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Parallelism and static

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This commit is contained in:
Anthony Scemama 2018-10-10 10:28:05 +02:00
parent 651fabe295
commit 09c0de9054
7 changed files with 53 additions and 35 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -204,7 +204,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error)
nproc_target = min(nproc_target,nproc)
endif
call omp_set_nested(.true.)
call omp_set_nested(.false.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
!$OMP PRIVATE(i)

1
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -4,6 +4,7 @@ program selection_slave
! Helper program to compute the PT2 in distributed mode.
END_DOC
call omp_set_nested(.false.)
read_wf = .False.
distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson

21
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -16,7 +16,8 @@ END_PROVIDER
integer :: e
e = elec_num - n_core_orb * 2
pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
do i=1,N_det_generators
pt2_F(:) = 1
do i=1,min(10000,N_det_generators)
pt2_F(i) = 1 + dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))
enddo
@ -25,7 +26,7 @@ END_PROVIDER
pt2_N_teeth = 1
else
pt2_minDetInFirstTeeth = min(5, N_det_generators)
do pt2_N_teeth=100,2,-1
do pt2_N_teeth=50,2,-1
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
end do
end if
@ -127,7 +128,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, dress_N_cp ]
implicit none
integer :: N_c, N_j, U, t, i, m
double precision :: v
double precision :: v, dt
double precision, allocatable :: tilde_M(:)
logical, allocatable :: d(:)
integer, external :: dress_find_sample
@ -172,11 +173,13 @@ END_PROVIDER
U = 0
m = 1
! TODO Slow loop : to optimize
do while(N_j < N_det_generators)
!ADD_COMB
N_c += 1
dt = 0.d0
do t=0, pt2_N_teeth-1
v = pt2_u_0 + pt2_W_T * (dble(t) + pt2_u(N_c))
v = pt2_u_0 + pt2_W_T * (dt + pt2_u(N_c))
i = dress_find_sample(v, pt2_cW)
tilde_M(i) += 1d0
if(.not. d(i)) then
@ -184,6 +187,7 @@ END_PROVIDER
pt2_J_(N_j) = i
d(i) = .true.
end if
dt = dt + 1.d0
end do
!FILL_TOOTH
@ -193,7 +197,7 @@ END_PROVIDER
N_j += 1
pt2_J_(N_j) = U
d(U) = .true.
exit;
exit
end if
end do
@ -254,7 +258,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight dress_stoch_istate
provide nproc mo_bielec_integrals_in_map mo_mono_elec_integral psi_selectors pt2_F
provide nproc mo_bielec_integrals_in_map mo_mono_elec_integral psi_selectors pt2_F pt2_N_teeth dress_M_m
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
@ -350,8 +354,6 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
nproc_target = min(nproc_target,nproc)
endif
call omp_set_nested(.true.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
@ -372,7 +374,6 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
enddo
FREE dress_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
! call omp_set_nested(.false.)
TOUCH state_average_weight
deallocate(delta,delta_s2)
@ -631,7 +632,7 @@ integer function dress_find_sample(v, w)
r = N_det_generators
do while(r-l > 1)
i = (r+l) / 2
i = ishft(r+l,-1)
if(w(i) < v) then
l = i
else

5
plugins/dress_zmq/run_dress_slave.irp.f
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@ -43,6 +43,7 @@ subroutine run_dress_slave(thread,iproce,energy)
integer :: ntask_tbd, task_tbd(Nproc), i_gen_tbd(Nproc), subset_tbd(Nproc)
logical :: interesting
PROVIDE dress_dot_F psi_coef dress_stoch_istate dress_e N_int
allocate(delta_det(N_states, N_det, 0:pt2_N_teeth+1, 2))
allocate(cp(N_states, N_det, dress_N_cp, 2))
@ -71,6 +72,8 @@ subroutine run_dress_slave(thread,iproce,energy)
provide psi_energy
ending = dress_N_cp+1
ntask_tbd = 0
call omp_set_nested(.true.)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
!$OMP PRIVATE(tmp,fac,m,l,t,sum_f,n_tasks) &
@ -81,6 +84,7 @@ subroutine run_dress_slave(thread,iproce,energy)
zmq_socket_push = new_zmq_push_socket(thread)
integer, external :: connect_to_taskserver
!$OMP CRITICAL
call omp_set_nested(.false.)
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
print *, irp_here, ': Unable to connect to task server'
stop -1
@ -292,6 +296,7 @@ subroutine run_dress_slave(thread,iproce,energy)
!$OMP END CRITICAL
!$OMP END PARALLEL
call omp_set_nested(.false.)
! do i=0,dress_N_cp+1
! call omp_destroy_lock(lck_sto(i))
! end do

1
plugins/shiftedbk/shifted_bk.irp.f
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@ -8,6 +8,7 @@ program shifted_bk
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
PROVIDE psi_energy
!call diagonalize_CI()

