Working on parallel

INSTALL.md

@@ -21,6 +21,15 @@ export  LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthr
 opam install lacaml
 ```
 
+To use Intel MPI
+
+```bash
+export MPI_INC_DIR=${I_MPI_ROOT}/include64/
+export MPI_LIB_DIR=${I_MPI_ROOT}/lib64/
+export MPI_BIN_PATH=${I_MPI_ROOT}/bin64/
+opam install mpi
+```
+
 # odoc-ltxhtml
 
 This plugin allows to embed equations in the documentation generated by Ocamldoc.

Makefile.include

@@ -3,7 +3,7 @@
 INCLUDE_DIRS=Parallel,Nuclei,Utils,Basis,SCF,MOBasis,CI
 LIBS=
 PKGS=
-OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamlcflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags)
+OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags)
 
 MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
 MLYFILES=$(wildcard */*.mly) $(wildcard *.mly) 

Parallel/Parallel.ml

@@ -1,6 +1,76 @@
 (** Module for handling distributed parallelism *)
 
-let size = Mpi.comm_size Mpi.comm_world
+let size =
-let rank = Mpi.comm_rank Mpi.comm_world
+  let result = 
+    Mpi.comm_size Mpi.comm_world
+  in
+  assert (result >  0);
+  result
 
 
+let rank = 
+  let result = 
+    Mpi.comm_rank Mpi.comm_world
+  in
+  assert (result >= 0);
+  result
+
+
+let barrier () =
+  Mpi.barrier Mpi.comm_world
+
+
+module Vec = struct
+
+  type t =
+  {
+    global_first : int ; (* Lower  index in the global array *)
+    global_last  : int ; (* Higher index in the global array *)
+    local_first  : int ; (* Lower  index in the local array *)
+    local_last   : int ; (* Higher index in the local array *)
+    data         : Lacaml.D.vec ; (* Lacaml vector containing the data *)
+  }
+
+  let pp ppf v =
+    Format.fprintf ppf "@[<2>";
+    Format.fprintf ppf "@[ gf : %d@]@;" v.global_first;
+    Format.fprintf ppf "@[ gl : %d@]@;" v.global_last;
+    Format.fprintf ppf "@[ lf : %d@]@;" v.local_first;
+    Format.fprintf ppf "@[ ll : %d@]@;" v.local_last;
+    Format.fprintf ppf "@[ data : %a@]@;" (Lacaml.Io.pp_lfvec ()) v.data;
+    Format.fprintf ppf "@]@."; 
+    ()
+
+  let create n = 
+    let step = n / size + 1 in
+    let local_first = step * rank + 1 in
+    let local_last = min (local_first + step - 1) n  in
+    {
+      global_first = 1 ;
+      global_last  = n ;
+      local_first  ;
+      local_last   ;
+      data         = Lacaml.D.Vec.create (local_last - local_first + 1)
+    }
+
+
+  let make n x = 
+    let result = create n in
+    { result with data =
+      Lacaml.D.Vec.make
+        (Lacaml.D.Vec.dim result.data)
+        x
+    }
+
+
+  let make0 n = 
+    make n 0.
