From 032f99d83dbbff52fc0dc0f597b54f3cc88df00e Mon Sep 17 00:00:00 2001 From: hackerrank Date: Fri, 2 Jul 2021 14:37:56 -0400 Subject: [PATCH 1/7] reaxff potential and custime frac-site atoms --- build.rs | 17 ------ layers.yaml | 84 +++++++++++++++++++++++++++++ outdir/input-cli-args.json | 1 + outdir/input-config-sources.yaml | 65 ++++++++++++++++++++++ outdir/rsp2.lock | 0 outdir/rsp2.log | 12 +++++ outdir/settings.yaml | 62 +++++++++++++++++++++ outdir3/input-cli-args.json | 1 + outdir3/input-config-sources.yaml | 64 ++++++++++++++++++++++ outdir3/rsp2.log | 8 +++ outdir3/settings.yaml | 61 +++++++++++++++++++++ requirements.txt | 4 +- settings.yaml | 48 +++++++++++++++++ src/io/structure/assemble.rs | 7 ++- src/io/structure/layers_yaml.rs | 18 +++++-- src/potentials/rebo/nonreactive.rs | 8 +-- src/structure/element.rs | 6 +++ src/tasks/cmd/mod.rs | 26 +++++---- src/tasks/cmd/param_optimization.rs | 38 +++++++++---- src/tasks/config/config.rs | 16 +++++- src/tasks/lib.rs | 2 + src/tasks/potential/lammps.rs | 51 ++++++++++++++++++ src/tasks/potential/mod.rs | 9 +++- test.yaml | 55 +++++++++++++++++++ 24 files changed, 613 insertions(+), 50 deletions(-) delete mode 100644 build.rs create mode 100644 layers.yaml create mode 100644 outdir/input-cli-args.json create mode 100644 outdir/input-config-sources.yaml create mode 100644 outdir/rsp2.lock create mode 100644 outdir/rsp2.log create mode 100644 outdir/settings.yaml create mode 100644 outdir3/input-cli-args.json create mode 100644 outdir3/input-config-sources.yaml create mode 100644 outdir3/rsp2.log create mode 100644 outdir3/settings.yaml create mode 100644 settings.yaml create mode 100644 test.yaml diff --git a/build.rs b/build.rs deleted file mode 100644 index 1cc09974..00000000 --- a/build.rs +++ /dev/null @@ -1,17 +0,0 @@ -extern crate vergen; - -use vergen::{ConstantsFlags, Result, Vergen}; - -fn main() { - gen_constants().expect("Unable to generate vergen constants!"); -} - -fn gen_constants() -> Result<()> { - let vergen = Vergen::new(ConstantsFlags::all())?; - - for (k, v) in vergen.build_info() { - println!("cargo:rustc-env={}={}", k.name(), v); - } - - Ok(()) -} diff --git a/layers.yaml b/layers.yaml new file mode 100644 index 00000000..42cc1a57 --- /dev/null +++ b/layers.yaml @@ -0,0 +1,84 @@ +lattice: +- - 3.605551275463989 + - 0.0 +- - -1.8027756377319946 + - 3.122498999199199 +layer: +- frac-lattice: + - - 0.3076923076923077 + - 0.07692307692307693 + - - -0.07692307692307693 + - 0.23076923076923078 + frac-sites: + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 13 + - 1 + site-atoms: + - S +- frac-lattice: + - - 0.3076923076923077 + - 0.07692307692307693 + - - -0.07692307692307693 + - 0.23076923076923078 + frac-sites: + - - 0.0 + - 0.0 + repeat: + - 13 + - 1 + site-atoms: + - Mo +- frac-lattice: + - - 0.3076923076923077 + - 0.07692307692307693 + - - -0.07692307692307693 + - 0.23076923076923078 + frac-sites: + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 13 + - 1 + site-atoms: + - S +- frac-lattice: + - - 0.3076923076923077 + - 0.23076923076923078 + - - -0.23076923076923078 + - 0.07692307692307693 + frac-sites: + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 13 + - 1 + site-atoms: + - S +- frac-lattice: + - - 0.3076923076923077 + - 0.23076923076923078 + - - -0.23076923076923078 + - 0.07692307692307693 + frac-sites: + - - 0.0 + - 0.0 + repeat: + - 13 + - 1 + site-atoms: + - Mo +- frac-lattice: + - - 0.3076923076923077 + - 0.23076923076923078 + - - -0.23076923076923078 + - 0.07692307692307693 + frac-sites: + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 13 + - 1 + site-atoms: + - S diff --git a/outdir/input-cli-args.json b/outdir/input-cli-args.json new file mode 100644 index 00000000..91ffbce0 --- /dev/null +++ b/outdir/input-cli-args.json @@ -0,0 +1 @@ +["target/debug/rsp2","-c","settings.yaml","stacking-1.yaml","-o","outdir"] \ No newline at end of file diff --git a/outdir/input-config-sources.yaml b/outdir/input-config-sources.yaml new file mode 100644 index 00000000..ce90983b --- /dev/null +++ b/outdir/input-config-sources.yaml @@ -0,0 +1,65 @@ +--- +- source: + file: /mnt/c/Users/brand/Downloads/Research/Meunier/Phonons/rsp2/settings.yaml + yaml: + potential: + - kc-layered: + cutoff: 13 + cutoff-length: 2 + params: original + normals: + local: {} + - rebo-nonreactive: + params: lammps + scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: + - 1 + - 1 + - 0 + guess: 2.46 + range: + - 2.38 + - 2.54 + - layer-seps: + guess: 3.38 + range: + - 3.15 + - 3.55 + cg: + stop-condition: + grad-max: 0.001 + ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false + ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 + threading: rayon + phonons: + supercell: + target: + - 35 + - 35 + - 0 + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 + parameters: + - a + - a + - ~ + animate: {} + layer-gamma-threshold: 0.2 + bond-radius: 1.8 \ No newline at end of file diff --git a/outdir/rsp2.lock b/outdir/rsp2.lock new file mode 100644 index 00000000..e69de29b diff --git a/outdir/rsp2.log b/outdir/rsp2.log new file mode 100644 index 00000000..9fb9ca78 --- /dev/null +++ b/outdir/rsp2.log @@ -0,0 +1,12 @@ +[ 0.000s][ INFO] rsp2 ((unknown) (unknown)) +[ 0.804s][ INFO] Available resources for parallelism: +[ 0.805s][ INFO] MPI: N/A (disabled during compilation) +[ 0.805s][ INFO] OpenMP: 1 thread(s) per process (OMP_NUM_THREADS) +[ 0.805s][ INFO] : 8 thread(s) in single-process tasks (RSP2_MAX_THREADS) +[ 0.807s][ INFO] rayon: 8 thread(s) on the root process +[ 0.852s][ WARN] Settings file has no `version` field! Assuming `version: 1`. (the latest is version 1) +[ 0.860s][TRACE] Optimizing lattice param +[ 168.588s][ INFO] Optimized lattice param: 2.4592144753635603 (from (2.38, 2.54)) +[ 168.589s][TRACE] Optimizing layer separation 0 +[ 349.858s][ INFO] Optimized layer separation 0: 3.4597343950503987 (from (3.15, 3.55)) +[ 349.859s][TRACE] Optimizing layer separation 1 diff --git a/outdir/settings.yaml b/outdir/settings.yaml new file mode 100644 index 00000000..f73e58f9 --- /dev/null +++ b/outdir/settings.yaml @@ -0,0 +1,62 @@ +--- +potential: + - kc-layered: + cutoff: 13 + cutoff-length: 2 + params: original + normals: + local: {} + - rebo-nonreactive: + params: lammps +scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: + - 1 + - 1 + - 0 + guess: 2.46 + range: + - 2.38 + - 2.54 + - layer-seps: + guess: 3.38 + range: + - 3.15 + - 3.55 +cg: + stop-condition: + grad-max: 0.001 +ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false +ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 +threading: rayon +phonons: + supercell: + target: + - 35 + - 35 + - 0 + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 +parameters: + - a + - a + - ~ +animate: {} +layer-gamma-threshold: 0.2 +bond-radius: 1.8 \ No newline at end of file diff --git a/outdir3/input-cli-args.json b/outdir3/input-cli-args.json new file mode 100644 index 00000000..50f5aec6 --- /dev/null +++ b/outdir3/input-cli-args.json @@ -0,0 +1 @@ +["target/debug/rsp2","-c","settings.yaml","layers.yaml","-o","outdir3","--force"] \ No newline at end of file diff --git a/outdir3/input-config-sources.yaml b/outdir3/input-config-sources.yaml new file mode 100644 index 00000000..9f9efbb9 --- /dev/null +++ b/outdir3/input-config-sources.yaml @@ -0,0 +1,64 @@ +--- +- source: + file: /mnt/c/Users/brand/Downloads/Research/Meunier/Phonons/rsp2/settings.yaml + yaml: + potential: + - kc-layered: + cutoff: 13 + cutoff-length: 2 + params: original + normals: + local: {} + - lammps: kc-z + scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: + - 1 + - 1 + - 0 + guess: 2.46 + range: + - 2.38 + - 2.54 + - layer-seps: + guess: 3.38 + range: + - 3.15 + - 3.55 + cg: + stop-condition: + grad-max: 0.001 + ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false + ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 + threading: rayon + phonons: + supercell: + target: + - 35 + - 35 + - 0 + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 + parameters: + - a + - a + - ~ + animate: {} + layer-gamma-threshold: 0.2 + bond-radius: 1.8 \ No newline at end of file diff --git a/outdir3/rsp2.log b/outdir3/rsp2.log new file mode 100644 index 00000000..825d47a0 --- /dev/null +++ b/outdir3/rsp2.log @@ -0,0 +1,8 @@ +[ 0.000s][ INFO] rsp2 ((unknown) (unknown)) +[ 0.862s][ INFO] Available resources for parallelism: +[ 0.862s][ INFO] MPI: N/A (disabled during compilation) +[ 0.863s][ INFO] OpenMP: 1 thread(s) per process (OMP_NUM_THREADS) +[ 0.864s][ INFO] : 8 thread(s) in single-process tasks (RSP2_MAX_THREADS) +[ 0.866s][ INFO] rayon: 8 thread(s) on the root process +[ 0.921s][ERROR] potential: invalid type: unit variant, expected newtype variant at line 3 column 3 +[ 0.922s][ERROR] (If you found the above error message to be particularly lacking in detail, try again with RUST_BACKTRACE=1) diff --git a/outdir3/settings.yaml b/outdir3/settings.yaml new file mode 100644 index 00000000..f9a1299f --- /dev/null +++ b/outdir3/settings.yaml @@ -0,0 +1,61 @@ +--- +potential: + - kc-layered: + cutoff: 13 + cutoff-length: 2 + params: original + normals: + local: {} + - lammps: kc-z +scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: + - 1 + - 1 + - 0 + guess: 2.46 + range: + - 2.38 + - 2.54 + - layer-seps: + guess: 3.38 + range: + - 3.15 + - 3.55 +cg: + stop-condition: + grad-max: 0.001 +ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false +ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 +threading: rayon +phonons: + supercell: + target: + - 35 + - 35 + - 0 + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 +parameters: + - a + - a + - ~ +animate: {} +layer-gamma-threshold: 0.2 +bond-radius: 1.8 \ No newline at end of file diff --git a/requirements.txt b/requirements.txt index 5fc4f362..50876811 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,5 @@ -numpy==1.20.1 -scipy==1.6.1 +numpy==1.19.5 +scipy==1.3.0 networkx==2.5 spglib==1.16.1 pymatgen==2021.2.16 diff --git a/settings.yaml b/settings.yaml new file mode 100644 index 00000000..9d9815e7 --- /dev/null +++ b/settings.yaml @@ -0,0 +1,48 @@ +--- +potential: + - kc-layered: + cutoff: 13 + cutoff-length: 2 + params: original + normals: + local: {} + - lammps: kc-z: {} +scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: [1, 1, 0] + guess: 2.46 + range: [2.38, 2.54] + - layer-seps: + guess: 3.38 + range: [3.15, 3.55] +cg: + stop-condition: + grad-max: 0.001 +ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false +ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 +threading: rayon +phonons: + supercell: + target: [35, 35, 0] + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 +parameters: [a, a, ~] +animate: {} +layer-gamma-threshold: 0.2 +bond-radius: 1.8 diff --git a/src/io/structure/assemble.rs b/src/io/structure/assemble.rs index 90eef9a7..ea571034 100644 --- a/src/io/structure/assemble.rs +++ b/src/io/structure/assemble.rs @@ -41,6 +41,7 @@ pub struct Assemble { /// between the first layer encountered on either side of the boundary) pub vacuum_sep: f64, layer_seps: Vec, // [layer] (length: nlayer - 1) + pub atoms: Vec } impl Assemble { @@ -163,6 +164,8 @@ pub struct RawAssemble { /// This is to help catch bugs related to accidentally wrapping `carts_along_normal` /// across a periodic boundary. pub check_intralayer_distance: Option, + pub atoms: Vec + } impl Assemble { @@ -170,7 +173,7 @@ impl Assemble { let RawAssemble { normal_axis, lattice, fracs_in_plane, carts_along_normal, initial_vacuum_sep, initial_layer_seps, initial_scale, - check_intralayer_distance, part, + check_intralayer_distance, part, atoms } = raw; assert!(normal_axis < 3); @@ -259,7 +262,7 @@ impl Assemble { let layer_seps = initial_layer_seps; Ok(Assemble { normal_axis, scale, lattice, fracs_in_plane, carts_along_normal, - vacuum_sep, layer_seps, perm, + vacuum_sep, layer_seps, perm, atoms }) } } diff --git a/src/io/structure/layers_yaml.rs b/src/io/structure/layers_yaml.rs index e87c7354..0123efab 100644 --- a/src/io/structure/layers_yaml.rs +++ b/src/io/structure/layers_yaml.rs @@ -79,6 +79,7 @@ mod cereal { // Number of unique images to generate along each layer lattice vector #[serde(default = "defaults::layer::repeat")] pub repeat: [u32; 2], + pub site_atoms: Vec, // Common translation for all positions in layer. // NOTE: units of layer lattice #[serde(default = "defaults::layer::shift")] @@ -123,6 +124,7 @@ mod middle { pub transform: M33, pub repeat: [u32; 3], pub shift: V3, + pub site_atoms: Vec, } } @@ -148,7 +150,7 @@ fn interpret_cereal(cereal: self::cereal::Root) -> FailResult let self::cereal::Layer { frac_lattice, frac_sites, cart_lattice, cart_sites, - transform, repeat, shift, + transform, repeat, shift, site_atoms } = layer; #[derive(Debug, Copy, Clone, PartialEq, Eq)] @@ -181,11 +183,11 @@ fn interpret_cereal(cereal: self::cereal::Root) -> FailResult } } }; - + let site_atoms = site_atoms; let transform = m22_to_m33(&transform); let shift = V3([shift[0], shift[1], 0.0]); let repeat = [repeat[0], repeat[1], 1]; - middle::Layer { cart_lattice, frac_lattice, cart_sites, transform, repeat, shift } + middle::Layer { cart_lattice, frac_lattice, cart_sites, transform, repeat, site_atoms, shift } })}).collect::>>()?; middle::Layers { lattice_a, full_lattice, layers, layer_seps, vacuum_sep } @@ -199,9 +201,12 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult } = interpret_cereal(cereal)?; let mut fracs_in_plane = vec![]; + let mut atoms = vec![]; + for layer in layers.into_iter() { let lattice = layer.cart_lattice.clone(); let sites = layer.cart_sites.clone(); + let layer_atoms = layer.site_atoms.clone(); let mut structure = Coords::new(lattice, CoordsKind::Carts(sites)); structure.translate_frac(&layer.shift); @@ -224,11 +229,17 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult Lattice::new(&full_lattice), CoordsKind::Carts(superstructure.to_carts()), ); + // FIXME this reduction is just a bandaid for the above-mentioned issue. // (taking unique positions in the diagonal layer supercells and mapping // them into the cell that we generally use for the structure) superstructure.reduce_positions(); fracs_in_plane.push(superstructure.to_fracs()); + + for frac in 0..superstructure.num_atoms(){ + atoms.push(layer_atoms[frac % layer_atoms.len()].clone()); + } + } let carts_along_normal = { @@ -247,6 +258,7 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult initial_vacuum_sep: vacuum_sep, check_intralayer_distance: None, part: None, + atoms: atoms, }; // FIXME: some of the possible errors produced by `from_raw` here are diff --git a/src/potentials/rebo/nonreactive.rs b/src/potentials/rebo/nonreactive.rs index 6872b7cd..98869b21 100644 --- a/src/potentials/rebo/nonreactive.rs +++ b/src/potentials/rebo/nonreactive.rs @@ -154,15 +154,15 @@ enum Debug { Auto, Never } pub type SiteBondVec = ArrayVec<[T; SITE_MAX_BONDS]>; /// The most bonds an atom can have. -pub const SITE_MAX_BONDS: usize = 4; +pub const SITE_MAX_BONDS: usize = 6; #[derive(Debug, Copy, Clone, PartialEq, Eq, PartialOrd, Ord, Hash, enum_map::Enum)] pub enum AtomType { Carbon, Hydrogen } impl AtomType { - pub fn char(self) -> char { + pub fn char(self) -> &'static str { match self { - AtomType::Carbon => 'C', - AtomType::Hydrogen => 'H', + AtomType::Carbon => "C", + AtomType::Hydrogen => "H", } } diff --git a/src/structure/element.rs b/src/structure/element.rs index b21ea142..6fa1c2d2 100644 --- a/src/structure/element.rs +++ b/src/structure/element.rs @@ -66,6 +66,12 @@ impl Element { Ok(Element(n)) } + pub fn get_from_symbol(s: &str) -> Self + { + let n = SHORT_TO_NUMBER.get(s).unwrap(); + Element(*n) + } + pub fn atomic_number(&self) -> u32 { self.0.into() } diff --git a/src/tasks/cmd/mod.rs b/src/tasks/cmd/mod.rs index 977b2093..e84ac8dc 100644 --- a/src/tasks/cmd/mod.rs +++ b/src/tasks/cmd/mod.rs @@ -58,6 +58,7 @@ use rsp2_structure::{Coords, Lattice}; use rsp2_structure::{ layer::LayersPerUnitCell, bonds::FracBonds, + Element, }; use rsp2_fs_util::{create, rm_rf, hard_link}; @@ -135,7 +136,7 @@ impl TrialDir { (_, Some(_)) => {}, } - let pot = PotentialBuilder::from_root_config(Some(&self), on_demand, &settings)?; + let pot = ::from_root_config(Some(&self), on_demand, &settings)?; let (optimizable_coords, mut meta) = { read_optimizable_structure( @@ -1122,7 +1123,7 @@ pub(crate) fn run_shear_plot( let EnergySurfaceArgs { density, extend_border, layer: translated_layer } = plot_args; - let pot = PotentialBuilder::from_config_parts( + let pot = ::from_config_parts( None, on_demand, &settings.threading, @@ -1250,7 +1251,7 @@ impl TrialDir { stored: StoredStructure, ) -> FailResult<()> {Ok({ - let pot = PotentialBuilder::from_root_config(Some(&self), on_demand, &settings)?; + let pot = ::from_root_config(Some(&self), on_demand, &settings)?; let phonons_settings = match &settings.phonons { Some(x) => x, @@ -1357,7 +1358,7 @@ pub(crate) fn run_plot_vdw( update_style: cfg::LammpsUpdateStyle::Fast { sync_positions_every: 1 }.into(), processor_axis_mask: [true; 3].into(), }; - let pot = PotentialBuilder::from_config_parts(None, on_demand, &threading, &lammps, pot)?; + let pot = ::from_config_parts(None, on_demand, &threading, &lammps, pot)?; let lattice = { let a = rs.iter().fold(0.0, |a, &b| f64::max(a, b)) + 20.0; @@ -1410,7 +1411,7 @@ pub(crate) fn run_converge_vdw( update_style: cfg::LammpsUpdateStyle::Fast { sync_positions_every: 1 }.into(), processor_axis_mask: [true; 3].into(), }; - let pot = PotentialBuilder::from_config_parts(None, on_demand, &threading, &lammps, pot)?; + let pot = ::from_config_parts(None, on_demand, &threading, &lammps, pot)?; let lattice = Lattice::orthorhombic(40.0, 40.0, 40.0); let direction = { @@ -1473,7 +1474,7 @@ pub(crate) fn run_single_force_computation( })).fold_ok()? }); - let pot = PotentialBuilder::from_root_config(None, on_demand, &settings)?; + let pot = ::from_root_config(None, on_demand, &settings)?; pot.one_off().compute_force(&coords, meta.sift())? })} @@ -1531,7 +1532,7 @@ pub(crate) fn run_layer_mode_frequencies( OnlyUniqueResult::NoValues => unreachable!(), }; - let pot = PotentialBuilder::from_root_config(None, on_demand, &settings)?; + let pot = ::from_root_config(None, on_demand, &settings)?; let mut diff_fn = pot.initialize_diff_fn(&original_coords, meta.sift())?; warn!