4
plugins/shiftedbk/shifted_bk_slave.irp.f
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@ -151,10 +151,8 @@ subroutine run_w
IRP_ENDIF
if (.true.) then
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call omp_set_nested(.True.)
call run_dress_slave(0,i,dress_e0_denominator)
!$OMP END PARALLEL
endif
print *, 'PT2 done'
FREE state_average_weight

54
scripts/make_binary.sh
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@ -1,4 +1,4 @@
#!/bin/bash
#!/bin/bash -x
#
# Creates a self-contained binary distribution in the form of a tar.gz file
#
@ -22,7 +22,7 @@ if [[ -f quantum_package.rc \
&& -d ocaml \
&& -d scripts ]]
then
head -1 README.md | grep "Quantum package" > /dev/null
head -1 README.md | grep "IMPORTANT" > /dev/null
if [[ $? -ne 0 ]]
then
echo "This doesn't look like a quantum_package directory (README.md)"
@ -35,14 +35,11 @@ fi
# Build all sources
for dir in ${QP_ROOT}/{src,ocaml}
do
make -C ${dir}
if [[ $? -ne 0 ]]
then
echo "Error building ${dir}"
fi
done
#ninja
#if [[ $? -ne 0 ]]
#then
# echo "Error building ${dir}"
#fi
# Copy the files in the static directory
@ -68,10 +65,10 @@ echo "Creating root of static directory"
# ---------------------------------
rm -rf -- ${QPACKAGE_STATIC}
mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data}
mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data,install}
if [[ $? -ne 0 ]] ;
then
echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data}"
echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data,install}"
exit 1
fi
@ -97,7 +94,7 @@ fi
cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin
if [[ $? -ne 0 ]] ;
then
echo 'cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin'
cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin
exit 1
fi
@ -143,10 +140,10 @@ cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} ${QPACKAG
echo "Copying EMSL_Basis directory"
# ----------------------------
cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/
cp -r -- ${QP_ROOT}/install/emsl ${QPACKAGE_STATIC}/install
if [[ $? -ne 0 ]] ;
then
echo 'cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/'
echo 'cp -r -- ${QP_ROOT}/install/emsl ${QPACKAGE_STATIC}/'
exit 1
fi
@ -169,12 +166,27 @@ echo "Creating quantum_package.rc"
cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc
export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
export LD_LIBRARY_PATH="\${QP_ROOT}"/lib:\${LD_LIBRARY_PATH}
export LIBRARY_PATH="\${QP_ROOT}"/lib:\${LIBRARY_PATH}
export PYTHONPATH="\${QP_ROOT}"/scripts:\${PYTHONPATH}
export PATH="\${QP_ROOT}"/scripts:\${PATH}
export PATH="\${QP_ROOT}"/bin:\${PATH}
export PATH="\${QP_ROOT}"/ocaml:\${PATH}
export QP_EZFIO=\${QP_ROOT}/install/EZFIO
export QP_PYTHON=\${QP_ROOT}/scripts:\${QP_ROOT}/scripts/ezfio_interface:\${QP_ROOT}/scripts/utility:\${QP_ROOT}/scripts/module:\${QP_ROOT}/scripts/pseudo:\${QP_ROOT}/scripts/compilation:\${QP_ROOT}/install/bats:\${QP_ROOT}/install/Downloads:\${QP_ROOT}/install/eigen:\${QP_ROOT}/install/p_graphviz:\${QP_ROOT}/install/gmp:\${QP_ROOT}/install/resultsFile:\${QP_ROOT}/install/_build:\${QP_ROOT}/install/emsl:\${QP_ROOT}/install/scripts:\${QP_ROOT}/install/docopt:\${QP_ROOT}/install/irpf90:\${QP_ROOT}/install/zlib:\${QP_ROOT}/install/EZFIO
export IRPF90=\${QP_ROOT}/bin/irpf90
export NINJA=\${QP_ROOT}/bin/ninja
function qp_prepend_export () {
eval "value_1="\\\${\$1}""
if [[ -z \$value_1 ]] ; then
echo "\${2}:"
else
echo "\${2}:\${value_1}"
fi
}
export PYTHONPATH=\$(qp_prepend_export "PYTHONPATH" "\${QP_EZFIO}/Python":"\${QP_PYTHON}")
export PATH=\$(qp_prepend_export "PATH" "\${QP_PYTHON}":"\${QP_ROOT}"/bin:"\${QP_ROOT}"/ocaml)
export LD_LIBRARY_PATH=\$(qp_prepend_export "LD_LIBRARY_PATH" "\${QP_ROOT}"/lib:"\${QP_ROOT}"/extra_lib:"\${QP_ROOT}"/lib64)
export LIBRARY_PATH=\$(qp_prepend_export "LIBRARY_PATH" "\${QP_ROOT}"/lib:"\${QP_ROOT}"/extra_lib:"\${QP_ROOT}"/lib64)
export C_INCLUDE_PATH=\$(qp_prepend_export "C_INCLUDE_PATH" "\${QP_ROOT}"/include)
# export QP_NIC=ib0
EOF
#exit 0