From 2d7494186c053e96d85440dd4892566072f9d90e Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 19:37:24 -0600 Subject: [PATCH] rerun all validations tests (modifed one) --- .../test-spin-precession.in | 18 ++++++++------- .../validation_damped_exchange/two_spins.data | 22 ------------------- .../validation_nvt/in.spin.nvt_lattice | 2 +- .../validation_nvt/in.spin.nvt_spin | 2 +- src/SPIN/pair_spin_exchange.cpp | 4 ---- 5 files changed, 12 insertions(+), 36 deletions(-) delete mode 100644 examples/SPIN/test_problems/validation_damped_exchange/two_spins.data diff --git a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in index 0ca49364d2..86da20e6f9 100644 --- a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in +++ b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in @@ -5,22 +5,24 @@ atom_style spin atom_modify map array boundary f f f -read_data two_spins.data +atom_modify map array +lattice sc 3.0 +region box block 0 2 0 1 0 1 +create_box 1 box +create_atoms 1 box + +mass 1 55.845 +set atom 1 spin 2.0 1.0 0.0 0.0 +set atom 2 spin 2.0 0.0 1.0 0.0 pair_style spin/exchange 3.1 pair_coeff * * exchange 3.1 11.254 0.0 1.0 -group bead type 1 - -variable H equal 0.0 -variable Kan equal 0.0 variable Temperature equal 0.0 variable RUN equal 30000 fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix_modify 2 energy yes -fix 3 all langevin/spin ${Temperature} 0.01 12345 +fix 2 all langevin/spin ${Temperature} 0.01 12345 compute out_mag all spin compute out_pe all pe diff --git a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data deleted file mode 100644 index 013f813751..0000000000 --- a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data +++ /dev/null @@ -1,22 +0,0 @@ -LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0 - -2 atoms -1 atom types - -0.0 6.0 xlo xhi -0.0 3.0 ylo yhi -0.0 3.0 zlo zhi - -Masses - -1 1 - -Atoms # spin - -1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0 -2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0 - -Velocities - -1 0.0 0.0 0.0 -2 0.0 0.0 0.0 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice index 1d63f01d43..2375c0ff8d 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice @@ -30,7 +30,7 @@ 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 -fix 2 all langevin 200.0 200.0 10.0 48279 +fix 2 all langevin 200.0 200.0 1.0 48279 fix 3 all langevin/spin 0.0 0.00001 321 fix 4 all nve/spin lattice moving timestep 0.001 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin index 435e877bdf..6b65df7109 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin @@ -29,7 +29,7 @@ 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 -fix 2 all langevin/spin 200.0 0.1 321 +fix 2 all langevin/spin 200.0 0.01 321 fix 3 all nve/spin lattice moving timestep 0.001 diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index e6b6db375f..e35408e9ec 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -426,10 +426,6 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, fi[0] -= 0.5*fx; fi[1] -= 0.5*fy; fi[2] -= 0.5*fz; - // fi[0] -= fx; - // fi[1] -= fy; - // fi[2] -= fz; - } /* ----------------------------------------------------------------------