mirror of https://gitlab.com/scemama/QCaml.git
Parallel integrals with Parmap and Zmq
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136
Basis/ERI.ml
136
Basis/ERI.ml
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@ -98,7 +98,7 @@ let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_c
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*)
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let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
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let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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@ -110,6 +110,7 @@ let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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let msg = ref [] in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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@ -124,11 +125,12 @@ let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls
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let xl = to_powers powers_l in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let value = Zmap.find cls key in
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set_chem data i_c j_c k_c l_c value;
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msg := (i_c,j_c,k_c,l_c,value) :: !msg;
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) (Cs.zkey_array (Csp.shell_b shell_p))
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) (Cs.zkey_array (Csp.shell_a shell_p))
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) (Cs.zkey_array (Csp.shell_a shell_p));
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Zmq.Socket.send_all push_socket ["0" ; Bytes.to_string (Marshal.to_bytes !msg []) ]
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@ -162,38 +164,108 @@ let of_basis basis =
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let t0 = Unix.gettimeofday () in
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let ishell = ref 0 in
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List.iter (fun shell_p ->
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let () =
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if (Cs.index (Csp.shell_a shell_p) > !ishell) then
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(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
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in
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let sp =
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Csp.shell_pairs shell_p
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in
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try
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List.iter (fun shell_q ->
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let () =
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if Cs.index (Csp.shell_a shell_q) >
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Cs.index (Csp.shell_a shell_p) then
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raise Exit
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in
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let sq = Csp.shell_pairs shell_q in
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let cspc =
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if Array.length sp < Array.length sq then
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Cspc.make ~cutoff shell_p shell_q
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else
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Cspc.make ~cutoff shell_q shell_p
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in
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let zmq_addr = Printf.sprintf "ipc://%d" (Unix.getpid ()) in
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let () =
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match Unix.fork () with
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| 0 -> begin
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let zmq = ref None in
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match cspc with
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| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
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store_class ~cutoff eri_array cspc cls
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| None -> ()
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) shell_pairs
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with Exit -> ()
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) shell_pairs ;
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Parmap.pariter ~chunksize:1 ~ncores:4
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~init:(fun _ ->
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let zmq_context =
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Zmq.Context.create ()
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in
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let push_socket =
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Zmq.Socket.create zmq_context Zmq.Socket.push
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in
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Zmq.Socket.connect push_socket zmq_addr;
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zmq := Some (zmq_context, push_socket)
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)
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(fun shell_p ->
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let push_socket =
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match !zmq with
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| Some (_, push_socket) -> push_socket
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| None -> failwith "ZMQ"
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in
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let () =
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if (Cs.index (Csp.shell_a shell_p) > !ishell) then
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(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
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in
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let sp =
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Csp.shell_pairs shell_p
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in
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try
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List.iter (fun shell_q ->
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let () =
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if Cs.index (Csp.shell_a shell_q) >
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Cs.index (Csp.shell_a shell_p) then
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raise Exit
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in
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let sq = Csp.shell_pairs shell_q in
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let cspc =
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if Array.length sp < Array.length sq then
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Cspc.make ~cutoff shell_p shell_q
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else
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Cspc.make ~cutoff shell_q shell_p
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in
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match cspc with
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| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
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store_class ~cutoff push_socket cspc cls
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| None -> ()
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) shell_pairs
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with Exit -> ()
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) (Parmap.L shell_pairs)
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~finalize:(fun _ ->
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let zmq_context, push_socket =
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match !zmq with
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| Some (zmq_context, push_socket) -> zmq_context, push_socket
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| None -> failwith "ZMQ"
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in
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Zmq.Socket.close push_socket;
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Zmq.Context.terminate zmq_context
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);
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let zmq_context =
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Zmq.Context.create ()
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in
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let push_socket = Zmq.Socket.create zmq_context Zmq.Socket.push in
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Zmq.Socket.connect push_socket zmq_addr;
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Zmq.Socket.send_all push_socket [ "1" ; ""];
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Zmq.Socket.close push_socket;
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Zmq.Context.terminate zmq_context;
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ignore @@ exit 0
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end
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| pid -> begin
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let zmq_context =
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Zmq.Context.create ()
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in
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let pull_socket =
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Zmq.Socket.create zmq_context Zmq.Socket.pull
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in
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Zmq.Socket.bind pull_socket zmq_addr;
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try
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while true do
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match Zmq.Socket.recv_all pull_socket with
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| "0" :: rest :: [] ->
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List.iter (fun (i,j,k,l,value) ->
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set_chem eri_array i j k l value) (Marshal.from_bytes (Bytes.of_string rest) 0)
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| "1" :: _ -> raise Exit
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| _ -> invalid_arg "ERI"
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done
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with Exit -> ();
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Zmq.Socket.close pull_socket;
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Zmq.Context.terminate zmq_context;
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ignore (Unix.wait ())
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end
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in
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Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
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eri_array
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@ -21,6 +21,14 @@ export LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthr
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opam install lacaml
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```
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# Parmap
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Multicore library.
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```bash
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opam install parmap
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```
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# odoc-ltxhtml
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