LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Code Issues Releases Wiki Activity

Removed rmcc_zmq from tests

Browse Source
This commit is contained in:
Anthony Scemama 2018-06-28 10:38:57 +02:00
parent 7094bf4b15
commit 5627445e6f
4 changed files with 57 additions and 50 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
View File

@ -46,8 +46,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
done = .False. done = .False.
do while (.not.done) do while (.not.done)
n_tasks = max(1,n_tasks) ! n_tasks = max(1,n_tasks)
n_tasks = min(n_tasks,n_tasks_max) ! n_tasks = min(n_tasks,n_tasks_max)
integer, external :: get_tasks_from_taskserver integer, external :: get_tasks_from_taskserver
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
@ -61,24 +61,24 @@ subroutine run_pt2_slave(thread,iproc,energy)
read (task(k),*) subset(k), i_generator(k) read (task(k),*) subset(k), i_generator(k)
enddo enddo
! double precision :: time0, time1 double precision :: time0, time1
! call wall_time(time0) call wall_time(time0)
do k=1,n_tasks do k=1,n_tasks
pt2(:,k) = 0.d0 pt2(:,k) = 0.d0
buf%cur = 0 buf%cur = 0
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k)) call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k))
enddo enddo
! call wall_time(time1) call wall_time(time1)
!
integer, external :: tasks_done_to_taskserver integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true. done = .true.
endif endif
call push_pt2_results(zmq_socket_push, i_generator, pt2, task_id, n_tasks) call push_pt2_results(zmq_socket_push, i_generator, pt2, task_id, n_tasks)
! ! Try to adjust n_tasks around 5 second per job ! Try to adjust n_tasks around 1 second per job
! n_tasks = min(n_tasks,int( 5.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1 n_tasks = min(n_tasks,int( 1.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
n_tasks = n_tasks+1 ! n_tasks = n_tasks+1
end do end do
integer, external :: disconnect_from_taskserver integer, external :: disconnect_from_taskserver

17
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

@ -400,12 +400,13 @@ end function
&BEGIN_PROVIDER [ integer, comb_teeth ] &BEGIN_PROVIDER [ integer, comb_teeth ]
&BEGIN_PROVIDER [ integer, N_cps_max ] &BEGIN_PROVIDER [ integer, N_cps_max ]
implicit none implicit none
integer :: comb_per_cp
comb_teeth = 16 comb_teeth = 16
N_cps_max = 128 N_cps_max = 64
!comb_per_cp = 64 ! comb_per_cp = 64
gen_per_cp = (N_det_generators / N_cps_max) + 1 gen_per_cp = (N_det_generators / N_cps_max) + 1
N_cps_max += 1 ! N_cps_max += 1
!N_cps_max = N_det_generators / comb_per_cp + 1 N_cps_max = N_det_generators / gen_per_cp + 1
END_PROVIDER END_PROVIDER
@ -525,6 +526,11 @@ subroutine get_comb_val(stato, detail, cur_cp, val)
val = 0d0 val = 0d0
first = cp_first_tooth(cur_cp) first = cp_first_tooth(cur_cp)
!TODO : check
if (first == 0) then
return
endif
do j = comb_teeth, first, -1 do j = comb_teeth, first, -1
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
k = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1)) k = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
@ -590,7 +596,7 @@ end subroutine
&BEGIN_PROVIDER [ double precision, mrcc_cweight_cache, (N_det_generators) ] &BEGIN_PROVIDER [ double precision, mrcc_cweight_cache, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ] &BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
&BEGIN_PROVIDER [ double precision, comb_step ] &BEGIN_PROVIDER [ double precision, comb_step ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ] &BEGIN_PROVIDER [ integer, first_det_of_teeth, (0:comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_comb ] &BEGIN_PROVIDER [ integer, first_det_of_comb ]
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ] &BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
implicit none implicit none
@ -649,6 +655,7 @@ end subroutine
end do end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1 first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb first_det_of_teeth(1) = first_det_of_comb
first_det_of_teeth(0) = 1
if(first_det_of_teeth(1) /= first_det_of_comb) then if(first_det_of_teeth(1) /= first_det_of_comb) then

4
src/ZMQ/utils.irp.f
View File

@ -246,7 +246,7 @@ IRP_ENDIF
! stop 'Unable to set ZMQ_RCVBUF on pull socket' ! stop 'Unable to set ZMQ_RCVBUF on pull socket'
! endif ! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,nproc,4) rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,2,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket' stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif endif
@ -323,7 +323,7 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket' stop 'Unable to set ZMQ_LINGER on push socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,5,4) rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,2,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket' stop 'Unable to set ZMQ_SNDHWM on push socket'
endif endif

68
tests/bats/mrcepa0.bats
View File

@ -21,23 +21,23 @@ source $QP_ROOT/tests/bats/common.bats.sh
eq $energy -76.2379929298452 1.e-4 eq $energy -76.2379929298452 1.e-4
} }
@test "MRCC-stoch H2O cc-pVDZ" { #@test "MRCC-stoch H2O cc-pVDZ" {
INPUT=h2o.ezfio # INPUT=h2o.ezfio
EXE=mrcc_zmq # EXE=mrcc_zmq
test_exe $EXE || skip # test_exe $EXE || skip
qp_edit -c $INPUT # qp_edit -c $INPUT
ezfio set_file $INPUT # ezfio set_file $INPUT
ezfio set determinants threshold_generators 1. # ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1. # ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True # ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 # ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 # ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP # cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP # ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" # energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP # rm -rf TMP
eq $energy -76.2379929298452 1.e-4 # eq $energy -76.2379929298452 1.e-4
} #}
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
INPUT=h2o.ezfio INPUT=h2o.ezfio
@ -57,23 +57,23 @@ source $QP_ROOT/tests/bats/common.bats.sh
eq $energy -76.2379517543157 1.e-4 eq $energy -76.2379517543157 1.e-4
} }
@test "MRCC-stoch H2O cc-pVDZ" { #@test "MRCC-stoch H2O cc-pVDZ" {
INPUT=h2o.ezfio # INPUT=h2o.ezfio
EXE=mrcc_zmq # EXE=mrcc_zmq
test_exe $EXE || skip # test_exe $EXE || skip
qp_edit -c $INPUT # qp_edit -c $INPUT
ezfio set_file $INPUT # ezfio set_file $INPUT
ezfio set determinants threshold_generators 1. # ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1. # ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True # ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0 # ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3 # ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP # cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP # ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" # energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP # rm -rf TMP
eq $energy -76.2379517543157 1.e-4 # eq $energy -76.2379517543157 1.e-4
} #}
@test "MRSC2 H2O cc-pVDZ" { @test "MRSC2 H2O cc-pVDZ" {
INPUT=h2o.ezfio INPUT=h2o.ezfio