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faster implementation of the distribution_1d (in the limit of many molecule kinds and many mpi tasks). While the load of all tasks is the same in the new and old implementation, the local molecules might differ, hence some resets of tests

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svn-origin-rev: 12572
This commit is contained in:
Joost VandeVondele 2012-12-14 22:18:55 +00:00
parent 5a0fa2d370
commit e6d317468c
7 changed files with 86 additions and 54 deletions
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100
src/distribution_methods.F
View file

@ -118,13 +118,13 @@ CONTAINS
nmolecule_kind, nparticle_kind, npe, nsgf, output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: nmolecule_local, &
nparticle_local, work, &
workload, workload_old
workload_count, workload_fill
INTEGER, DIMENSION(:), POINTER :: molecule_list
LOGICAL :: found, heap_error
TYPE(cp_1d_i_p_type), ALLOCATABLE, &
DIMENSION(:) :: local_molecule
TYPE(cp_logger_type), POINTER :: logger
TYPE(heap_t) :: bin_heap
TYPE(heap_t) :: bin_heap_count, bin_heap_fill
TYPE(molecule_kind_type), POINTER :: molecule_kind
CALL timeset(routineN,handle)
@ -135,15 +135,15 @@ CONTAINS
mype = logger%para_env%mepos + 1
npe = logger%para_env%num_pe
ALLOCATE (workload(npe),STAT=istat)
ALLOCATE (workload_count(npe),STAT=istat)
IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,&
"workload",npe*int_size)
workload(:) = 0
workload_count(:) = 0
ALLOCATE (workload_old(npe),STAT=istat)
ALLOCATE (workload_fill(npe),STAT=istat)
IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,&
"workload_old",npe*int_size)
workload_old(:) = 0
workload_fill(:) = 0
nmolecule_kind = SIZE(molecule_kind_set)
@ -163,6 +163,24 @@ CONTAINS
"nparticle_local",nparticle_kind*int_size)
nparticle_local(:) = 0
nbins=npe
CALL heap_new (bin_heap_count, nbins, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error creating heap.", error=error)
CALL heap_fill (bin_heap_count,&
(/(bin,bin=1,nbins)/), workload_count , heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error initially filling the heap.", error=error)
CALL heap_new (bin_heap_fill, nbins, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error creating heap.", error=error)
CALL heap_fill (bin_heap_fill,&
(/(bin,bin=1,nbins)/), workload_fill , heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error initially filling the heap.", error=error)
DO imolecule_kind=1,nmolecule_kind
molecule_kind => molecule_kind_set(imolecule_kind)
@ -181,56 +199,34 @@ CONTAINS
! *** functions which depends on the method ***
nload = MAX(natom,nsgf)
nmolecule = SIZE(molecule_list)
! *** Save current estimated work load ***
workload_old(:) = workload(:)
! *** Get the number of local molecules of the current molecule kind ***
nbins=npe
CALL heap_new (bin_heap, nbins, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error creating heap.", error=error)
CALL heap_fill (bin_heap,&
(/(bin,bin=1,nbins)/), workload , heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error initially filling the heap.", error=error)
DO imolecule=1,nmolecule
CALL heap_get_first (bin_heap, bin, bin_price, found, heap_error)
CALL heap_get_first (bin_heap_count, bin, bin_price, found, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error getting topmost heap element.", error=error)
CALL cp_assert (found, cp_fatal_level, cp_internal_error,&
routineN, "No topmost heap element found.", error=error)
ipe = bin
CALL cp_assert (bin_price==workload(ipe), cp_fatal_level, cp_internal_error,&
CALL cp_assert (bin_price==workload_count(ipe), cp_fatal_level, cp_internal_error,&
routineN, "inconsistent heap", error=error)
workload(ipe) = workload(ipe) + nload
workload_count(ipe) = workload_count(ipe) + nload
IF (ipe == mype) THEN
nmolecule_local(imolecule_kind) = nmolecule_local(imolecule_kind) + 1
END IF
bin_price = workload(ipe)
CALL heap_reset_first (bin_heap, bin_price, heap_error)
bin_price = workload_count(ipe)
CALL heap_reset_first (bin_heap_count, bin_price, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error setting price of top heap element.", error=error)
END DO
CALL heap_release (bin_heap, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error releasing heap.", error=error)
! *** Reset work load ***
workload(:) = workload_old(:)
! *** Distribute the molecules ***
n = nmolecule_local(imolecule_kind)
IF (n > 0) THEN
@ -245,28 +241,18 @@ CONTAINS
END IF
imolecule_local = 0
nbins=npe
CALL heap_new (bin_heap, nbins, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error creating heap.", error=error)
CALL heap_fill (bin_heap,&
(/(bin,bin=1,nbins)/), workload , heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error initially filling the heap.", error=error)
DO imolecule=1,nmolecule
CALL heap_get_first (bin_heap, bin, bin_price, found, heap_error)
CALL heap_get_first (bin_heap_fill, bin, bin_price, found, heap_error)
CALL cp_assert (.NOT. heap_error, cp_fatal_level, cp_internal_error,&
routineN, "Error getting topmost heap element.", error=error)
CALL cp_assert (found, cp_fatal_level, cp_internal_error,&
routineN, "No topmost heap element found.", error=error)
ipe = bin
CALL cp_assert (bin_price==workload(ipe), cp_fatal_level, cp_internal_error,&
CALL cp_assert (bin_price==workload_fill(ipe), cp_fatal_level, cp_internal_error,&
routineN, "inconsistent heap", error=error)
workload(ipe) = workload(ipe) + nload
workload_fill(ipe) = workload_fill(ipe) + nload
IF (ipe == mype) THEN
imolecule_local = imolecule_local + 1
molecule_a = molecule_list(imolecule)
@ -279,18 +265,24 @@ CONTAINS
nparticle_local(kind_a) = nparticle_local(kind_a) + 1
END DO
END IF
bin_price = workload(ipe)
CALL heap_reset_first (bin_heap, bin_price, heap_error)
bin_price = workload_fill(ipe)
CALL heap_reset_first (bin_heap_fill, bin_price, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error setting price of top heap element.", error=error)
END DO
CALL heap_release (bin_heap, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error releasing heap.", error=error)
END DO
CALL cp_assert (ALL(workload_fill.EQ.workload_count), cp_fatal_level, cp_internal_error,&
routineN, "Inconsistent heaps encountered", error=error)
CALL heap_release (bin_heap_count, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error releasing heap.", error=error)
CALL heap_release (bin_heap_fill, heap_error)
CALL cp_assert (.NOT. heap_error, cp_warning_level, cp_internal_error,&
routineN, "Error releasing heap.", error=error)
! *** Create the local molecule structure ***
CALL distribution_1d_create(local_molecules,&
@ -437,11 +429,11 @@ CONTAINS
END IF
! *** Release work storage ***
DEALLOCATE (workload,STAT=istat)
DEALLOCATE (workload_count,STAT=istat)
IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,&
"workload")
DEALLOCATE (workload_old,STAT=istat)
DEALLOCATE (workload_fill,STAT=istat)
IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,&
"workload_old")