("Don't quote these values, only compare them! (I'm not sure about the prefactor...)"); @@ -1587,7 +1588,7 @@ pub(crate) fn run_dynmat_at_q( qpoint_frac: V3, structure: StoredStructure, ) -> FailResult { - let pot = PotentialBuilder::from_root_config(None, on_demand, &settings)?; + let pot = ::from_root_config(None, on_demand, &settings)?; let phonons_settings = match &settings.phonons { Some(x) => x, @@ -1644,7 +1645,7 @@ impl TrialDir { None => bail!("`rsp2-run-after-diagonalization` cannot be used without a `phonons:` config section"), }; - let pot = PotentialBuilder::from_root_config(Some(&self), on_demand, &settings)?; + let pot = ::from_root_config(Some(&self), on_demand, &settings)?; let (coords, meta) = self.read_stored_structure_data(&self.structure_path(PreEvChase(prev_iteration)))?; @@ -1881,7 +1882,12 @@ pub(crate) fn read_optimizable_structure( }); out_layers = Some(layer_builder.atom_layers().into_iter().map(Layer).collect::>().into()); - out_elements = vec![CARBON; layer_builder.num_atoms()].into(); + //println!("{:?}",layer_builder.atoms); + let mut elements = vec![]; + for atom in layer_builder.atoms.clone(){ + elements.push(Element::get_from_symbol(&atom)); + } + out_elements = elements.into(); out_masses = masses_by_config(mass_cfg, out_elements.clone())?; out_coords = ScalableCoords::KnownLayers { layer_builder }; out_bonds = None; // Determine bonds AFTER parameter optimization. diff --git a/src/tasks/cmd/param_optimization.rs b/src/tasks/cmd/param_optimization.rs index b1ebfa2e..a2027c65 100644 --- a/src/tasks/cmd/param_optimization.rs +++ b/src/tasks/cmd/param_optimization.rs @@ -13,6 +13,7 @@ use crate::{FailResult}; use crate::potential::{CommonMeta, PotentialBuilder, DiffFn, BondGrad, BondDiffFn}; use crate::meta::{prelude::*}; +use rsp2_tasks_config::MaskBit; use rsp2_minimize::exact_ls::{Value, Golden}; use rsp2_structure::{Lattice, CoordsKind, Coords}; use rsp2_structure::layer::{LayersPerUnitCell, require_simple_axis_normal}; @@ -155,13 +156,23 @@ fn add_scalables( }, ( - &cfg::Scalable::UniformLayerSep { .. }, - &ScalableCoords::UnknownLayers { .. }, - ) | ( - &cfg::Scalable::LayerSeps { .. }, + &cfg::Scalable::UniformLayerSep { .. } | &cfg::Scalable::LayerSeps { .. }, &ScalableCoords::UnknownLayers { .. }, ) => bail!("cannot scale layer separations when layers have not been determined"), + ( + &cfg::Scalable::UniformLayerSep { ref mask, .. } | &cfg::Scalable::LayerSeps { ref mask, .. }, + &ScalableCoords::KnownLayers { ref layer_builder, .. }, + ) => { + if let Some(mask) = mask { + ensure!( + mask.len() == layer_builder.num_layer_seps(), + "a layer-sep mask has the wrong length (expected {} elements, got {:?})", + layer_builder.num_layer_seps(), mask, + ) + } + }, + _ => {}, } @@ -195,15 +206,19 @@ fn add_scalables( }); }, - &cfg::Scalable::UniformLayerSep { ref range } => { + &cfg::Scalable::UniformLayerSep { ref range, ref mask } => { // one scalable for all layers + let n_layer_seps = n_layer_seps.expect("BUG!"); + let mask = mask.clone().unwrap_or(vec![MaskBit(true); n_layer_seps]); emit(Scalable { name: format!("a uniform layer separation"), - setter: Box::new(|s, val| match s { + setter: Box::new(move |s, val| match s { ScalableCoords::UnknownLayers { .. } => unreachable!(), ScalableCoords::KnownLayers { layer_builder, .. } => { - for x in layer_builder.layer_seps() { - *x = val; + for k in 0..n_layer_seps { + if mask[k].0 { + layer_builder.layer_seps()[k] = val; + } } }, }), @@ -211,10 +226,14 @@ fn add_scalables( }); }, - &cfg::Scalable::LayerSeps { ref range } => { + &cfg::Scalable::LayerSeps { ref range, ref mask } => { // separate scalables for each layer let n_layer_seps = n_layer_seps.expect("BUG!"); + let mask = mask.clone().unwrap_or(vec![MaskBit(true); n_layer_seps]); for k in 0..n_layer_seps { + if !mask[k].0 { + continue; + } emit(Scalable { name: format!("layer separation {}", k), setter: Box::new(move |s, val| match s { @@ -303,6 +322,7 @@ impl ScalableCoords { initial_scale: Some([1.0; 3]), part: Some(layers.get_part()), check_intralayer_distance: Some(cfg.threshold), + atoms: vec![], }).unwrap(); ScalableCoords::KnownLayers { layer_builder } } diff --git a/src/tasks/config/config.rs b/src/tasks/config/config.rs index 5d5a36c3..243995ce 100644 --- a/src/tasks/config/config.rs +++ b/src/tasks/config/config.rs @@ -316,7 +316,7 @@ pub enum Scalable { range: ScalableRange, }, - /// Optimize a single value shared by all layer separations. + /// Optimize a single value shared by multiple layer separations. /// /// Under certain conditions, the optimum separation IS identical for /// all layers (e.g. generated structures where all pairs of layers @@ -326,6 +326,9 @@ pub enum Scalable { /// is "good enough" that CG can be trusted to take care of the rest. #[serde(rename_all = "kebab-case")] UniformLayerSep { + /// Toggle which separations are affected. For n layers, this must have n-1 elements. + #[serde(default)] + mask: OrDefault>, #[serde(flatten)] range: ScalableRange, }, @@ -333,6 +336,9 @@ pub enum Scalable { /// Optimize each layer separation individually. Can be costly. #[serde(rename_all = "kebab-case")] LayerSeps { + /// Toggle which separations are affected. For n layers, this must have n-1 elements. + #[serde(default)] + mask: OrDefault>, #[serde(flatten)] range: ScalableRange, }, @@ -622,6 +628,7 @@ pub enum PotentialKind { /// Arranges atoms into a chain along the first lattice vector. #[serde(rename = "test-func-chainify")] TestChainify, + } #[derive(Serialize, Deserialize)] @@ -638,6 +645,7 @@ pub enum LammpsPotentialKind { #[serde(rename = "kc-z")] KolmogorovCrespiZ(LammpsPotentialKolmogorovCrespiZ), /// `pair_style hybrid rebo kolmogorov/crespi/full` #[serde(rename = "kc-full")] KolmogorovCrespiFull(LammpsPotentialKolmogorovCrespiFull), + #[serde(rename = "reaxff")] ReaxFF(LammpsPotentialReaxFF), } #[derive(Serialize, Deserialize)] @@ -662,6 +670,12 @@ pub struct LammpsPotentialAirebo { pub omp: OrDefault, } +#[derive(Serialize, Deserialize)] +#[derive(Debug, Clone, PartialEq)] +#[serde(rename_all = "kebab-case")] +pub struct LammpsPotentialReaxFF { +} + #[derive(Serialize, Deserialize)] #[derive(Debug, Clone, PartialEq)] #[serde(rename_all = "kebab-case")] diff --git a/src/tasks/lib.rs b/src/tasks/lib.rs index 4944b4b9..97ca1c0c 100644 --- a/src/tasks/lib.rs +++ b/src/tasks/lib.rs @@ -143,6 +143,8 @@ mod common { match elem { consts::HYDROGEN => 1.00794, consts::CARBON => 12.0107, + consts::MOLYBDENUM => 95.56, + consts::SULFUR => 32.06, _ => bail!("No default mass for element {}.", elem.symbol()), } }))} diff --git a/src/tasks/potential/lammps.rs b/src/tasks/potential/lammps.rs index 1b49cc46..58095899 100644 --- a/src/tasks/potential/lammps.rs +++ b/src/tasks/potential/lammps.rs @@ -495,6 +495,57 @@ mod airebo { } } +pub use self::reaxff::ReaxFF; +mod reaxff { + use super::*; + + #[derive(Debug, Clone)] + pub enum ReaxFF { + ReaxFF {}, + } + + impl<'a> From<&'a cfg::LammpsPotentialReaxFF> for ReaxFF { + fn from(cfg: &'a cfg::LammpsPotentialReaxFF) -> Self { + let cfg::LammpsPotentialReaxFF { .. } = *cfg; + ReaxFF::ReaxFF{} + } + } + + + impl LammpsPotential for ReaxFF { + type Meta = CommonMeta; + + fn molecule_ids(&self, _: &Coords, _: &CommonMeta) -> Option> { None } + + fn atom_types(&self, _: &Coords, meta: &CommonMeta) -> Vec + { + let elements: meta::SiteElements = meta.pick(); + elements.iter().map(|elem| match elem.symbol() { + "Mo" => AtomType::new(1), + "S" => AtomType::new(2), + sym => panic!("Unexpected element in ReaxFF: {}", sym), + }).collect() + } + + fn init_info(&self, _: &Coords, meta: &CommonMeta) -> InitInfo { + let masses = vec![ + only_unique_mass(meta, consts::MOLYBDENUM), + only_unique_mass(meta, consts::SULFUR), + ]; + let pair_style; + match *self { + ReaxFF::ReaxFF {..} => { + pair_style = PairStyle::named("reax/c"); + }, + }; + let pair_coeffs = vec![ + PairCoeff::new(.., ..).args(&["ffield.reax.mos2", "Mo", "S"]), + ]; + InitInfo { masses, pair_style, pair_coeffs } + } + } +} + pub use self::kc_z::KolmogorovCrespiZ; mod kc_z { use super::*; diff --git a/src/tasks/potential/mod.rs b/src/tasks/potential/mod.rs index dbe644df..9b926d54 100644 --- a/src/tasks/potential/mod.rs +++ b/src/tasks/potential/mod.rs @@ -582,9 +582,9 @@ impl dyn PotentialBuilder { cfg::PotentialKind::Lammps(_) => { assert!