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Merge pull request #1023 from jeffhammond/disable_ccsd_trpdrv_nb
remove obsolete and incorrect versions of TRPDRV
This commit is contained in:
Edoardo Aprà
GitHub
commit
f267e1bd7f
6 changed files with 2 additions and 1461 deletions
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@ -28,7 +28,6 @@ endif
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ccsd_idx34.o \
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ccsd_tengy.o \
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ccsd_trpdrv.o \
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ccsd_trpdrv_nb.o \
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ccsd_trpdrv_omp.o \
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ccsd_trpdrv_omp_mixprec.o \
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moints_trp.o \
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@ -76,7 +75,6 @@ endif
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ccsd_pdiis.F \
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ccsd_sortmo.F \
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ccsd_trpdrv.F \
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ccsd_trpdrv_nb.F \
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ccsd_trpdrv_omp.F \
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ccsd_trpdrv_omp_mixprec.F \
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moints_trp.F \
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@ -94,17 +92,11 @@ endif
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aoccsd2.F \
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ccsd_fsig1.F \
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ccsd_fsig2.F \
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ccsd_trpdrv_bgp2.F \
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ccsd_trpdrv_offload.F \
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ccsd_trpdrv_openacc.F \
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ccsd_trpdrv_openmp_imax.F \
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moints_trp.F
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ifeq ($(TARGET),BGP)
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OBJ_OPTIMIZE += ccsd_trpdrv_bgp2.o ccsd_tengy_bgp2.o ccsd_tengy_bgp.o
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LIB_DEFINES += -DBGP
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endif
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ifdef USE_MIC_TRPDRV
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OBJ_OPTIMIZE += ccsd_trpdrv_offload.o
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LIB_DEFINES += -DUSE_MIC_TRPDRV
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@ -17,8 +17,8 @@ c
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Double Precision RefEner, Convi, Tol2E
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Character*(*) CC_Theory
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Integer RTDB, geom
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logical oconverged, occd, use_trpdrv_nb
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logical use_trpdrv_omp, use_trpdrv_bgp2
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logical oconverged, occd
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logical use_trpdrv_omp
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logical use_trpdrv_omp_mp
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logical use_trpdrv_openmp_imax
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logical use_trpdrv_openacc
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@ -717,9 +717,6 @@ C
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!
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! Determine if OpenMP, etc. should be used in (T) code
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!
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if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_nb', mt_log, 1,
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1 use_trpdrv_nb))
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2 use_trpdrv_nb=.false.
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if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_omp', mt_log, 1,
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1 use_trpdrv_omp))
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2 use_trpdrv_omp=.false.
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@ -735,9 +732,6 @@ C
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if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_offload', mt_log, 1,
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1 use_trpdrv_offload))
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2 use_trpdrv_offload=.false.
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if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_bgp2', mt_log, 1,
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1 use_trpdrv_bgp2))
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2 use_trpdrv_bgp2=.false.
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!
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mem_avail = ma_inquire_avail(MT_DBL)
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if(iam.eq.0.and.oprint)write(luout,*)'memory',mem_avail
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@ -1057,29 +1051,6 @@ c
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#else
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call errquit('aoccsd: trpdrv_omp_mixprec disabled ',0,0)
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#endif
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c
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elseif (use_trpdrv_nb) then
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c
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if (iam.eq.0.and.oprint) then
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write(luout,1847) nvpass
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call util_flush(luout)
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endif
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1847 format(' commencing triples evaluation - non-blocking',i8)
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call ccsd_trpdrv_nb(dbl_mb(k_t1),
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#ifdef USE_F90_ALLOCATABLE
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$ f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
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#else
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$ dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
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$ dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
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#endif
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$ eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
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$ empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
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$ dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
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$ dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
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$ dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
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$ dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
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$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
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$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
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c
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#ifdef USE_MIC_TRPDRV
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elseif (use_trpdrv_offload) then
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@ -1105,31 +1076,6 @@ c
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$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
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$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
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c
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#endif
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#ifdef BGP
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elseif (use_trpdrv_bgp2) then
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c
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if (iam.eq.0.and.oprint) then
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write(luout,1849)nvpass
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call util_flush(luout)
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endif
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1849 format(' commencing triples evaluation - Blue Gene v2',i8)
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call ccsd_trpdrv_bgp2(dbl_mb(k_t1),
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#ifdef USE_F90_ALLOCATABLE
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$ f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
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#else
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$ dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
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$ dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
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#endif
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$ eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
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$ empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
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$ dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
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$ dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
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$ dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
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$ dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
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$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
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$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
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c
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#endif
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else
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c
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@ -1,70 +0,0 @@
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!