2
tests/Fist/regtest-12/TEST_FILES_RESET
View file

@ -208,3 +208,5 @@ water32_hbonds_3.inp
water32_hbonds_4.inp
#
Si_tersoff.inp
#
Si_tersoff.inp

4
tests/Fist/regtest-7/TEST_FILES_RESET
View file

@ -449,3 +449,7 @@ UO2-2x2x2-geo_opt-cg.inp
UO2-2x2x2-cs-geo_opt-cg.inp
#
UO2-4x4x4-fixd.inp
#
UO2-4x4x4-core-shell-debug.inp
#
UO2-4x4x4-autofit.inp

18
tests/Fist/regtest-opt/TEST_FILES_RESET
View file

@ -46,3 +46,21 @@ cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
#
mc_cs_geo_opt_lbfgs.inp
#
cell_opt_direct_lbfgs.inp
#
cell_opt_bfgs_geo_opt_lbfgs.inp
#
cell_opt_cg_2pnt_geo_opt_lbfgs.inp
#
cell_opt_lbfgs_geo_opt_lbfgs.inp
#
cs_cell_opt_direct_cg_gold.inp
#
cs_cell_opt_bfgs_geo_opt_lbfgs.inp
#
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
#
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
#
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp

12
tests/Fist/regtest/TEST_FILES_RESET
View file

@ -627,3 +627,15 @@ deca_ala_avg2.inp
water_charge_no_array_pme.inp
#
water_charge_array_pme.inp
#
multipole_ch_dip.dbg_f_real.inp
#
multipole_charge.dbg_f_real.inp
#
multipole_dip_qu.dbg_f_real.inp
#
multipole_dip_qu.dbg_f_rec.inp
#
multipole_dipole.dbg_f_real.inp
#
multipole_quadrupole.dbg_f_real.inp

2
tests/SE/regtest/TEST_FILES_RESET
View file

@ -829,3 +829,5 @@ st.inp
h2po4.inp
#
ice-scp-ewald.inp
#
ice-scp-ewald.inp

2
tests/optimize_input/regtest-1/TEST_FILES_RESET
View file

@ -3,3 +3,5 @@ driver-restart.inp
driver.inp
driver-restart.inp
driver-restart.inp
#
driver-restart.inp