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Merge pull request #1692 from julient31/restart-correction

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Bug correction in the SPIN package, and fix nve/spin option modification
This commit is contained in:
Axel Kohlmeyer
2019-10-04 09:55:40 +02:00
committed by GitHub
parent ed87faec17 a6a78208aa
commit a102d2343e
19 changed files with 36 additions and 27 deletions
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2
doc/src/fix_langevin_spin.txt
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@ -50,7 +50,7 @@ As an example:
fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0
fix 2 all langevin/spin 300.0 0.01 21
fix 3 all nve/spin lattice yes :pre
fix 3 all nve/spin lattice moving :pre
is correct, but defining a force/spin command after the langevin/spin command
would give an error message.

20
doc/src/fix_nve_spin.txt
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@ -15,22 +15,26 @@ fix ID group-ID nve/spin keyword values :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
nve/spin = style name of this fix command :l
keyword = {lattice} :l
{lattice} value = {no} or {yes} :pre
{lattice} value = {moving} or {frozen}
moving = integrate both spin and atomic degress of freedom
frozen = integrate spins on a fixed lattice :pre
:ule
[Examples:]
fix 3 all nve/spin lattice yes
fix 1 all nve/spin lattice no :pre
fix 3 all nve/spin lattice moving
fix 1 all nve/spin lattice frozen :pre
[Description:]
Perform a symplectic integration for the spin or spin-lattice system.
The {lattice} keyword defines if the spins are integrated on a lattice
of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).
By default (lattice = yes), a spin-lattice integration is performed.
of fixed atoms (lattice = frozen), or if atoms are moving
(lattice = moving).
The first case corresponds to a spin dynamics calculation, and
the second to a spin-lattice calculation.
By default a spin-lattice integration is performed (lattice = moving).
The {nve/spin} fix applies a Suzuki-Trotter decomposition to
the equations of motion of the spin lattice system, following the scheme:
@ -63,7 +67,9 @@ instead of "array" is also valid.
"atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
[Default:] none
[Default:]
The option default is lattice = moving.
:line

2
examples/SPIN/bfo/in.spin.bfo
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@ -32,7 +32,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice no
fix 3 all nve/spin lattice frozen
timestep 0.0002

2
examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
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@ -35,7 +35,7 @@ fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -37,7 +37,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001

2
examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
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@ -33,7 +33,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
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@ -35,7 +35,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
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@ -36,7 +36,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/iron/in.spin.iron
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@ -33,7 +33,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/iron/in.spin.iron_cubic
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@ -31,7 +31,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/nickel/in.spin.nickel
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@ -33,7 +33,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/nickel/in.spin.nickel_cubic
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@ -35,7 +35,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options

2
examples/SPIN/read_restart/in.spin.read_data
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@ -20,7 +20,7 @@ neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes

2
examples/SPIN/read_restart/in.spin.restart
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@ -24,7 +24,7 @@ neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs

2
examples/SPIN/read_restart/in.spin.write_restart
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@ -29,7 +29,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice no
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options

2
examples/SPIN/setforce_spin/in.spinmin.setforce
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@ -35,7 +35,7 @@ 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 no
fix 4 all nve/spin lattice frozen
timestep 0.0001

5
src/SPIN/fix_nve_spin.cpp
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@ -91,12 +91,17 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
// defining lattice_flag
// changing the lattice option, from (yes,no) -> (moving,frozen)
// for now, (yes,no) still works (to avoid user's confusions).
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"lattice") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command");
if (strcmp(arg[iarg+1],"no") == 0) lattice_flag = 0;
else if (strcmp(arg[iarg+1],"frozen") == 0) lattice_flag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) lattice_flag = 1;
else if (strcmp(arg[iarg+1],"moving") == 0) lattice_flag = 1;
else error->all(FLERR,"Illegal fix/NVE/spin command");
iarg += 2;
} else error->all(FLERR,"Illegal fix/NVE/spin command");

2
src/SPIN/pair_spin_exchange.cpp
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@ -504,7 +504,7 @@ void PairSpinExchange::read_restart(FILE *fp)
fread(&J1_mag[i][j],sizeof(double),1,fp);
fread(&J1_mech[i][j],sizeof(double),1,fp);
fread(&J2[i][j],sizeof(double),1,fp);
fread(&J2[i][j],sizeof(double),1,fp);
fread(&J3[i][j],sizeof(double),1,fp);
fread(&cut_spin_exchange[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world);

6
src/SPIN/pair_spin_neel.cpp
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@ -643,10 +643,8 @@ void PairSpinNeel::allocate()
memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3");
memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq");
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
@ -694,11 +692,11 @@ void PairSpinNeel::read_restart(FILE *fp)
fread(&g1[i][j],sizeof(double),1,fp);
fread(&g1_mech[i][j],sizeof(double),1,fp);
fread(&g2[i][j],sizeof(double),1,fp);
fread(&g2[i][j],sizeof(double),1,fp);
fread(&g3[i][j],sizeof(double),1,fp);
fread(&q1[i][j],sizeof(double),1,fp);
fread(&q1_mech[i][j],sizeof(double),1,fp);
fread(&q2[i][j],sizeof(double),1,fp);
fread(&q2[i][j],sizeof(double),1,fp);
fread(&q3[i][j],sizeof(double),1,fp);
fread(&cut_spin_neel[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world);