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! Argonne Leadership Computing Facility
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! BlueGene/P version
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! Written by Vitali Morozov <morozov@anl.gov>
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! Updated 20091022
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! -O5 -qipa=noinline -qsmp=omp
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!
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! modified from the original (use of einv)
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!
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subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
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1 dintc,dintx,t1v,einv,
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2 emp4,emp5,nvir)
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implicit none
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integer nvir,b,c
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double precision emp4,emp5,denom
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double precision two,three,four
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double precision f1n(nvir,nvir),f1t(nvir,nvir)
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double precision f2n(nvir,nvir),f2t(nvir,nvir)
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double precision f3n(nvir,nvir),f3t(nvir,nvir)
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double precision f4n(nvir,nvir),f4t(nvir,nvir)
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double precision dintc(nvir),dintx(nvir),t1v(nvir)
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double precision einv(nvir,nvir)
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double precision e1, e2, e3, e4
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double precision t0, t1, t2, t3, t4, t5, t6, t7, t8, t9
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double precision z0, z1, z3, z5, z9, s0
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c
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!$omp parallel do
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!$omp& private(b,c,e1,e2,e3,e4,z0,z1,z3,z5,z9,s0,
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!$omp& t0,t1,t2,t3,t4,t5,t6,t7,t8,t9)
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!$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t,dintx,dintc,t1v,einv)
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!$omp& reduction(+:emp5,emp4) schedule(static)
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do b = 1, nvir
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do c = 1, nvir
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s0 = einv(c,b)
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e1 = f1n(c,b) + f4n(c,b) - 2d0*( f2n(c,b) + f3n(c,b) )
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e2 = e1 + 3d0*f1n(c,b)
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e3 = f1t(c,b) -2d0 * f2t(c,b)
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e4 = e3 + f2n(c,b) - 2d0*( f3t(c,b) + f4n(c,b) + f1n(c,b)
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1 - 2d0*( f3n(c,b) + f4t(c,b) ) )
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emp5 = emp5 + ( t1v(c)*( e1*dintc(b) + e4*dintx(b) )
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1 + t1v(b)*( e2*dintx(c) + e3*dintc(c) ) ) * s0
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t1 = f1t(c,b) + f3n(c,b)
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t2 = f1n(c,b) + f2t(c,b) + f4n(c,b)
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t9 = f1t(c,b) + f4t(c,b)
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t0 = f2t(c,b) + f3t(c,b)
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t3 = t9 - 2d0*t0
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t4 = t1 + f2n(c,b)
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t5 = 2d0*t9 - t0
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t6 = f3n(c,b) + 2d0*f4t(c,b)
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t7 = f3n(c,b) * f4t(c,b)
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t8 = t1*t3 - f1n(c,b)*t5 +3d0*( f1n(c,b)*f1n(c,b) + t7 )
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z0 = f2t(b,c) + f3t(b,c)
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z9 = f1t(b,c) + f4t(b,c)
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z1 = f1t(b,c) + f3n(b,c)
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z3 = z9 - 2d0*z0
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z5 = 2d0*z9 - z0
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emp4 = emp4 + ( t8 + t2*z3 - t4*z5
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1 + 3d0*( t6*f1n(b,c) + f2t(c,b)*f2n(b,c) ) ) * s0
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enddo
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enddo
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c
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return
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end
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@ -1,200 +0,0 @@
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c!
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c! 1) eorb_m( 0 ) => eorb( ncor + nocc ), allos to have 1 pointer instead of 3
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c! 2) #include "ccsdps.fh" is unnecessary
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c! 3) constants to variables is bad
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c! 4) remove if (occsdps) for a moment
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c!
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c! Original 60794725
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c! Computed 42410408, intrinsics for d0-d9
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subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
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1 dintc,dintx,t1v,eorb_r,eaijk,emp4,emp5,nvir)
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implicit none
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integer ncor,nocc,nvir
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integer b,c
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double precision eaijk,emp4,emp5,denom
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double precision f1n(nvir,nvir),f1t(nvir,nvir)
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double precision f2n(nvir,nvir),f2t(nvir,nvir)
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double precision f3n(nvir,nvir),f3t(nvir,nvir)
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double precision f4n(nvir,nvir),f4t(nvir,nvir)
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double precision dintc(nvir),dintx(nvir),t1v(nvir),eorb_r(*)
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complex(8), parameter :: two = (2d0,2d0), three = (3d0,3d0)
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complex(8) af1t,af1n,af2t,af2n,af3t,af3n,af4t,af4n,
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1 adix,adiv,at1v,axmp,adic,b1,b2,b3,b4,b5,b6,b0,b9
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complex(8) c0,c1,c2,c3,c4,c5,c6,c7,c8,c9,ca,
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1 bf1t,bf2t,bf3t,bf4t,bf1n,bf2n,bf3n
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complex(8) d0,d1,d2,d3,d4,d5,d6,d7,d8,d9,da,
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1 cf1t,cf2t,cf3t,cf4t,cf1n,cf2n,cf3n,cf4n
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complex(8) e0,e1,e3,e5,e9,ef1t,ef2t,ef3t,ef4t,ef1n,ef2n,ef3n,
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1 bxmp,bdiv
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real(8) f0,f1
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real(8) ediv(nvir,nvir)
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c! ediv is symmetric => ediv( b,c ) = ediv( c,b )
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do b = 1, nvir
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do c = b, nvir
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ediv( c,b ) = 1d0 / ( eaijk - eorb_r( b ) - eorb_r( c ) )
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ediv( b,c ) = ediv( c,b )
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enddo
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enddo
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axmp = ( emp5,0d0 )
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do b = 1, nvir
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do c = 1, nvir, 2
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af1n = LOADFP( f1n( c,b ) )
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af1t = LOADFP( f1t( c,b ) )
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af2n = LOADFP( f2n( c,b ) )
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af2t = LOADFP( f2t( c,b ) )
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af3n = LOADFP( f3n( c,b ) )
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af3t = LOADFP( f3t( c,b ) )
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af4n = LOADFP( f4n( c,b ) )
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af4t = LOADFP( f4t( c,b ) )
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at1v = LOADFP( t1v( c ) )
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adic = LOADFP( dintc( c ) )
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adix = LOADFP( dintx( c ) )
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adiv = LOADFP( ediv( c,b ) )
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b5 = FPADD( af1n, af4n )
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b5 = FPNMSUB( b5, two, af3n )
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b1 = FPNMSUB( b5, two, af2n )
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b2 = FPMADD( b1,three,af1n )
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b3 = FPNMSUB( af1t, two, af2t )
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b4 = FPADD( b3, af2n )