(!found_lammps, "(BUG!) more than one lammps potential after validation!?"); found_lammps = true; - PotentialBuilder::single_from_config_parts(trial_dir, on_demand.take(), threading, lammps, &cfg) + ::single_from_config_parts(trial_dir, on_demand.take(), threading, lammps, &cfg) }, - _ => PotentialBuilder::single_from_config_parts(trial_dir, None, threading, lammps, &cfg), + _ => ::single_from_config_parts(trial_dir, None, threading, lammps, &cfg), } }) .collect::>>()? @@ -634,6 +634,11 @@ impl dyn PotentialBuilder { let pot = self::lammps::Builder::new(trial_dir, on_demand, threading, lammps, lammps_pot)?; Ok(Box::new(pot)) }, + cfg::LammpsPotentialKind::ReaxFF(cfg) => { + let lammps_pot = self::lammps::ReaxFF::from(cfg); + let pot = self::lammps::Builder::new(trial_dir, on_demand, threading, lammps, lammps_pot)?; + Ok(Box::new(pot)) + }, }, cfg::PotentialKind::KolmogorovCrespi(cfg) => { let cfg = cfg.clone(); diff --git a/test.yaml b/test.yaml new file mode 100644 index 00000000..84e1c4d6 --- /dev/null +++ b/test.yaml @@ -0,0 +1,55 @@ +lattice: +- - 30.315012782448235 + - 0.0 +- - 15.157506391224118 + - 26.253571185650152 +layer: +- frac-lattice: + - - -0.038084874863982585 + - 0.01958650707290533 + - - 0.01849836779107726 + - -0.03808487486398259 + frac-sites: + - - 0.3333333333333333 + - 0.6666666666666666 + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 919 + - 1 + site-atoms: + - "C" + - "C" +- frac-lattice: + - - -0.038084874863982585 + - 0.018498367791077257 + - - 0.019586507072905334 + - -0.03808487486398259 + frac-sites: + - - 0.3333333333333333 + - 0.6666666666666666 + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 919 + - 1 + site-atoms: + - "C" + - "C" +- frac-lattice: + - - -0.038084874863982585 + - 0.01958650707290533 + - - 0.01849836779107726 + - -0.03808487486398259 + frac-sites: + - - 0.3333333333333333 + - 0.6666666666666666 + - - 0.6666666666666666 + - 0.3333333333333333 + repeat: + - 919 + - 1 + site-atoms: + - "C" + - "C" + \ No newline at end of file From 2c432f9eaa66d1a4c64ffac2a72933dccf87926e Mon Sep 17 00:00:00 2001 From: hackerrank Date: Fri, 2 Jul 2021 14:41:28 -0400 Subject: [PATCH 2/7] reaxff variant to lammps potential and custom frac-site atoms --- layers.yaml | 84 ------------------------------- outdir/input-cli-args.json | 1 - outdir/input-config-sources.yaml | 65 ------------------------ outdir/rsp2.lock | 0 outdir/rsp2.log | 12 ----- outdir/settings.yaml | 62 ----------------------- outdir3/input-cli-args.json | 1 - outdir3/input-config-sources.yaml | 64 ----------------------- outdir3/rsp2.log | 8 --- outdir3/settings.yaml | 61 ---------------------- settings.yaml | 48 ------------------ test.yaml | 55 -------------------- 12 files changed, 461 deletions(-) delete mode 100644 layers.yaml delete mode 100644 outdir/input-cli-args.json delete mode 100644 outdir/input-config-sources.yaml delete mode 100644 outdir/rsp2.lock delete mode 100644 outdir/rsp2.log delete mode 100644 outdir/settings.yaml delete mode 100644 outdir3/input-cli-args.json delete mode 100644 outdir3/input-config-sources.yaml delete mode 100644 outdir3/rsp2.log delete mode 100644 outdir3/settings.yaml delete mode 100644 settings.yaml delete mode 100644 test.yaml diff --git a/layers.yaml b/layers.yaml deleted file mode 100644 index 42cc1a57..00000000 --- a/layers.yaml +++ /dev/null @@ -1,84 +0,0 @@ -lattice: -- - 3.605551275463989 - - 0.0 -- - -1.8027756377319946 - - 3.122498999199199 -layer: -- frac-lattice: - - - 0.3076923076923077 - - 0.07692307692307693 - - - -0.07692307692307693 - - 0.23076923076923078 - frac-sites: - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 13 - - 1 - site-atoms: - - S -- frac-lattice: - - - 0.3076923076923077 - - 0.07692307692307693 - - - -0.07692307692307693 - - 0.23076923076923078 - frac-sites: - - - 0.0 - - 0.0 - repeat: - - 13 - - 1 - site-atoms: - - Mo -- frac-lattice: - - - 0.3076923076923077 - - 0.07692307692307693 - - - -0.07692307692307693 - - 0.23076923076923078 - frac-sites: - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 13 - - 1 - site-atoms: - - S -- frac-lattice: - - - 0.3076923076923077 - - 0.23076923076923078 - - - -0.23076923076923078 - - 0.07692307692307693 - frac-sites: - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 13 - - 1 - site-atoms: - - S -- frac-lattice: - - - 0.3076923076923077 - - 0.23076923076923078 - - - -0.23076923076923078 - - 0.07692307692307693 - frac-sites: - - - 0.0 - - 0.0 - repeat: - - 13 - - 1 - site-atoms: - - Mo -- frac-lattice: - - - 0.3076923076923077 - - 0.23076923076923078 - - - -0.23076923076923078 - - 0.07692307692307693 - frac-sites: - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 13 - - 1 - site-atoms: - - S diff --git a/outdir/input-cli-args.json b/outdir/input-cli-args.json deleted file mode 100644 index 91ffbce0..00000000 --- a/outdir/input-cli-args.json +++ /dev/null @@ -1 +0,0 @@ -["target/debug/rsp2","-c","settings.yaml","stacking-1.yaml","-o","outdir"] \ No newline at end of file diff --git a/outdir/input-config-sources.yaml b/outdir/input-config-sources.yaml deleted file mode 100644 index ce90983b..00000000 --- a/outdir/input-config-sources.yaml +++ /dev/null @@ -1,65 +0,0 @@ ---- -- source: - file: /mnt/c/Users/brand/Downloads/Research/Meunier/Phonons/rsp2/settings.yaml - yaml: - potential: - - kc-layered: - cutoff: 13 - cutoff-length: 2 - params: original - normals: - local: {} - - rebo-nonreactive: - params: lammps - scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: - - 1 - - 1 - - 0 - guess: 2.46 - range: - - 2.38 - - 2.54 - - layer-seps: - guess: 3.38 - range: - - 3.15 - - 3.55 - cg: - stop-condition: - grad-max: 0.001 - ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false - ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 - threading: rayon - phonons: - supercell: - target: - - 35 - - 35 - - 0 - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 - parameters: - - a - - a - - ~ - animate: {} - layer-gamma-threshold: 0.2 - bond-radius: 1.8 \ No newline at end of file diff --git a/outdir/rsp2.lock b/outdir/rsp2.lock deleted file mode 100644 index e69de29b..00000000 diff --git a/outdir/rsp2.log b/outdir/rsp2.log deleted file mode 100644 index 9fb9ca78..00000000 --- a/outdir/rsp2.log +++ /dev/null @@ -1,12 +0,0 @@ -[ 0.000s][ INFO] rsp2 ((unknown) (unknown)) -[ 0.804s][ INFO] Available resources for parallelism: -[ 0.805s][ INFO] MPI: N/A (disabled during compilation) -[ 0.805s][ INFO] OpenMP: 1 thread(s) per process (OMP_NUM_THREADS) -[ 0.805s][ INFO] : 8 thread(s) in single-process tasks (RSP2_MAX_THREADS) -[ 0.807s][ INFO] rayon: 8 thread(s) on the root process -[ 0.852s][ WARN] Settings file has no `version` field! Assuming `version: 1`. (the latest is version 1) -[ 0.860s][TRACE] Optimizing lattice param -[ 168.588s][ INFO] Optimized lattice param: 2.4592144753635603 (from (2.38, 2.54)) -[ 168.589s][TRACE] Optimizing layer separation 0 -[ 349.858s][ INFO] Optimized layer separation 0: 3.4597343950503987 (from (3.15, 3.55)) -[ 349.859s][TRACE] Optimizing layer separation 1 diff --git a/outdir/settings.yaml b/outdir/settings.yaml deleted file mode 100644 index f73e58f9..00000000 --- a/outdir/settings.yaml +++ /dev/null @@ -1,62 +0,0 @@ ---- -potential: - - kc-layered: - cutoff: 13 - cutoff-length: 2 - params: original - normals: - local: {} - - rebo-nonreactive: - params: lammps -scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: - - 1 - - 1 - - 0 - guess: 2.46 - range: - - 2.38 - - 2.54 - - layer-seps: - guess: 3.38 - range: - - 3.15 - - 3.55 -cg: - stop-condition: - grad-max: 0.001 -ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false -ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 -threading: rayon -phonons: - supercell: - target: - - 35 - - 35 - - 0 - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 -parameters: - - a - - a - - ~ -animate: {} -layer-gamma-threshold: 0.2 -bond-radius: 1.8 \ No newline at end of file diff --git a/outdir3/input-cli-args.json b/outdir3/input-cli-args.json deleted file mode 100644 index 50f5aec6..00000000 --- a/outdir3/input-cli-args.json +++ /dev/null @@ -1 +0,0 @@ -["target/debug/rsp2","-c","settings.yaml","layers.yaml","-o","outdir3","--force"] \ No newline at end of file diff --git a/outdir3/input-config-sources.yaml b/outdir3/input-config-sources.yaml deleted file mode 100644 index 9f9efbb9..00000000 --- a/outdir3/input-config-sources.yaml +++ /dev/null @@ -1,64 +0,0 @@ ---- -- source: - file: /mnt/c/Users/brand/Downloads/Research/Meunier/Phonons/rsp2/settings.yaml - yaml: - potential: - - kc-layered: - cutoff: 13 - cutoff-length: 2 - params: original - normals: - local: {} - - lammps: kc-z - scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: - - 1 - - 1 - - 0 - guess: 2.46 - range: - - 2.38 - - 2.54 - - layer-seps: - guess: 3.38 - range: - - 3.15 - - 3.55 - cg: - stop-condition: - grad-max: 0.001 - ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false - ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 - threading: rayon - phonons: - supercell: - target: - - 35 - - 35 - - 0 - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 - parameters: - - a - - a - - ~ - animate: {} - layer-gamma-threshold: 0.2 - bond-radius: 1.8 \ No newline at end of file diff --git a/outdir3/rsp2.log b/outdir3/rsp2.log deleted file mode 100644 index 825d47a0..00000000 --- a/outdir3/rsp2.log +++ /dev/null @@ -1,8 +0,0 @@ -[ 0.000s][ INFO] rsp2 ((unknown) (unknown)) -[ 0.862s][ INFO] Available resources for parallelism: -[ 0.862s][ INFO] MPI: N/A (disabled during compilation) -[ 0.863s][ INFO] OpenMP: 1 thread(s) per process (OMP_NUM_THREADS) -[ 0.864s][ INFO] : 8 thread(s) in single-process tasks (RSP2_MAX_THREADS) -[ 0.866s][ INFO] rayon: 8 thread(s) on the root process -[ 0.921s][ERROR] potential: invalid type: unit variant, expected newtype variant at line 3 column 3 -[ 0.922s][ERROR] (If you found the above error message to be particularly lacking in detail, try again with RUST_BACKTRACE=1) diff --git a/outdir3/settings.yaml b/outdir3/settings.yaml deleted file mode 100644 index f9a1299f..00000000 --- a/outdir3/settings.yaml +++ /dev/null @@ -1,61 +0,0 @@ ---- -potential: - - kc-layered: - cutoff: 13 - cutoff-length: 2 - params: original - normals: - local: {} - - lammps: kc-z -scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: - - 1 - - 1 - - 0 - guess: 2.46 - range: - - 2.38 - - 2.54 - - layer-seps: - guess: 3.38 - range: - - 3.15 - - 3.55 -cg: - stop-condition: - grad-max: 0.001 -ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false -ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 -threading: rayon -phonons: - supercell: - target: - - 35 - - 35 - - 0 - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 -parameters: - - a - - a - - ~ -animate: {} -layer-gamma-threshold: 0.2 -bond-radius: 1.8 \ No newline at end of file diff --git a/settings.yaml b/settings.yaml deleted file mode 100644 index 9d9815e7..00000000 --- a/settings.yaml +++ /dev/null @@ -1,48 +0,0 @@ ---- -potential: - - kc-layered: - cutoff: 13 - cutoff-length: 2 - params: original - normals: - local: {} - - lammps: kc-z: {} -scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: [1, 1, 0] - guess: 2.46 - range: [2.38, 2.54] - - layer-seps: - guess: 3.38 - range: [3.15, 3.55] -cg: - stop-condition: - grad-max: 0.001 -ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false -ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 -threading: rayon -phonons: - supercell: - target: [35, 35, 0] - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 -parameters: [a, a, ~] -animate: {} -layer-gamma-threshold: 0.2 -bond-radius: 1.8 diff --git a/test.yaml b/test.yaml deleted file mode 100644 index 84e1c4d6..00000000 --- a/test.yaml +++ /dev/null @@ -1,55 +0,0 @@ -lattice: -- - 30.315012782448235 - - 0.0 -- - 15.157506391224118 - - 26.253571185650152 -layer: -- frac-lattice: - - - -0.038084874863982585 - - 0.01958650707290533 - - - 0.01849836779107726 - - -0.03808487486398259 - frac-sites: - - - 0.3333333333333333 - - 0.6666666666666666 - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 919 - - 1 - site-atoms: - - "C" - - "C" -- frac-lattice: - - - -0.038084874863982585 - - 0.018498367791077257 - - - 0.019586507072905334 - - -0.03808487486398259 - frac-sites: - - - 0.3333333333333333 - - 0.6666666666666666 - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 919 - - 1 - site-atoms: - - "C" - - "C" -- frac-lattice: - - - -0.038084874863982585 - - 0.01958650707290533 - - - 0.01849836779107726 - - -0.03808487486398259 - frac-sites: - - - 0.3333333333333333 - - 0.6666666666666666 - - - 0.6666666666666666 - - 0.3333333333333333 - repeat: - - 919 - - 1 - site-atoms: - - "C" - - "C" - \ No newline at end of file From fa1d2e0c6e8b275a3d0d421f038d2f517328595c Mon Sep 17 00:00:00 2001 From: hackerrank Date: Fri, 2 Jul 2021 14:47:04 -0400 Subject: [PATCH 3/7] reaxff variant to lammps potential and custom frac-site atoms --- src/tasks/cmd/mod.rs | 1 - 1 file changed, 1 deletion(-) diff --git a/src/tasks/cmd/mod.rs b/src/tasks/cmd/mod.rs index e84ac8dc..48ace16f 100644 --- a/src/tasks/cmd/mod.rs +++ b/src/tasks/cmd/mod.rs @@ -1882,7 +1882,6 @@ pub(crate) fn read_optimizable_structure( }); out_layers = Some(layer_builder.atom_layers().into_iter().map(Layer).collect::>().into()); - //println!("{:?}",layer_builder.atoms); let mut elements = vec![]; for atom in layer_builder.atoms.clone(){ elements.push(Element::get_from_symbol(&atom)); From 9ff2164fff2501453d6ba436f470f825973be7a9 Mon Sep 17 00:00:00 2001 From: hackerrank Date: Thu, 29 Jul 2021 14:06:12 -0400 Subject: [PATCH 4/7] ReaxFF Lammps Potential with support for MoS2 --- .../397-1-a/final.structure/POSCAR | 1596 +++++++++++++++++ .../397-1-a/final.structure/frac-bonds.json | 1 + .../397-1-a/final.structure/meta.json | 1 + .../397-1-a/initial.structure/POSCAR | 1596 +++++++++++++++++ .../397-1-a/initial.structure/frac-bonds.json | 1 + .../397-1-a/initial.structure/meta.json | 1 + .../unfold-example/397-1-a/landscape.mplrc | 6 + .../397-1-a/multi-qpoint-gmk.yaml | 10 + .../unfold-example/landscape.mplrc | 6 + doc/unfold-example/unfold-example/unfold-gmk | 48 + etc/profile.d/lammps.csh | 4 + etc/profile.d/lammps.sh | 5 + log.cite | 26 + src/io/lammps/lib.rs | 45 +- src/io/structure/assemble.rs | 6 +- src/io/structure/layers_yaml.rs | 12 +- src/potentials/rebo/nonreactive.rs | 2 +- src/structure/element.rs | 6 - src/tasks/cmd/mod.rs | 7 +- src/tasks/filetypes/eigensols.rs | 2 +- src/tasks/potential/lammps.rs | 4 +- 21 files changed, 3352 insertions(+), 33 deletions(-) create mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR create mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/frac-bonds.json create mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/meta.json create mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/POSCAR create mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json create mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/meta.json create mode 100644 doc/unfold-example/unfold-example/397-1-a/landscape.mplrc create mode 100644 doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml create mode 100644 doc/unfold-example/unfold-example/landscape.mplrc create mode 100644 doc/unfold-example/unfold-example/unfold-gmk create mode 100644 etc/profile.d/lammps.csh create mode 100644 etc/profile.d/lammps.sh create mode 100644 log.cite diff --git a/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR b/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR new file mode 100644 index 00000000..970f314f --- /dev/null +++ b/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR @@ -0,0 +1,1596 @@ +Final structure + 1.0 + 49.00370676446299 0.0 0.0 + -24.501853382231496 42.438454937628289 0.0 + 0.0 0.0 13.46023501784716 + C + 1588 +Cartesian + 0.00021959968865070713 0.0002510734974525166 5.043127775778401 + 46.90337744764737 1.2792969035215205 5.0426647231986829 + 44.803774900722128 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a/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json b/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json new file mode 100644 index 00000000..fdd4bc2c --- /dev/null +++ b/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json @@ -0,0 +1 @@ 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\ No newline at end of file diff --git a/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc b/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc new file mode 100644 index 00000000..a7d3f288 --- /dev/null +++ b/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc @@ -0,0 +1,6 @@ +figure.figsize : 8, 4 +lines.markersize : 1.2622776601683795 +axes.labelsize : 15 +ytick.labelsize : 15 +xtick.labelsize : 20 +axes.titlesize : 20 diff --git a/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml b/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml new file mode 100644 index 00000000..e0ef7c85 --- /dev/null +++ b/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml @@ -0,0 +1,10 @@ +- qpoint: "0 0 0" + mode-data: "mode-data-gamma.npz" + probs: "probs-gamma.npz" +- qpoint: "1/3 1/3 0" + mode-data: "mode-data-k.npz" + probs: "probs-k.npz" +- qpoint: "1/2 0 0" + mode-data: "mode-data-m.npz" + probs: "probs-m.npz" + diff --git a/doc/unfold-example/unfold-example/landscape.mplrc b/doc/unfold-example/unfold-example/landscape.mplrc new file mode 100644 index 00000000..a7d3f288 --- /dev/null +++ b/doc/unfold-example/unfold-example/landscape.mplrc @@ -0,0 +1,6 @@ +figure.figsize : 8, 4 +lines.markersize : 1.2622776601683795 +axes.labelsize : 15 +ytick.labelsize : 15 +xtick.labelsize : 20 +axes.titlesize : 20 diff --git a/doc/unfold-example/unfold-example/unfold-gmk b/doc/unfold-example/unfold-example/unfold-gmk new file mode 100644 index 00000000..5b84a173 --- /dev/null +++ b/doc/unfold-example/unfold-example/unfold-gmk @@ -0,0 +1,48 @@ +#!/usr/bin/env bash +{ # force bash to read into memory +[[ $RSP2 ]] || { echo >&2 'rsp2 env not set up!'; exit 1; } +[[ $1 ]] || { echo >&2 'which directory?'; exit 1; } + +# Where are the files? +dir=$1; shift + +args=( +$RSP2/scripts/unfold.py + $dir/initial.structure + --write-perms=$dir/perms.npy.xz +); "${args[@]}" + +args=( +$RSP2/scripts/unfold.py + $dir/initial.structure + --perms=$dir/perms.npy.xz + --qpoint="0 0 0" + --write-mode-data=$dir/mode-data-gamma.npz + --write-probs=$dir/probs-gamma.npz + --dynmat $dir/dynmat-gamma.npz + --verbose --debug --probs-impl=rust +); "${args[@]}" + +args=( +$RSP2/scripts/unfold.py + $dir/initial.structure + --perms=$dir/perms.npy.xz + --qpoint="1/3 1/3 0" + --write-mode-data=$dir/mode-data-k.npz + --write-probs=$dir/probs-k.npz + --dynmat $dir/dynmat-k.npz + --verbose --debug --probs-impl=rust +); "${args[@]}" + +args=( +$RSP2/scripts/unfold.py + $dir/initial.structure + --perms=$dir/perms.npy.xz + --qpoint="1/2 0 0" + --write-mode-data=$dir/mode-data-m.npz + --write-probs=$dir/probs-m.npz + --dynmat $dir/dynmat-m.npz + --verbose --debug --probs-impl=rust +); "${args[@]}" + +} diff --git a/etc/profile.d/lammps.csh b/etc/profile.d/lammps.csh new file mode 100644 index 00000000..ef47dbe5 --- /dev/null +++ b/etc/profile.d/lammps.csh @@ -0,0 +1,4 @@ +# set environment for LAMMPS and msi2lmp executables +# to find potential and force field files +if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS /home/brandon/.local/share/lammps/potentials +if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY /home/brandon/.local/share/lammps/frc_files diff --git a/etc/profile.d/lammps.sh b/etc/profile.d/lammps.sh new file mode 100644 index 00000000..01d01bfd --- /dev/null +++ b/etc/profile.d/lammps.sh @@ -0,0 +1,5 @@ +# set environment for LAMMPS and msi2lmp executables +# to find potential and force field files +LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-/home/brandon/.local/share/lammps/potentials} +MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-/home/brandon/.local/share/lammps/frc_files} +export LAMMPS_POTENTIALS MSI2LMP_LIBRARY diff --git a/log.cite b/log.cite new file mode 100644 index 00000000..9aa702cc --- /dev/null +++ b/log.cite @@ -0,0 +1,26 @@ +This LAMMPS simulation made specific use of work described in the +following references. See http://lammps.sandia.gov/cite.html +for details. + +pair reax/c command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +fix qeq/reax command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + diff --git a/src/io/lammps/lib.rs b/src/io/lammps/lib.rs index ff332d2c..c9528298 100644 --- a/src/io/lammps/lib.rs +++ b/src/io/lammps/lib.rs @@ -621,6 +621,8 @@ impl Lammps

