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Merge branch 'master' of https://github.com/garniron/quantum_package

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Conflicts:
	src/ZMQ/utils.irp.f
This commit is contained in:
Anthony Scemama 2016-10-06 12:50:21 +02:00
commit e0e1b22a51
4 changed files with 54 additions and 38 deletions
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2
config/ifort.cfg
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
# #
[OPT] [OPT]
FC : -traceback FC : -traceback
FCFLAGS : -xHost -O0 -ip -ftz -g FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags # Profiling flags
################# #################

2
ocaml/TaskServer.ml
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@ -61,7 +61,7 @@ let bind_socket ~socket_type ~socket ~address =
with with
| Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) ) | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
| other_exception -> raise other_exception | other_exception -> raise other_exception
in loop 10 in loop 60
let hostname = lazy ( let hostname = lazy (

66
src/Davidson/davidson_parallel.irp.f
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@ -4,12 +4,12 @@
use bitmasks use bitmasks
use f77_zmq use f77_zmq
subroutine davidson_process(block, N, idx, vt, st) subroutine davidson_process(blockb, blocke, N, idx, vt, st)
implicit none implicit none
integer , intent(in) :: block integer , intent(in) :: blockb, blocke
integer , intent(inout) :: N integer , intent(inout) :: N
integer , intent(inout) :: idx(dav_size) integer , intent(inout) :: idx(dav_size)
double precision , intent(inout) :: vt(N_states, dav_size) double precision , intent(inout) :: vt(N_states, dav_size)
@ -18,12 +18,12 @@ subroutine davidson_process(block, N, idx, vt, st)
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
integer(bit_kind) :: sorted_i(N_int) integer(bit_kind) :: sorted_i(N_int)
double precision :: s2, hij double precision :: s2, hij
logical :: wrotten(dav_size) logical, allocatable :: wrotten(:)
allocate(wrotten(dav_size))
wrotten = .false. wrotten = .false.
sh = block
do sh = blockb, blocke
do sh2=1,sh do sh2=1,sh
exa = 0 exa = 0
do ni=1,N_int do ni=1,N_int
@ -51,7 +51,7 @@ subroutine davidson_process(block, N, idx, vt, st)
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1))) ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
end do end do
if(ext <= 4) then if(ext <= 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) ! psi_det call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
if(.not. wrotten(org_i)) then if(.not. wrotten(org_i)) then
wrotten(org_i) = .true. wrotten(org_i) = .true.
@ -73,6 +73,7 @@ subroutine davidson_process(block, N, idx, vt, st)
enddo enddo
enddo enddo
enddo enddo
enddo
N = 0 N = 0
do i=1, dav_size do i=1, dav_size
@ -90,11 +91,11 @@ end subroutine
subroutine davidson_collect(block, N, idx, vt, st , v0, s0) subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
implicit none implicit none
integer , intent(in) :: block integer , intent(in) :: blockb, blocke
integer , intent(in) :: N integer , intent(in) :: N
integer , intent(in) :: idx(N) integer , intent(in) :: idx(N)
double precision , intent(in) :: vt(N_states, N) double precision , intent(in) :: vt(N_states, N)
@ -115,7 +116,7 @@ subroutine davidson_init(zmq_to_qp_run_socket)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket ! zmq_to_qp_run_socket integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
touch dav_size dav_det dav_ut touch dav_size dav_det dav_ut
call new_parallel_job(zmq_to_qp_run_socket,"davidson") call new_parallel_job(zmq_to_qp_run_socket,"davidson")
@ -123,16 +124,16 @@ end subroutine
subroutine davidson_add_task(zmq_to_qp_run_socket, block) subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blocke)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
integer ,intent(in) :: block integer ,intent(in) :: blockb, blocke
character*(512) :: task character*(512) :: task
write(task,*) block write(task,*) blockb, blocke
call add_task_to_taskserver(zmq_to_qp_run_socket, task) call add_task_to_taskserver(zmq_to_qp_run_socket, task)
end subroutine end subroutine
@ -161,7 +162,7 @@ subroutine davidson_run_slave(thread,iproc)
integer, intent(in) :: thread, iproc integer, intent(in) :: thread, iproc
integer :: worker_id, task_id, block integer :: worker_id, task_id, blockb, blocke
character*(512) :: task character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
@ -183,8 +184,6 @@ subroutine davidson_run_slave(thread,iproc)
end if end if
call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id) call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
! print *, "done slavin'"
!call sleep(1)
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread) call end_zmq_push_socket(zmq_socket_push,thread)
@ -203,7 +202,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
character*(512) :: task character*(512) :: task
integer :: block integer :: blockb, blocke
integer :: N integer :: N
integer , allocatable :: idx(:) integer , allocatable :: idx(:)