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b6 = FPNMSUB( b5, two, af4t )
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b4 = FPNMSUB( b4, two, af3t )
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b4 = FPNMSUB( b4, two, b6 )
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b4 = FXPMUL( b4, dintx(b) )
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b4 = FXCPMADD( b4, b1, dintc(b) )
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b4 = FPMUL( b4, at1v )
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b3 = FPMUL( b3, adic )
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b3 = FPMADD( b3, b2, adix )
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b3 = FXCPMADD( b4, b3, t1v(b) )
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axmp = FPMADD( axmp, b3, adiv )
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enddo
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enddo
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emp5 = DBLE( axmp ) + IMAG( axmp )
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bxmp = ( 0d0,0d0 )
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do b = 1, nvir, 2
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do c = 1, nvir, 2
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af1t = LOADFP( f1t( c,b ) )
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af2t = LOADFP( f2t( c,b ) )
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af3t = LOADFP( f3t( c,b ) )
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af4t = LOADFP( f4t( c,b ) )
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af1n = LOADFP( f1n( c,b ) )
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af2n = LOADFP( f2n( c,b ) )
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af3n = LOADFP( f3n( c,b ) )
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af4n = LOADFP( f4n( c,b ) )
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adiv = LOADFP( ediv( c,b ) )
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c1 = FPADD( af1t, af3n )
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c2 = FPADD( af1n, af2t )
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c2 = FPADD( c2, af4n )
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c9 = FPADD( af1t, af4t )
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c0 = FPADD( af2t, af3t )
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c3 = FPNMSUB( c9, two, c0 )
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c4 = FPADD( c1, af2n )
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c5 = FPMSUB( c0, two, c9 )
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c6 = FPMADD( af3n, two, af4t )
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c7 = FPMUL( af3n, af4t )
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c8 = FPMUL( c1, c3 )
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ca = FPMADD( c7, af1n, af1n )
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c8 = FPNMSUB( c8, c5, af1n )
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c8 = FPMADD( c8, three, ca )
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bf1t = LOADFP( f1t( b,c ) )
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bf2t = LOADFP( f2t( b,c ) )
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bf3t = LOADFP( f3t( b,c ) )
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bf4t = LOADFP( f4t( b,c ) )
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bf1n = LOADFP( f1n( b,c ) )
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bf2n = LOADFP( f2n( b,c ) )
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bf3n = LOADFP( f3n( b,c ) )
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b0 = FPADD( bf2t, bf3t )
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b9 = FPADD( bf1t, bf4t )
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b1 = FPADD( bf1t, bf3n )
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b3 = FPNMSUB( b9, two, b0 )
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b5 = FPMSUB( b0, two, b9 )
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cf1t = LOADFP( f1t( c,b+1 ) )
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cf2t = LOADFP( f2t( c,b+1 ) )
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cf3t = LOADFP( f3t( c,b+1 ) )
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cf4t = LOADFP( f4t( c,b+1 ) )