)?; } + let InitInfo { masses, pair_style, pair_coeffs } = init_info; + lmp.command(format!("package omp {}", builder.openmp_threads.unwrap_or(0)))?; lmp.command(format!("processors {}", { builder.processors.iter() @@ -631,14 +633,27 @@ impl Lammps

.collect::>().join(" ") }))?; - lmp.commands(&[ - "units metal", // Angstroms, picoseconds, eV - "neigh_modify delay 0", // disable delay for a safer `run pre no` - "atom_style atomic", // attributes to store per-atom - "thermo_modify lost error", // don't let atoms disappear without telling us - "atom_modify map array", // store all positions in an array - "atom_modify sort 0 0.0", // don't reorder atoms during simulation - ])?; + if &(pair_style.to_string())[..17] == "pair_style reax/c"{ + lmp.commands(&[ + "units real", // Angstroms, picoseconds, eV + "neigh_modify delay 0", // disable delay for a safer `run pre no` + "atom_style charge", // attributes to store per-atom + "thermo_modify lost error", // don't let atoms disappear without telling us + "atom_modify map array", // store all positions in an array + "atom_modify sort 0 0.0", // don't reorder atoms during simulation + "neighbor 6 bin" // give more room to the neighbor lists for dynamic charge equalibriations + ])?; + } + else{ + lmp.commands(&[ + "units metal", // Angstroms, picoseconds, eV + "neigh_modify delay 0", // disable delay for a safer `run pre no` + "atom_style atomic", // attributes to store per-atom + "thermo_modify lost error", // don't let atoms disappear without telling us + "atom_modify map array", // store all positions in an array + "atom_modify sort 0 0.0", // don't reorder atoms during simulation + ])?; + } if let Some(_) = molecule_ids { lmp.commands(&["fix RSP2_HasMolIds all property/atom mol ghost yes"])?; @@ -652,7 +667,6 @@ impl Lammps

])?; { - let InitInfo { masses, pair_style, pair_coeffs } = init_info; lmp.command(format!("create_box {} sim", masses.len()))?; for (i, mass) in (1..).zip(masses) { @@ -661,6 +675,9 @@ impl Lammps

lmp.command(pair_style.to_string())?; lmp.commands(pair_coeffs)?; + if &(pair_style.to_string())[..17] == "pair_style reax/c"{ + lmp.command("compute reax all pair reax/c".to_string())?; + } } // HACK: @@ -699,12 +716,20 @@ impl Lammps

} } + // FIXME: the charges of 4 and -2 are only valid for TMD's. + // If other ReaxFF approaches are used in the future, these will need to be read element-wise. + if &(pair_style.to_string())[..17] == "pair_style reax/c"{ + lmp.command("set type 1 charge 4".to_string())?; + lmp.command("set type 2 charge -2".to_string())?; + lmp.command("fix 1 all qeq/reax 1 0 10 1.0e-6 reax/c".to_string())?; + } + // set up computes lmp.commands(&[ &format!("compute RSP2_PE all pe"), &format!("compute RSP2_Pressure all pressure NULL virial"), ])?; - + lmp })} } diff --git a/src/io/structure/assemble.rs b/src/io/structure/assemble.rs index ea571034..7f990f83 100644 --- a/src/io/structure/assemble.rs +++ b/src/io/structure/assemble.rs @@ -11,7 +11,7 @@ use crate::{FailResult}; -use rsp2_structure::{CoordsKind, Lattice, Coords}; +use rsp2_structure::{CoordsKind, Lattice, Coords, Element}; use rsp2_soa_ops::{Part, Perm, Permute}; use rsp2_array_types::{M33, V3, dot}; @@ -41,7 +41,7 @@ pub struct Assemble { /// between the first layer encountered on either side of the boundary) pub vacuum_sep: f64, layer_seps: Vec, // [layer] (length: nlayer - 1) - pub atoms: Vec + pub atoms: Vec } impl Assemble { @@ -164,7 +164,7 @@ pub struct RawAssemble { /// This is to help catch bugs related to accidentally wrapping `carts_along_normal` /// across a periodic boundary. pub check_intralayer_distance: Option, - pub atoms: Vec + pub atoms: Vec } diff --git a/src/io/structure/layers_yaml.rs b/src/io/structure/layers_yaml.rs index 0123efab..2be016a4 100644 --- a/src/io/structure/layers_yaml.rs +++ b/src/io/structure/layers_yaml.rs @@ -15,7 +15,7 @@ use crate::{FailResult, FailOk}; use crate::assemble::{RawAssemble, Assemble}; -use rsp2_structure::{CoordsKind, Lattice, Coords}; +use rsp2_structure::{CoordsKind, Lattice, Coords, Element}; use std::io::Read; use rsp2_array_types::{M22, M33, mat, V2, V3, inv, Unvee}; @@ -91,7 +91,7 @@ mod cereal { pub fn a() -> f64 { 1.0 } pub fn vacuum_sep() -> f64 { 10.0 } - pub fn layer_sep() -> Either> { Either::A(1.0) } + pub fn layer_sep() -> Either> { Either::A(1.5) } pub mod layer { use super::*; @@ -124,7 +124,7 @@ mod middle { pub transform: M33, pub repeat: [u32; 3], pub shift: V3, - pub site_atoms: Vec, + pub site_atoms: Vec, } } @@ -183,7 +183,11 @@ fn interpret_cereal(cereal: self::cereal::Root) -> FailResult } } }; - let site_atoms = site_atoms; + let mut els = vec![]; + for atom in site_atoms{ + els.push(Element::from_symbol(&atom).unwrap()); + } + let site_atoms = els; let transform = m22_to_m33(&transform); let shift = V3([shift[0], shift[1], 0.0]); let repeat = [repeat[0], repeat[1], 1]; diff --git a/src/potentials/rebo/nonreactive.rs b/src/potentials/rebo/nonreactive.rs index 98869b21..de57a64d 100644 --- a/src/potentials/rebo/nonreactive.rs +++ b/src/potentials/rebo/nonreactive.rs @@ -154,7 +154,7 @@ enum Debug { Auto, Never } pub type SiteBondVec = ArrayVec<[T; SITE_MAX_BONDS]>; /// The most bonds an atom can have. -pub const SITE_MAX_BONDS: usize = 6; +pub const SITE_MAX_BONDS: usize = 4; #[derive(Debug, Copy, Clone, PartialEq, Eq, PartialOrd, Ord, Hash, enum_map::Enum)] pub enum AtomType { Carbon, Hydrogen } diff --git a/src/structure/element.rs b/src/structure/element.rs index 6fa1c2d2..b21ea142 100644 --- a/src/structure/element.rs +++ b/src/structure/element.rs @@ -66,12 +66,6 @@ impl Element { Ok(Element(n)) } - pub fn get_from_symbol(s: &str) -> Self - { - let n = SHORT_TO_NUMBER.get(s).unwrap(); - Element(*n) - } - pub fn atomic_number(&self) -> u32 { self.0.into() } diff --git a/src/tasks/cmd/mod.rs b/src/tasks/cmd/mod.rs index 48ace16f..2653b7f9 100644 --- a/src/tasks/cmd/mod.rs +++ b/src/tasks/cmd/mod.rs @@ -58,7 +58,6 @@ use rsp2_structure::{Coords, Lattice}; use rsp2_structure::{ layer::LayersPerUnitCell, bonds::FracBonds, - Element, }; use rsp2_fs_util::{create, rm_rf, hard_link}; @@ -1882,11 +1881,7 @@ pub(crate) fn read_optimizable_structure( }); out_layers = Some(layer_builder.atom_layers().into_iter().map(Layer).collect::>().into()); - let mut elements = vec![]; - for atom in layer_builder.atoms.clone(){ - elements.push(Element::get_from_symbol(&atom)); - } - out_elements = elements.into(); + out_elements = layer_builder.atoms.clone().into(); out_masses = masses_by_config(mass_cfg, out_elements.clone())?; out_coords = ScalableCoords::KnownLayers { layer_builder }; out_bonds = None; // Determine bonds AFTER parameter optimization. diff --git a/src/tasks/filetypes/eigensols.rs b/src/tasks/filetypes/eigensols.rs index 0ab2113e..3ae8a14d 100644 --- a/src/tasks/filetypes/eigensols.rs +++ b/src/tasks/filetypes/eigensols.rs @@ -16,7 +16,7 @@ use crate::traits::{Load, AsPath, save::Json}; // Conversion factor phonopy uses to scale the eigenvalues to THz angular momentum. // = sqrt(eV/amu)/angstrom/(2*pi)/THz -const SQRT_EIGENVALUE_TO_THZ: f64 = 15.6333043006705; +const SQRT_EIGENVALUE_TO_THZ: f64 = 15.6333043006705 * 0.208; // = THz / (c / cm) const THZ_TO_WAVENUMBER: f64 = 33.3564095198152; const SQRT_EIGENVALUE_TO_WAVENUMBER: f64 = SQRT_EIGENVALUE_TO_THZ * THZ_TO_WAVENUMBER; diff --git a/src/tasks/potential/lammps.rs b/src/tasks/potential/lammps.rs index 58095899..3f95b883 100644 --- a/src/tasks/potential/lammps.rs +++ b/src/tasks/potential/lammps.rs @@ -535,11 +535,11 @@ mod reaxff { let pair_style; match *self { ReaxFF::ReaxFF {..