+
+  let init n f =
+    let result = create n in
+    { result with data =
+        Lacaml.D.Vec.init
+          (Lacaml.D.Vec.dim result.data)
+          (fun i -> f (i+result.local_first-1))
+    }
+end

Parallel/Parallel.mli

@@ -4,7 +4,82 @@ val size : int
 (** Number of distributed processes. *)
 
 val rank : Mpi.rank
-(** Rannk of the current distributed processe. *)
+(** Rank of the current distributed processe. *)
+
+val barrier : unit -> unit
+(** Wait for all processes to reach this point. *)
+
+(** {5 Vector operations} *)
+module Vec : sig
+
+  type t =
+  { 
+    global_first : int ; (* Lower  index in the global array *)
+    global_last  : int ; (* Higher index in the global array *)
+    local_first  : int ; (* Lower  index in the local array *)
+    local_last   : int ; (* Higher index in the local array *)
+    data         : Lacaml.D.vec ; (* Lacaml vector containing the data *)
+  }
+
+  val pp : Format.formatter -> t -> unit
+
+  (** {6 Creation/conversion of vectors and dimension accessor} *)
+
+  val create : int -> t
+  (** [create n] @return a distributed vector with [n] rows (not initialized). *)
+
+  val make : int -> float -> t
+  (** [make n x] @return a distributed vector with [n] rows initialized with value [x]. *)
+
+  val make0 : int -> t
+  (** [make0 n x] @return a distributed vector with [n] rows initialized with the zero
+      element. *)
+
+  val init : int -> (int -> float) -> t
+  (** [init n f] @return a distributed vector containing [n] elements, where
+      each element at position [i] is initialized by the result of calling [f i].  *)
+
+(*
+  val of_array : float array -> t
+  (** [of_array ar] @return a distributed vector initialized from array [ar]. *)
+
+  val to_array : t -> float array
+  (** [to_array v] @return an array initialized from vector [v]. *)
+
+  val of_vec : Lacaml.D.vec -> t
+  (** [of_vec vec] @return a distributed vector initialized from Lacaml vector [vec]. *)
+
+  val to_vec : t -> Lacaml.D.vec 
+  (** [to_vec v] @return a Lacaml vector initialized from vector [v]. *)
+*)
+
+end
+
+
+(*
+module Mat : sig
+
+  type t =
+  { 
+    global_first_row   : int ; (* Lower  row index in the global array *)
+    global_last_row     : int ; (* Higher row index in the global array *)
+    global_first_col   : int ; (* Lower  column index in the global array *)
+    global_last_col     : int ; (* Higher column index in the global array *)
+    local_first_row    : int ; (* Lower  row index in the local array *)
+    local_last_row      : int ; (* Higher row index in the local array *)
+    local_first_col    : int ; (* Lower  column index in the local array *)
+    local_last_col      : int ; (* Higher column index in the local array *)
+    data               : Lacaml.D.mat ; (* Lacaml matrix containing the data *)
+  }
+
+end
+
+val gemm : Mat.t -> Mat.t -> Mat.t
+(* Distributed matrix-matrix product. The result is a distributed matrix. *)
+
+val dot : Vec.t -> Vec.t-> float
+(* Dot product between distributed vectors. *)
+*)
 
 
 

README.rst

@@ -1,6 +1,7 @@
 Requirements
 ------------
 
+* MPI : Message Passing Interface
 * BLAS/LAPACK : Linear algebra
 * LaCaml : LAPACK OCaml interface
 * Zarith : Arbitrary-precision integers
@@ -8,3 +9,6 @@ Requirements
 * odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
 * Alcotest : Lightweight testing framework
 
+Troubleshooting
+---------------
+

opam

@@ -1,24 +0,0 @@
-opam-version: "1.2"
-name: "QCaml"
-version: "0.1"
-maintainer: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
-authors: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
-homepage: "http://github.com/scemama/QCaml"
-#bug-reports: ""
-#license: ""
-dev-repo: "http://github.com/scemama/QCaml"
-
-build: [
-  ["./configure" "-prefix" "%{prefix}%"]
-  [make]
-]
-
-install: [make "install"]
-remove: [ 
-  ["./configure" "-prefix" "%{prefix}%"]
-  [make "uninstall"]
-  ["ocamlfind" "remove" "QCaml"]
-]
-depends: [
-  "ocamlfind" "lacaml" "alcotest" {build}
-]

run_parallel.ml

@@ -1,5 +1,7 @@
 
 let () =
-  Printf.printf "Hello from rank %d of %d.\n"
+  Printf.printf "Hello from rank %d of %d.\n" Parallel.rank Parallel.size;
-  Parallel.rank Parallel.size
+  let () = Parallel.barrier () in
+  let v = Parallel.Vec.init 47 (fun i -> float_of_int i) in
+  Format.printf "%a" Parallel.Vec.pp v;