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cf1n = LOADFP( f1n( c,b+1 ) )
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cf2n = LOADFP( f2n( c,b+1 ) )
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cf3n = LOADFP( f3n( c,b+1 ) )
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cf4n = LOADFP( f4n( c,b+1 ) )
|
||||
bdiv = LOADFP( ediv( c,b+1 ) )
|
||||
|
||||
d1 = FPADD( cf1t, cf3n )
|
||||
d2 = FPADD( cf1n, cf2t )
|
||||
d2 = FPADD( d2, cf4n )
|
||||
d9 = FPADD( cf1t, cf4t )
|
||||
d0 = FPADD( cf2t, cf3t )
|
||||
d3 = FPNMSUB( d9, two, d0 )
|
||||
d4 = FPADD( d1, cf2n )
|
||||
d5 = FPMSUB( d0, two, d9 )
|
||||
d6 = FPMADD( cf3n, two, cf4t )
|
||||
!d7 = FPMUL( cf3n, cf4t )
|
||||
!d8 = FPMUL( d1, d3 )
|
||||
!da = FPMADD( d7, cf1n, cf1n )
|
||||
!d8 = FPNMSUB( d8, d5, cf1n )
|
||||
!d8 = FPMADD( d8, three, da )
|
||||
d5 = FPNMSUB( d5, three, cf1n )
|
||||
d7 = FPMUL( d1, d3 )
|
||||
d8 = FPNMSUB( d7, d5, cf1n )
|
||||
|
||||
ef1t = LOADFP( f1t( b,c+1 ) )
|
||||
ef2t = LOADFP( f2t( b,c+1 ) )
|
||||
ef3t = LOADFP( f3t( b,c+1 ) )
|
||||
ef4t = LOADFP( f4t( b,c+1 ) )
|
||||
ef1n = LOADFP( f1n( b,c+1 ) )
|
||||
ef2n = LOADFP( f2n( b,c+1 ) )
|
||||
ef3n = LOADFP( f3n( b,c+1 ) )
|
||||
|
||||
e0 = FPADD( ef2t, ef3t )
|
||||
e9 = FPADD( ef1t, ef4t )
|
||||
e1 = FPADD( ef1t, ef3n )
|
||||
e3 = FPNMSUB( e9, two, e0 )
|
||||
e5 = FPMSUB( e0, two, e9 )
|
||||
|
||||
f0 = IMAG( b3 )
|
||||
b3 = ( DBLE(b3),DBLE(e3) )
|
||||
e3 = ( f0,IMAG(e3) )
|
||||
f0 = IMAG( b5 )
|
||||
b5 = ( DBLE(b5),DBLE(e5) )
|
||||
e5 = ( f0,IMAG(e5) )
|
||||
f0 = IMAG( bf1n )
|
||||
bf1n = ( DBLE(bf1n),DBLE(ef1n) )
|
||||
ef1n = ( f0,IMAG(ef1n) )
|
||||
f0 = IMAG( bf2n )
|
||||
bf2n = ( DBLE(bf2n),DBLE(ef2n) )
|
||||
ef2n = ( f0,IMAG(ef2n) )
|
||||
|
||||
c8 = FPMADD( c8, c2, b3 )
|
||||
c6 = FPMUL( c6, bf1n )
|
||||
c8 = FPNMSUB( c8, c4, b5 )
|
||||
c6 = FPMADD( c6, af2t, bf2n )
|
||||
c8 = FPMADD( c8, three, c6 )
|
||||
bxmp = FPMADD( bxmp, c8, adiv )
|
||||
|
||||
d8 = FPMADD( d8, d2, e3 )
|
||||
d6 = FPMUL( d6, ef1n )
|
||||
d8 = FPNMSUB( d8, d4, e5 )
|
||||
d6 = FPMADD( d6, cf2t, ef2n )
|
||||
d6 = FPMADD( d6, cf3n, cf4t )
|
||||
d8 = FPMADD( d8, three, d6 )
|
||||
bxmp = FPMADD( bxmp, d8, bdiv )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
emp4 = emp4 + DBLE( bxmp ) + IMAG( bxmp )
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
c $Id$
|
||||
|
|
@ -1,478 +0,0 @@
|
|||
subroutine ccsd_trpdrv_bgp2(t1,
|
||||
& f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
|
||||
& g_objo,g_objv,g_coul,g_exch,
|
||||
& ncor,nocc,nvir,iprt,emp4,emp5,
|
||||
& oseg_lo,oseg_hi,
|
||||
$ kchunk, Tij, Tkj, Tia, Tka, Xia, Xka, Jia, Jka, Kia, Kka,
|
||||
$ Jij, Jkj, Kij, Kkj, Dja, Djka, Djia)
|
||||
C $Id$
|
||||
implicit none
|
||||
c
|
||||
#include "global.fh"
|
||||
#include "ccsd_len.fh"
|
||||
#include "ccsdps.fh"
|
||||
c
|
||||
double precision t1(*),
|
||||
& f1n(*),f1t(*),f2n(*),
|
||||
& f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
|
||||
& emp4,emp5
|
||||
double precision Tij(*), Tkj(*), Tia(*), Tka(*), Xia(*), Xka(*),
|
||||
$ Jia(*), Jka(*), Kia(*), Kka(*),
|
||||
$ Jij(*), Jkj(*), Kij(*), Kkj(*), Dja(*), Djka(*), Djia(*)
|
||||
|
||||
integer g_objo,g_objv,ncor,nocc,nvir,iprt,g_coul,
|
||||
& g_exch,oseg_lo,oseg_hi
|
||||
c
|
||||
double precision eaijk
|
||||
integer a,b,c,i,j,k,akold,av,inode,len,next,nxtask
|
||||
external nxtask
|
||||
C
|
||||
Integer Nodes, IAm
|
||||
c
|
||||
integer klo, khi, start, end
|
||||
integer kchunk
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
integer tt
|
||||
double precision tt0,tt1,trp_time(26)
|
||||
#endif
|
||||
c
|
||||
double precision zip
|
||||
data zip/0.0d00/
|
||||
c
|
||||
c apr call ga_print(g_coul)
|
||||
c apr call ga_print(g_exch)
|
||||
Nodes = GA_NNodes()
|
||||
IAm = GA_NodeID()
|
||||
C
|
||||
call ga_sync()
|
||||
if (occsdps) then
|
||||
call pstat_on(ps_trpdrv)
|
||||
else
|
||||
call qenter('trpdrv',0)
|
||||
endif
|
||||
inode=-1
|
||||
next=nxtask(nodes, 1)
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
do tt = 1, 26
|
||||
trp_time(tt) = 0.0d0
|
||||
enddo
|
||||
#endif
|
||||
c
|
||||
do klo = 1, nocc, kchunk
|
||||
akold=0
|
||||
khi = min(nocc, klo+kchunk-1)
|
||||
do a=oseg_lo,oseg_hi
|
||||
av=a-ncor-nocc
|
||||
do j=1,nocc
|
||||
inode=inode+1
|
||||
if (inode.eq.next)then
|
||||
c
|
||||
c Get Dja = Dci,ja for given j, a, all ci
|
||||