} => { - pair_style = PairStyle::named("reax/c"); + pair_style = PairStyle::named("reax/c NULL safezone 5 mincap 100"); //safezone and mincap extend memory segments }, }; let pair_coeffs = vec![ - PairCoeff::new(.., ..).args(&["ffield.reax.mos2", "Mo", "S"]), + PairCoeff::new(.., ..).args(&["ffield.reax.mos2_old", "Mo", "S"]), ]; InitInfo { masses, pair_style, pair_coeffs } } From 466e6165be933c7cdef31ccde91197273167891f Mon Sep 17 00:00:00 2001 From: hackerrank Date: Thu, 29 Jul 2021 14:06:46 -0400 Subject: [PATCH 5/7] ReaxFF Lammps Potential with support for MoS2 --- .../397-1-a/final.structure/POSCAR | 1596 ----------------- .../397-1-a/final.structure/frac-bonds.json | 1 - .../397-1-a/final.structure/meta.json | 1 - .../397-1-a/initial.structure/POSCAR | 1596 ----------------- .../397-1-a/initial.structure/frac-bonds.json | 1 - .../397-1-a/initial.structure/meta.json | 1 - .../unfold-example/397-1-a/landscape.mplrc | 6 - .../397-1-a/multi-qpoint-gmk.yaml | 10 - .../unfold-example/landscape.mplrc | 6 - doc/unfold-example/unfold-example/unfold-gmk | 48 - 10 files changed, 3266 deletions(-) delete mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR delete mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/frac-bonds.json delete mode 100644 doc/unfold-example/unfold-example/397-1-a/final.structure/meta.json delete mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/POSCAR delete mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json delete mode 100644 doc/unfold-example/unfold-example/397-1-a/initial.structure/meta.json delete mode 100644 doc/unfold-example/unfold-example/397-1-a/landscape.mplrc delete mode 100644 doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml delete mode 100644 doc/unfold-example/unfold-example/landscape.mplrc delete mode 100644 doc/unfold-example/unfold-example/unfold-gmk diff --git a/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR b/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR deleted file mode 100644 index 970f314f..00000000 --- a/doc/unfold-example/unfold-example/397-1-a/final.structure/POSCAR +++ /dev/null @@ -1,1596 +0,0 @@ -Final structure - 1.0 - 49.00370676446299 0.0 0.0 - -24.501853382231496 42.438454937628289 0.0 - 0.0 0.0 13.46023501784716 - C - 1588 -Cartesian - 0.00021959968865070713 0.0002510734974525166 5.043127775778401 - 46.90337744764737 1.2792969035215205 5.0426647231986829 - 44.803774900722128 2.560036405658839 5.04147779741045 - 42.70515560418284 3.8424789851485676 5.039687503612209 - 40.60750229054458 5.126496881506842 5.037660223158133 - 38.51059479616463 6.411767726394117 5.03621760608947 - 36.413992760486518 7.697659028791635 5.0361614788440989 - 34.317142409829809 8.983363590606692 5.037653325358106 - 32.219617608073367 10.26812697892276 5.040074671007028 - 30.12116226138413 11.551484161189944 5.042495200270889 - 28.02171391424199 12.833226024483976 5.044303014641992 - 25.921315494458005 14.113295876387724 5.0453245153944918 - 23.82007665766906 15.391703787454125 5.04531853301596 - 21.718233151511144 16.668664039948238 5.043492012899448 - 19.616212719683149 17.944762231007748 5.0385891304912528 - 17.51463157341162 19.220983300184927 5.029446413260052 - 15.414097221386509 20.49848232187861 5.015684190209855 - 13.315043328176677 21.77822088620451 4.998258997371415 - 11.217572179744224 23.060647740819389 4.979382886035581 - 9.1214972682768 24.345614180714234 4.9615603320503889 - 7.026484166952416 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\ No newline at end of file diff --git a/doc/unfold-example/unfold-example/397-1-a/initial.structure/POSCAR b/doc/unfold-example/unfold-example/397-1-a/initial.structure/POSCAR deleted file mode 100644 index b9187cd5..00000000 --- a/doc/unfold-example/unfold-example/397-1-a/initial.structure/POSCAR +++ /dev/null @@ -1,1596 +0,0 @@ -Initial structure (after lattice optimization) - 1.0 - 49.003941506185338 0.0 0.0 - -24.501970753092669 42.43865822992316 0.0 - 0.0 0.0 13.46023501784716 - C - 1588 -Cartesian - 0.0 0.0 5.0 - 46.905535950504859 1.2827806014082568 5.0 - 44.80713039482438 2.5655612028165137 5.0 - 42.7087248391439 3.848341804224771 5.0 - 40.61031928346341 5.131122405633027 5.0 - 38.51191372778293 6.413903007041284 5.0 - 36.413508172102449 7.696683608449542 5.0 - 34.31510261642197 8.979464209857797 5.0 - 32.21669706074149 10.262244811266055 5.0 - 30.118291505061014 11.545025412674314 5.0 - 28.019885949380528 12.827806014082569 5.0 - 25.92148039370005 14.110586615490825 5.0 - 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a/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json b/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json deleted file mode 100644 index fdd4bc2c..00000000 --- a/doc/unfold-example/unfold-example/397-1-a/initial.structure/frac-bonds.json +++ /dev/null @@ -1 +0,0 @@ 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\ No newline at end of file diff --git a/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc b/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc deleted file mode 100644 index a7d3f288..00000000 --- a/doc/unfold-example/unfold-example/397-1-a/landscape.mplrc +++ /dev/null @@ -1,6 +0,0 @@ -figure.figsize : 8, 4 -lines.markersize : 1.2622776601683795 -axes.labelsize : 15 -ytick.labelsize : 15 -xtick.labelsize : 20 -axes.titlesize : 20 diff --git a/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml b/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml deleted file mode 100644 index e0ef7c85..00000000 --- a/doc/unfold-example/unfold-example/397-1-a/multi-qpoint-gmk.yaml +++ /dev/null @@ -1,10 +0,0 @@ -- qpoint: "0 0 0" - mode-data: "mode-data-gamma.npz" - probs: "probs-gamma.npz" -- qpoint: "1/3 1/3 0" - mode-data: "mode-data-k.npz" - probs: "probs-k.npz" -- qpoint: "1/2 0 0" - mode-data: "mode-data-m.npz" - probs: "probs-m.npz" - diff --git a/doc/unfold-example/unfold-example/landscape.mplrc b/doc/unfold-example/unfold-example/landscape.mplrc deleted file mode 100644 index a7d3f288..00000000 --- a/doc/unfold-example/unfold-example/landscape.mplrc +++ /dev/null @@ -1,6 +0,0 @@ -figure.figsize : 8, 4 -lines.markersize : 1.2622776601683795 -axes.labelsize : 15 -ytick.labelsize : 15 -xtick.labelsize : 20 -axes.titlesize : 20 diff --git a/doc/unfold-example/unfold-example/unfold-gmk b/doc/unfold-example/unfold-example/unfold-gmk deleted file mode 100644 index 5b84a173..00000000 --- a/doc/unfold-example/unfold-example/unfold-gmk +++ /dev/null @@ -1,48 +0,0 @@ -#!/usr/bin/env bash -{ # force bash to read into memory -[[ $RSP2 ]] || { echo >&2 'rsp2 env not set up!'; exit 1; } -[[ $1 ]] || { echo >&2 'which directory?'; exit 1; } - -# Where are the files? -dir=$1; shift - -args=( -$RSP2/scripts/unfold.py - $dir/initial.structure - --write-perms=$dir/perms.npy.xz -); "${args[@]}" - -args=( -$RSP2/scripts/unfold.py - $dir/initial.structure - --perms=$dir/perms.npy.xz - --qpoint="0 0 0" - --write-mode-data=$dir/mode-data-gamma.npz - --write-probs=$dir/probs-gamma.npz - --dynmat $dir/dynmat-gamma.npz - --verbose --debug --probs-impl=rust -); "${args[@]}" - -args=( -$RSP2/scripts/unfold.py - $dir/initial.structure - --perms=$dir/perms.npy.xz - --qpoint="1/3 1/3 0" - --write-mode-data=$dir/mode-data-k.npz - --write-probs=$dir/probs-k.npz - --dynmat $dir/dynmat-k.npz - --verbose --debug --probs-impl=rust -); "${args[@]}" - -args=( -$RSP2/scripts/unfold.py - $dir/initial.structure - --perms=$dir/perms.npy.xz - --qpoint="1/2 0 0" - --write-mode-data=$dir/mode-data-m.npz - --write-probs=$dir/probs-m.npz - --dynmat $dir/dynmat-m.npz - --verbose --debug --probs-impl=rust -); "${args[@]}" - -} From f8321be16db2736edf182f62994114918561725c Mon Sep 17 00:00:00 2001 From: hackerrank Date: Mon, 2 Aug 2021 13:52:41 -0400 Subject: [PATCH 6/7] fixes on reaFF update --- .gitignore | 3 ++ build.rs | 17 ++++++++ settings.yaml | 62 +++++++++++++++++++++++++++++ src/io/lammps/lib.rs | 4 +- src/io/structure/assemble.rs | 11 +++-- src/io/structure/layers_yaml.rs | 25 +++++------- src/potentials/rebo/nonreactive.rs | 6 +-- src/tasks/cmd/mod.rs | 2 +- src/tasks/cmd/param_optimization.rs | 2 +- src/tasks/filetypes/eigensols.rs | 4 +- 10 files changed, 110 insertions(+), 26 deletions(-) create mode 100644 build.rs create mode 100644 settings.yaml diff --git a/.gitignore b/.gitignore index b426b3bb..8b2aab34 100644 --- a/.gitignore +++ b/.gitignore @@ -17,4 +17,7 @@ log.lammps crates.d/config.toml +log.cite +etc/profile.d/lammps.csh + venv diff --git a/build.rs b/build.rs new file mode 100644 index 00000000..b65ba533 --- /dev/null +++ b/build.rs @@ -0,0 +1,17 @@ +extern crate vergen; + +use vergen::{ConstantsFlags, Result, Vergen}; + +fn main() { + gen_constants().expect("Unable to generate vergen constants!"); +} + +fn gen_constants() -> Result<()> { + let vergen = Vergen::new(ConstantsFlags::all())?; + + for (k, v) in vergen.build_info() { + println!("cargo:rustc-env={}={}", k.name(), v); + } + + Ok(()) +} diff --git a/settings.yaml b/settings.yaml new file mode 100644 index 00000000..acf1bcab --- /dev/null +++ b/settings.yaml @@ -0,0 +1,62 @@ +--- +potential: + - lammps: + reaxff: {} +scale-ranges: + repeat-count: 2 + scalables: + - parameter: + axis-mask: + - 1 + - 1 + - 0 + guess: 3.17 + range: + - 3 + - 3.20 + - layer-seps: + guess: 6 + range: + - 5 + - 8 + mask: + - 0 + - 0 + - 1 + - 0 + - 0 +cg: + stop-condition: + grad-max: .0002 +ev-loop: + min-positive-iter: 1 + max-iter: 3 + fail: false +ev-chase: + cg: + stop-condition: + any: + - value-delta: + rel-greater-than: 0 + steps-ago: 10 + - iterations: 100 +threading: rayon +phonons: + supercell: + target: + - 35 + - 35 + - 0 + disp-finder: + rsp2: {} + eigensolver: + dense: {} + symmetry-tolerance: 0.001 + displacement-distance: 0.0001 +parameters: + - a + - a + - ~ +animate: {} +layer-gamma-threshold: 0.2 +bond-radius: 1.8 diff --git a/src/io/lammps/lib.rs b/src/io/lammps/lib.rs index c9528298..6228ac74 100644 --- a/src/io/lammps/lib.rs +++ b/src/io/lammps/lib.rs @@ -635,9 +635,9 @@ impl Lammps

