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Commit JT 052819

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- corrected examples in examples/SPIN/dipole_spin
- modified warning message in src/SPIN/pair_spin_dipole_*.cpp
This commit is contained in:
julient31
2019-05-28 15:31:03 -06:00
parent ed7c09ac81
commit 35be1724e3
5 changed files with 11 additions and 12 deletions
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2
examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
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@ -54,6 +54,6 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
thermo 50 thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000 run 2000

2
examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
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@ -56,6 +56,6 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
thermo 50 thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000 run 2000

5
examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
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@ -57,9 +57,6 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
thermo 50 thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 2000 run 2000
# min_style spin
# min_modify alpha_damp 1.0 discrete_factor 10
# minimize 1.0e-16 1.0e-16 10000 10000

7
src/SPIN/pair_spin_dipole_cut.cpp
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@ -152,15 +152,16 @@ void PairSpinDipoleCut::init_style()
neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->full = 1;
// checking if nve/spin is a listed fix // checking if nve/spin or neb/spin are a listed fix
int ifix = 0; int ifix = 0;
while (ifix < modify->nfix) { while (ifix < modify->nfix) {
if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
ifix++; ifix++;
} }
if (ifix == modify->nfix) if ((ifix == modify->nfix) && (comm->me == 0))
error->all(FLERR,"pair/spin style requires nve/spin"); error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");
// get the lattice_flag from nve/spin // get the lattice_flag from nve/spin

7
src/SPIN/pair_spin_dipole_long.cpp
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@ -154,15 +154,16 @@ void PairSpinDipoleLong::init_style()
neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->full = 1;
// checking if nve/spin is a listed fix // checking if nve/spin or neb/spin are a listed fix
int ifix = 0; int ifix = 0;
while (ifix < modify->nfix) { while (ifix < modify->nfix) {
if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break;
ifix++; ifix++;
} }
if (ifix == modify->nfix) if ((ifix == modify->nfix) && (comm->me == 0))
error->all(FLERR,"pair/spin style requires nve/spin"); error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin");
// get the lattice_flag from nve/spin // get the lattice_flag from nve/spin