c
|
||||
start = 1 + (j-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Dja,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(1) = trp_time(1) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tkj = T(b,c,k,j) for given j, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (klo-1)*lnvv + 1
|
||||
len = (khi-klo+1)*lnvv
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Tkj,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(2) = trp_time(2) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jkj = J(c,l,k,j) for given j, klo<=k<=khi, all cl
|
||||
c
|
||||
start = lnovv + (klo-1)*lnov + 1
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Jkj,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(3) = trp_time(3) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kkj = K(c,l,k,j) for given j, klo<=k<=khi, all cl
|
||||
c
|
||||
start = lnovv + lnoov + (klo-1)*lnov + 1
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Kkj,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(4) = trp_time(4) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
if (akold .ne. a) then
|
||||
akold = a
|
||||
c
|
||||
c Get Jka = J(b,c,k,a) for given a, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + klo
|
||||
len = (khi-klo+1)
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_coul,1,lnvv,start,end,Jka,lnvv)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(5) = trp_time(5) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kka = K(b,c,k,a) for given a, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + klo
|
||||
len = (khi-klo+1)
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_exch,1,lnvv,start,end,Kka,lnvv)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(6) = trp_time(6) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tka = Tbl,ka for given a, klo<=k<=khi, all bl
|
||||
c
|
||||
start = 1 + lnoov + (klo-1)*lnov
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Tka,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(7) = trp_time(7) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Xka = Tal,kb for given a, klo<=k<=khi, all bl
|
||||
c
|
||||
start = 1 + lnoov + lnoov + (klo-1)*lnov
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Xka,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(8) = trp_time(8) + (tt1-tt0)
|
||||
#endif
|
||||
endif
|
||||
c
|
||||
c Get Djka = Dcj,ka for given j, a, klo<=k<=khi, all c
|
||||
c
|
||||
do k = klo, khi
|
||||
start = 1 + (j-1)*nvir + (k-1)*lnov
|
||||
len = nvir
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,
|
||||
$ Djka(1+(k-klo)*nvir),len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(9) = trp_time(9) + (tt1-tt0)
|
||||
#endif
|
||||
enddo
|
||||
c
|
||||
do i=1,nocc
|
||||
c
|
||||
c Get Tij = T(b,c,i,j) for given j, i, all bc
|
||||
c
|
||||
start = (i-1)*lnvv + 1
|
||||
len = lnvv
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Tij,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(10) = trp_time(10) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jij = J(c,l,i,j) for given j, i, all cl
|
||||
c
|
||||
start = lnovv + (i-1)*lnov + 1
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Jij,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(11) = trp_time(11) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kij = K(c,l,i,j) for given j, i, all cl
|
||||
c
|
||||
start = lnovv + lnoov + (i-1)*lnov + 1
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objo,start,end,j,j,Kij,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(12) = trp_time(12) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jia = J(b,c,i,a) for given a, i, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + i
|
||||
len = 1
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_coul,1,lnvv,start,end,Jia,lnvv)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(13) = trp_time(13) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kia = K(b,c,i,a) for given a, i, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + i
|
||||
len = 1
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_exch,1,lnvv,start,end,Kia,lnvv)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(14) = trp_time(14) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Dia = Dcj,ia for given j, i, a, all c
|
||||
c
|
||||
start = 1 + (j-1)*nvir + (i-1)*lnov
|
||||
len = nvir