double precision , allocatable :: vt(:,:) double precision , allocatable :: vt(:,:)
@ -218,34 +217,37 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
do do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
if(task_id == 0) exit if(task_id == 0) exit
read (task,*) block read (task,*) blockb, blocke
call davidson_process(block,N, idx, vt, st) call davidson_process(blockb, blocke, N, idx, vt, st)
! reverse ? ! reverse ?
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
call davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id) call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
end do end do
end subroutine end subroutine
subroutine davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id) subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id integer ,intent(in) :: task_id
integer ,intent(in) :: block integer ,intent(in) :: blockb, blocke
integer ,intent(in) :: N integer ,intent(in) :: N
integer ,intent(in) :: idx(N) integer ,intent(in) :: idx(N)
double precision ,intent(in) :: vt(N_states, N) double precision ,intent(in) :: vt(N_states, N)
double precision ,intent(in) :: st(N_states, N) double precision ,intent(in) :: st(N_states, N)
integer :: rc integer :: rc
rc = f77_zmq_send( zmq_socket_push, block, 4, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push block" if(rc /= 4) stop "davidson_push_results failed to push blockb"
rc = f77_zmq_send( zmq_socket_push, blocke, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push blocke"
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push N" if(rc /= 4) stop "davidson_push_results failed to push N"
@ -265,13 +267,13 @@ end subroutine
subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id) subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
integer ,intent(out) :: task_id integer ,intent(out) :: task_id
integer ,intent(out) :: block integer ,intent(out) :: blockb, blocke
integer ,intent(out) :: N integer ,intent(out) :: N
integer ,intent(out) :: idx(dav_size) integer ,intent(out) :: idx(dav_size)
double precision ,intent(out) :: vt(N_states, dav_size) double precision ,intent(out) :: vt(N_states, dav_size)
@ -279,8 +281,11 @@ subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id
integer :: rc integer :: rc
rc = f77_zmq_recv( zmq_socket_pull, block, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, blockb, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull block" if(rc /= 4) stop "davidson_push_results failed to pull blockb"
rc = f77_zmq_recv( zmq_socket_pull, blocke, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull blocke"
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull N" if(rc /= 4) stop "davidson_push_results failed to pull N"
@ -313,7 +318,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
integer :: more, task_id integer :: more, task_id
integer :: block integer :: blockb, blocke
integer :: N integer :: N
integer , allocatable :: idx(:) integer , allocatable :: idx(:)
double precision , allocatable :: vt(:,:) double precision , allocatable :: vt(:,:)
@ -331,8 +336,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
more = 1 more = 1
do while (more == 1) do while (more == 1)
call davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id) call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
call davidson_collect(block, N, idx, vt, st , v0, s0) call davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
! done(block) = .true. ! done(block) = .true.
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
deleted += 1 deleted += 1
@ -437,7 +442,6 @@ subroutine davidson_miniserver_end()
rc = f77_zmq_recv(requester, buf, 3, 0) rc = f77_zmq_recv(requester, buf, 3, 0)
rc = f77_zmq_close(requester) rc = f77_zmq_close(requester)
rc = f77_zmq_ctx_destroy(context) rc = f77_zmq_ctx_destroy(context)
! print *, "closed miniserver"
end subroutine end subroutine

14
src/Davidson/u0Hu0.irp.f
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@ -209,6 +209,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
integer :: N_st_8 integer :: N_st_8
integer, external :: align_double integer, external :: align_double
integer :: workload, blockb, blocke
!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut !!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
integer(ZMQ_PTR) :: handler integer(ZMQ_PTR) :: handler
@ -242,11 +243,22 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
dav_det = psi_det dav_det = psi_det
dav_ut = ut dav_ut = ut
workload = 0
blockb = shortcut(0,1)
blocke = blockb
call davidson_init(handler) call davidson_init(handler)
do sh=shortcut(0,1),1,-1 do sh=shortcut(0,1),1,-1
call davidson_add_task(handler, sh) workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
if(workload > 10000) then
blocke = sh
call davidson_add_task(handler, blocke, blockb)
blockb = sh-1
workload = 0
end if
enddo enddo
if(blockb) call davidson_add_task(handler, 1, blockb)
call davidson_run(handler, v_0, s_0) call davidson_run(handler, v_0, s_0)
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &