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Parallel integrals with Parmap and Zmq

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This commit is contained in:
Anthony Scemama 2018-06-01 14:42:47 +02:00
parent 7c7e79285a
commit d954d5ecdb
1 changed files with 107 additions and 7 deletions
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114
Basis/ERI.ml
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@ -98,7 +98,7 @@ let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_c
*)
let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
let to_powers x =
let open Zkey in
match to_powers x with
@ -110,7 +110,6 @@ let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_cou
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
in
let msg = ref [] in
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
let xi = to_powers powers_i in
@ -125,19 +124,119 @@ let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_cou
let xl = to_powers powers_l in
let key = Zkey.of_powers_twelve xi xj xk xl in
let value = Zmap.find cls key in
msg := (i_c,j_c,k_c,l_c,value) :: !msg;
set_chem data i_c j_c k_c l_c value;
) (Cs.zkey_array (Csp.shell_b shell_q))
) (Cs.zkey_array (Csp.shell_a shell_q))
) (Cs.zkey_array (Csp.shell_b shell_p))
) (Cs.zkey_array (Csp.shell_a shell_p));
Zmq.Socket.send_all push_socket ["0" ; Bytes.to_string (Marshal.to_bytes !msg []) ]
) (Cs.zkey_array (Csp.shell_a shell_p))
let of_basis basis =
let of_basis_serial basis =
let n = Bs.size basis
and shell = Bs.contracted_shells basis
in
let eri_array =
Fis.create ~size:n `Dense
(*
Fis.create ~size:n `Sparse
*)
in
let t0 = Unix.gettimeofday () in
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~cutoff
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
let t0 = Unix.gettimeofday () in
let ishell = ref 0 in
List.iter (fun shell_p ->
let () =
if (Cs.index (Csp.shell_a shell_p) > !ishell) then
(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
in
let sp =
Csp.shell_pairs shell_p
in
try
List.iter (fun shell_q ->
let () =
if Cs.index (Csp.shell_a shell_q) >
Cs.index (Csp.shell_a shell_p) then
raise Exit
in
let sq = Csp.shell_pairs shell_q in
let cspc =
if Array.length sp < Array.length sq then
Cspc.make ~cutoff shell_p shell_q
else
Cspc.make ~cutoff shell_q shell_p
in
match cspc with
| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
store_class ~cutoff eri_array cspc cls
| None -> ()
) shell_pairs
with Exit -> ()
) shell_pairs ;
Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
eri_array
let of_basis_parallel basis =
let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
let to_powers x =
let open Zkey in
match to_powers x with
| Three x -> x
| _ -> assert false
in
let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
in
let msg = ref [] in
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
let xj = to_powers powers_j in
Array.iteri (fun k_c powers_k ->
let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
let xk = to_powers powers_k in
Array.iteri (fun l_c powers_l ->
let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
let xl = to_powers powers_l in
let key = Zkey.of_powers_twelve xi xj xk xl in
let value = Zmap.find cls key in
msg := (i_c,j_c,k_c,l_c,value) :: !msg;
) (Cs.zkey_array (Csp.shell_b shell_q))
) (Cs.zkey_array (Csp.shell_a shell_q))
) (Cs.zkey_array (Csp.shell_b shell_p))
) (Cs.zkey_array (Csp.shell_a shell_p));
Zmq.Socket.send_all push_socket ["0" ; Bytes.to_string (Marshal.to_bytes !msg []) ]
in
let n = Bs.size basis
and shell = Bs.contracted_shells basis
@ -172,7 +271,7 @@ let of_basis basis =
| 0 -> begin
let zmq = ref None in
Parmap.pariter ~chunksize:1 ~ncores:4
Parmap.pariter ~chunksize:1
~init:(fun _ ->
let zmq_context =
Zmq.Context.create ()
@ -271,3 +370,4 @@ let of_basis basis =
let of_basis = of_basis_parallel