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Djia,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(15) = trp_time(15) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tia = Tbl,ia for given a, i, all bl
|
||||
c
|
||||
start = 1 + lnoov + (i-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Tia,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(16) = trp_time(16) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Xia = Tal,ib for given a, i, all bl
|
||||
c
|
||||
start = 1 + lnoov + lnoov + (i-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_get(g_objv,start,end,av,av,Xia,len)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(17) = trp_time(17) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
do k=klo,min(khi,i)
|
||||
call dfill(lnvv,zip,f1n,1)
|
||||
call dfill(lnvv,zip,f1t,1)
|
||||
call dfill(lnvv,zip,f2n,1)
|
||||
call dfill(lnvv,zip,f2t,1)
|
||||
call dfill(lnvv,zip,f3n,1)
|
||||
call dfill(lnvv,zip,f3t,1)
|
||||
call dfill(lnvv,zip,f4n,1)
|
||||
call dfill(lnvv,zip,f4t,1)
|
||||
c
|
||||
c sum(d) (Jia, Kia)bd * Tkj,cd -> Fbc
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_dovvv(Jia, Kia,
|
||||
$ Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
|
||||
$ nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(18) = trp_time(18) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c sum(d) (Jka, Kka)bd * Tij,cd -> Fbc
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_dovvv(Jka(1+(k-klo)*lnvv),
|
||||
$ Kka(1+(k-klo)*lnvv),
|
||||
$ Tij,f1t,f2t,f3t,f4t,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(19) = trp_time(19) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c sum(l) (Jij, Kij)cl * Tkl,ab -> Fbc
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_doooo(Jkj(1+(k-klo)*lnov),
|
||||
$ Kkj(1+(k-klo)*lnov),
|
||||
$ Tia,Xia,
|
||||
$ f1n,f2n,
|
||||
$ f3n,f4n,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(20) = trp_time(20) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c sum(l) (Jkj, Kkj)cl * Tli,ba -> Fbc
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_doooo(Jij, Kij,
|
||||
$ Tka(1+(k-klo)*lnov),Xka(1+(k-klo)*lnov),
|
||||
$ f1t,f2t,
|
||||
$ f3t,f4t,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(21) = trp_time(21) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c if (iprt.gt.50)then
|
||||
c call prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
|
||||
c $ f4t, nvir)
|
||||
c end if
|
||||
c
|
||||
eaijk=eorb(ncor+i)+eorb(ncor+j)+eorb(ncor+k)
|
||||
$ -eorb(a)
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,
|
||||
$ f3n,f3t,f4n,f4t,
|
||||
$ Dja(1+(i-1)*nvir),
|
||||
$ Djia,
|
||||
$ t1((k-1)*nvir+1),
|
||||
$ eorb(nocc+ncor+1),
|
||||
$ eaijk,emp4,emp5,
|
||||
$ ncor,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(22) = trp_time(22) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
if (i.ne.k)then
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_tengy_bgp2(f1t,f1n,f2t,f2n,
|
||||
$ f3t,f3n,f4t,f4n,
|
||||
$ Dja(1+(k-1)*nvir),
|
||||
$ Djka(1+(k-klo)*nvir),
|
||||
$ t1((i-1)*nvir+1),
|
||||
$ eorb(nocc+ncor+1),
|
||||
$ eaijk,emp4,emp5,
|
||||
$ ncor,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(23) = trp_time(23) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
if (iprt.gt.50)then
|
||||
write(6,1234)iam,a,j,emp4,emp5
|
||||
1234 format(' iam aijk',3i5,2e15.5)
|
||||
end if
|
||||
next=nxtask(nodes, 1)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
c
|
||||
do tt = 1, 17
|
||||
!write(6,97) IAm,tt,trp_time(tt)
|
||||
trp_time(24) = trp_time(24) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
97 format('node ',i5,': ga_get timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
do tt = 18, 21
|
||||
!write(6,98) IAm,tt,trp_time(tt)
|
||||
trp_time(25) = trp_time(25) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
98 format('node ',i5,': dgemm timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
do tt = 22, 23
|
||||
!write(6,99) IAm,tt,trp_time(tt)
|
||||
trp_time(26) = trp_time(26) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
99 format('node ',i5,': tengy timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
call ga_sync()
|
||||
if (IAm.eq.0) write(6,87)
|
||||
87 format(2x,'node',6x,'ga_get',9x,'dgemm',10x,'tengy')
|
||||
call ga_sync()
|
||||
write(6,88) IAm,trp_time(24),trp_time(25),trp_time(26)
|
||||
88 format(i7,3e15.5)
|
||||
c
|
||||
#endif
|
||||
c
|
||||
next=nxtask(-nodes, 1)
|
||||
call ga_sync()
|
||||
if (occsdps) then
|
||||