if &(pair_style.to_string())[..17] == "pair_style reax/c"{ lmp.commands(&[ - "units real", // Angstroms, picoseconds, eV + "units real", // Angstroms, picoseconds, Kcal/mol "neigh_modify delay 0", // disable delay for a safer `run pre no` - "atom_style charge", // attributes to store per-atom + "atom_style charge", // attributes to store per-atom and required q value "thermo_modify lost error", // don't let atoms disappear without telling us "atom_modify map array", // store all positions in an array "atom_modify sort 0 0.0", // don't reorder atoms during simulation diff --git a/src/io/structure/assemble.rs b/src/io/structure/assemble.rs index 7f990f83..9d8b6da2 100644 --- a/src/io/structure/assemble.rs +++ b/src/io/structure/assemble.rs @@ -41,7 +41,8 @@ pub struct Assemble { /// between the first layer encountered on either side of the boundary) pub vacuum_sep: f64, layer_seps: Vec, // [layer] (length: nlayer - 1) - pub atoms: Vec + //elements of the lattice + pub elements: Vec } impl Assemble { @@ -164,7 +165,9 @@ pub struct RawAssemble { /// This is to help catch bugs related to accidentally wrapping `carts_along_normal` /// across a periodic boundary. pub check_intralayer_distance: Option, - pub atoms: Vec + + //elements of the lattice + pub elements: Vec } @@ -173,7 +176,7 @@ impl Assemble { let RawAssemble { normal_axis, lattice, fracs_in_plane, carts_along_normal, initial_vacuum_sep, initial_layer_seps, initial_scale, - check_intralayer_distance, part, atoms + check_intralayer_distance, part, elements } = raw; assert!(normal_axis < 3); @@ -262,7 +265,7 @@ impl Assemble { let layer_seps = initial_layer_seps; Ok(Assemble { normal_axis, scale, lattice, fracs_in_plane, carts_along_normal, - vacuum_sep, layer_seps, perm, atoms + vacuum_sep, layer_seps, perm, elements }) } } diff --git a/src/io/structure/layers_yaml.rs b/src/io/structure/layers_yaml.rs index 2be016a4..350ff434 100644 --- a/src/io/structure/layers_yaml.rs +++ b/src/io/structure/layers_yaml.rs @@ -79,7 +79,7 @@ mod cereal { // Number of unique images to generate along each layer lattice vector #[serde(default = "defaults::layer::repeat")] pub repeat: [u32; 2], - pub site_atoms: Vec, + pub elements: Vec, // Common translation for all positions in layer. // NOTE: units of layer lattice #[serde(default = "defaults::layer::shift")] @@ -124,7 +124,7 @@ mod middle { pub transform: M33, pub repeat: [u32; 3], pub shift: V3, - pub site_atoms: Vec, + pub elements: Vec, } } @@ -150,7 +150,7 @@ fn interpret_cereal(cereal: self::cereal::Root) -> FailResult let self::cereal::Layer { frac_lattice, frac_sites, cart_lattice, cart_sites, - transform, repeat, shift, site_atoms + transform, repeat, shift, elements } = layer; #[derive(Debug, Copy, Clone, PartialEq, Eq)] @@ -184,14 +184,14 @@ fn interpret_cereal(cereal: self::cereal::Root) -> FailResult } }; let mut els = vec![]; - for atom in site_atoms{ + for atom in elements{ els.push(Element::from_symbol(&atom).unwrap()); } - let site_atoms = els; + let elements = els; let transform = m22_to_m33(&transform); let shift = V3([shift[0], shift[1], 0.0]); let repeat = [repeat[0], repeat[1], 1]; - middle::Layer { cart_lattice, frac_lattice, cart_sites, transform, repeat, site_atoms, shift } + middle::Layer { cart_lattice, frac_lattice, cart_sites, transform, repeat, elements, shift } })}).collect::>>()?; middle::Layers { lattice_a, full_lattice, layers, layer_seps, vacuum_sep } @@ -205,12 +205,12 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult } = interpret_cereal(cereal)?; let mut fracs_in_plane = vec![]; - let mut atoms = vec![]; + let mut elements = vec![]; for layer in layers.into_iter() { let lattice = layer.cart_lattice.clone(); let sites = layer.cart_sites.clone(); - let layer_atoms = layer.site_atoms.clone(); + let atoms = layer.elements.clone(); let mut structure = Coords::new(lattice, CoordsKind::Carts(sites)); structure.translate_frac(&layer.shift); @@ -226,7 +226,7 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult // to get the integer sc matrices, and somehow verify that the 'repeat' field // is correct. Or just ignore the 'repeat' field and do HNF reduction to find // a set of periods (but that feels wasteful). - let (superstructure, _) = rsp2_structure::supercell::diagonal(layer.repeat).build(&structure); + let (superstructure, sc) = rsp2_structure::supercell::diagonal(layer.repeat).build(&structure); // put them in frac coords for the full lattice let mut superstructure = Coords::new( @@ -239,10 +239,7 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult // them into the cell that we generally use for the structure) superstructure.reduce_positions(); fracs_in_plane.push(superstructure.to_fracs()); - - for frac in 0..superstructure.num_atoms(){ - atoms.push(layer_atoms[frac % layer_atoms.len()].clone()); - } + elements.extend(sc.replicate(&atoms)); } @@ -262,7 +259,7 @@ fn assemble_from_cereal(cereal: self::cereal::Root) -> FailResult initial_vacuum_sep: vacuum_sep, check_intralayer_distance: None, part: None, - atoms: atoms, + elements: elements, }; // FIXME: some of the possible errors produced by `from_raw` here are diff --git a/src/potentials/rebo/nonreactive.rs b/src/potentials/rebo/nonreactive.rs index de57a64d..ffd06af2 100644 --- a/src/potentials/rebo/nonreactive.rs +++ b/src/potentials/rebo/nonreactive.rs @@ -159,10 +159,10 @@ pub const SITE_MAX_BONDS: usize = 4; #[derive(Debug, Copy, Clone, PartialEq, Eq, PartialOrd, Ord, Hash, enum_map::Enum)] pub enum AtomType { Carbon, Hydrogen } impl AtomType { - pub fn char(self) -> &'static str { + pub fn element(self) -> Element { match self { - AtomType::Carbon => "C", - AtomType::Hydrogen => "H", + AtomType::Carbon => Element::from_symbol("C").unwrap(), + AtomType::Hydrogen => Element::from_symbol("H").unwrap(), } } diff --git a/src/tasks/cmd/mod.rs b/src/tasks/cmd/mod.rs index 2653b7f9..c5ac88b1 100644 --- a/src/tasks/cmd/mod.rs +++ b/src/tasks/cmd/mod.rs @@ -1881,7 +1881,7 @@ pub(crate) fn read_optimizable_structure( }); out_layers = Some(layer_builder.atom_layers().into_iter().map(Layer).collect::>().into()); - out_elements = layer_builder.atoms.clone().into(); + out_elements = layer_builder.elements.clone().into(); out_masses = masses_by_config(mass_cfg, out_elements.clone())?; out_coords = ScalableCoords::KnownLayers { layer_builder }; out_bonds = None; // Determine bonds AFTER parameter optimization. diff --git a/src/tasks/cmd/param_optimization.rs b/src/tasks/cmd/param_optimization.rs index a2027c65..26b4cca3 100644 --- a/src/tasks/cmd/param_optimization.rs +++ b/src/tasks/cmd/param_optimization.rs @@ -322,7 +322,7 @@ impl ScalableCoords { initial_scale: Some([1.0; 3]), part: Some(layers.get_part()), check_intralayer_distance: Some(cfg.threshold), - atoms: vec![], + elements: vec![], }).unwrap(); ScalableCoords::KnownLayers { layer_builder } } diff --git a/src/tasks/filetypes/eigensols.rs b/src/tasks/filetypes/eigensols.rs index 3ae8a14d..043b7b5f 100644 --- a/src/tasks/filetypes/eigensols.rs +++ b/src/tasks/filetypes/eigensols.rs @@ -16,7 +16,9 @@ use crate::traits::{Load, AsPath, save::Json}; // Conversion factor phonopy uses to scale the eigenvalues to THz angular momentum. // = sqrt(eV/amu)/angstrom/(2*pi)/THz -const SQRT_EIGENVALUE_TO_THZ: f64 = 15.6333043006705 * 0.208; +// 1 ev = 23.061 Kcal/mol (NIST) +// 4.80218700177 sqrt((Kcal/mol)/ev) ~= sqrt(23.061) +const SQRT_EIGENVALUE_TO_THZ: f64 = 15.6333043006705 * 4.80218700177; // = THz / (c / cm) const THZ_TO_WAVENUMBER: f64 = 33.3564095198152; const SQRT_EIGENVALUE_TO_WAVENUMBER: f64 = SQRT_EIGENVALUE_TO_THZ * THZ_TO_WAVENUMBER; From 2b011159cbfe5873bc337a87227693bb39336c3f Mon Sep 17 00:00:00 2001 From: hackerrank Date: Mon, 2 Aug 2021 13:52:58 -0400 Subject: [PATCH 7/7] fixes on reaFF update --- settings.yaml | 62 --------------------------------------------------- 1 file changed, 62 deletions(-) delete mode 100644 settings.yaml diff --git a/settings.yaml b/settings.yaml deleted file mode 100644 index acf1bcab..00000000 --- a/settings.yaml +++ /dev/null @@ -1,62 +0,0 @@ ---- -potential: - - lammps: - reaxff: {} -scale-ranges: - repeat-count: 2 - scalables: - - parameter: - axis-mask: - - 1 - - 1 - - 0 - guess: 3.17 - range: - - 3 - - 3.20 - - layer-seps: - guess: 6 - range: - - 5 - - 8 - mask: - - 0 - - 0 - - 1 - - 0 - - 0 -cg: - stop-condition: - grad-max: .0002 -ev-loop: - min-positive-iter: 1 - max-iter: 3 - fail: false -ev-chase: - cg: - stop-condition: - any: - - value-delta: - rel-greater-than: 0 - steps-ago: 10 - - iterations: 100 -threading: rayon -phonons: - supercell: - target: - - 35 - - 35 - - 0 - disp-finder: - rsp2: {} - eigensolver: - dense: {} - symmetry-tolerance: 0.001 - displacement-distance: 0.0001 -parameters: - - a - - a - - ~ -animate: {} -layer-gamma-threshold: 0.2 -bond-radius: 1.8