txt b/doc/src/fix_integration_spin.txt index f03ddab79e..4538e22284 100644 --- a/doc/src/fix_integration_spin.txt +++ b/doc/src/fix_integration_spin.txt @@ -51,6 +51,15 @@ This fix style can only be used if LAMMPS was built with the SPIN package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. +When the spin algorithm is used for serial calculations, it is +necessary to define a map via the atom_modify command. +Typically, by adding the command: + +atom_modify map array :pre + +before you create the simulation box. Note that the keyword "hash" +instead of "array" is also valid. + [Related commands:] "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html @@ -64,4 +73,5 @@ section for more info on packages. 86(5), 898. (2001). :link(Tranchida1) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 8507f4aa4f..20e98eba87 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -98,4 +98,5 @@ This fix has to be the last defined magnetic fix before the integration fix [(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009) :link(Tranchida2) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index c1b20dfe94..e6938afd40 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -78,4 +78,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida3) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_me.txt index 8b3b69fdee..bc4b6b840b 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_me.txt @@ -69,4 +69,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005) :link(Tranchida4) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_soc_dmi.txt b/doc/src/pair_spin_soc_dmi.txt index acbd5148ad..a3a9bb3172 100644 --- a/doc/src/pair_spin_soc_dmi.txt +++ b/doc/src/pair_spin_soc_dmi.txt @@ -81,4 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida5) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_soc_neel.txt b/doc/src/pair_spin_soc_neel.txt index ffe0fed3c2..44ca5b3b22 100644 --- a/doc/src/pair_spin_soc_neel.txt +++ b/doc/src/pair_spin_soc_neel.txt @@ -81,5 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida6) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. - +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index c6c73e531d..65304794d8 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p f -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice sc 3.96 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 8428e1fe9e..25512daab7 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 68a9316e3b..d63c333962 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array #lattice hcp 2.5071 2.5071 4.0695 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 86db12afe5..5d436ebb21 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice bcc 2.8665 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 7511795bcf..b42147373c 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.524 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 3a49dd4a33..1f56df2564 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,3 +1,4 @@ +<<<<<<< HEAD # start a spin-lattice simulation from a data file clear units metal @@ -10,10 +11,25 @@ atom_style spin atom_modify map array read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +======= +clear +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data + +>>>>>>> Commit before meeting 032218 mass 1 58.93 # define magneto-mechanical potentials and forces +<<<<<<< HEAD pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 @@ -28,6 +44,23 @@ fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs and computes +======= +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all integration/spin serial +timestep 0.0001 + +# define outputs +>>>>>>> Commit before meeting 032218 compute out_mag all compute/spin compute out_pe all pe @@ -43,8 +76,14 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g +<<<<<<< HEAD compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 +======= +dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz + +run 10000 +>>>>>>> Commit before meeting 032218 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 2e3a465cab..2afcfb6291 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,5 +1,3 @@ -# read a dump file for a sim. of magnetic cobalt - clear units metal atom_style spin @@ -7,7 +5,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 @@ -22,48 +20,26 @@ create_atoms 1 box 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 - velocity all create 200 4928459 rot yes dist gaussian -#Magneto-mechanic interactions for bulk fcc Cobalt +# define magneto-mechanical potentials and forces pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 - -# cobalt eam potential pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co - -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 neighbor 1.0 bin neigh_modify every 1 check no delay 0 -#Magnetic field fix -#Type | Intensity (T or eV) | Direction fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed fix 2 all langevin/spin 0.0 0.0 0.0 21 -#Magnetic integration fix fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) timestep 0.0001 -################## -#######run######## -################## +# define outputs compute out_mag all compute/spin compute out_pe all pe @@ -80,10 +56,7 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -#Dump the positions and spin directions of magnetic particles (vmd format) dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz -#Running the simulations for N timesteps -run 100 -#run 10000 +run 1000