call pstat_off(ps_trpdrv)
|
||||
else
|
||||
call qexit('trpdrv',0)
|
||||
endif
|
||||
c
|
||||
end
|
||||
|
|
@ -1,649 +0,0 @@
|
|||
subroutine ccsd_trpdrv_nb(t1,
|
||||
& f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
|
||||
& g_objo,g_objv,g_coul,g_exch,
|
||||
& ncor,nocc,nvir,iprt,emp4,emp5,
|
||||
& oseg_lo,oseg_hi,
|
||||
$ kchunk, Tij, Tkj, Tia, Tka, Xia, Xka, Jia, Jka, Kia, Kka,
|
||||
$ Jij, Jkj, Kij, Kkj, Dja, Djka, Djia)
|
||||
c
|
||||
C $Id$
|
||||
c
|
||||
c CCSD(T) non-blocking modifications written by
|
||||
c Jeff Hammond, Argonne Leadership Computing Facility
|
||||
c Fall 2009
|
||||
c
|
||||
implicit none
|
||||
c
|
||||
#include "global.fh"
|
||||
#include "ccsd_len.fh"
|
||||
#include "ccsdps.fh"
|
||||
c
|
||||
double precision t1(*),
|
||||
& f1n(*),f1t(*),f2n(*),
|
||||
& f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
|
||||
& emp4,emp5
|
||||
double precision Tij(*), Tkj(*), Tia(*), Tka(*), Xia(*), Xka(*),
|
||||
$ Jia(*), Jka(*), Kia(*), Kka(*),
|
||||
$ Jij(*), Jkj(*), Kij(*), Kkj(*), Dja(*), Djka(*), Djia(*)
|
||||
|
||||
integer g_objo,g_objv,ncor,nocc,nvir,iprt,g_coul,
|
||||
& g_exch,oseg_lo,oseg_hi
|
||||
c
|
||||
double precision eaijk
|
||||
integer a,i,j,k,akold,av,inode,len,ad3,next
|
||||
integer nxtask
|
||||
external nxtask
|
||||
c
|
||||
Integer Nodes, IAm
|
||||
c
|
||||
integer klo, khi, start, end
|
||||
integer kchunk
|
||||
c
|
||||
c==================================================
|
||||
c
|
||||
c NON-BLOCKING stuff
|
||||
c
|
||||
c==================================================
|
||||
c
|
||||
c Dependencies (global array, local array, handle):
|
||||
c
|
||||
c g_objv, Dja, nbh_objv1
|
||||
c g_objv, Tka, nbh_objv2
|
||||
c g_objv, Xka, nbh_objv3
|
||||
c g_objv, Djka(1+(k-klo)*nvir), nbh_objv4(k)
|
||||
c g_objv, Djia, nbh_objv5
|
||||
c g_objv, Tia, nbh_objv6
|
||||
c g_objv, Xia, nbh_objv7
|
||||
c g_objo, Tkj, nbh_objo1
|
||||
c g_objo, Jkj, nbh_objo2
|
||||
c g_objo, Kkj, nbh_objo3
|
||||
c g_objo, Tij, nbh_objo4
|
||||
c g_objo, Jij, nbh_objo5
|
||||
c g_objo, Kij, nbh_objo6
|
||||
c g_exch, Kka, nbh_exch1
|
||||
c g_exch, Kia, nbh_exch2
|
||||
c g_coul, Jka, nbh_coul1
|
||||
c g_coul, Jia, nbh_coul2
|
||||
c
|
||||
c non-blocking handles
|
||||
c
|
||||
integer nbh_objv1,nbh_objv2,nbh_objv3
|
||||
integer nbh_objv5,nbh_objv6,nbh_objv7
|
||||
integer nbh_objv4(nocc)
|
||||
c
|
||||
integer nbh_objo1,nbh_objo2,nbh_objo3
|
||||
integer nbh_objo4,nbh_objo5,nbh_objo6
|
||||
c
|
||||
integer nbh_exch1,nbh_exch2,nbh_coul1,nbh_coul2
|
||||
c
|
||||
logical need_ccsd_dovvv1
|
||||
logical need_ccsd_dovvv2
|
||||
logical need_ccsd_doooo1
|
||||
logical need_ccsd_doooo2
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
integer tt
|
||||
double precision tt0,tt1,trp_time(26)
|
||||
#endif
|
||||
c
|
||||
c==================================================
|
||||
c
|
||||
double precision zip
|
||||
data zip/0.0d00/
|
||||
c
|
||||
Nodes = GA_NNodes()
|
||||
IAm = GA_NodeID()
|
||||
c
|
||||
call ga_sync()
|
||||
c
|
||||
if (occsdps) then
|
||||
call pstat_on(ps_trpdrv)
|
||||
else
|
||||
call qenter('trpdrv',0)
|
||||
endif
|
||||
inode=-1
|
||||
next=nxtask(nodes, 1)
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
do tt = 1, 26
|
||||
trp_time(tt) = 0.0d0
|
||||
enddo
|
||||
#endif
|
||||
c
|
||||
do klo = 1, nocc, kchunk
|
||||
akold=0
|
||||
khi = min(nocc, klo+kchunk-1)
|
||||
do a=oseg_lo,oseg_hi
|
||||
av=a-ncor-nocc
|
||||
do j=1,nocc
|
||||
inode=inode+1
|
||||
if (inode.eq.next)then
|
||||
c
|
||||
c Get Dja = Dci,ja for given j, a, all ci
|
||||
c
|
||||
start = 1 + (j-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Dja,len,
|
||||
1 nbh_objv1)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(1) = trp_time(1) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tkj = T(b,c,k,j) for given j, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (klo-1)*lnvv + 1
|
||||
len = (khi-klo+1)*lnvv
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Tkj,len,
|
||||
1 nbh_objo1)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(2) = trp_time(2) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jkj = J(c,l,k,j) for given j, klo<=k<=khi, all cl
|
||||
c
|
||||
start = lnovv + (klo-1)*lnov + 1
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Jkj,len,
|
||||
1 nbh_objo2)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(3) = trp_time(3) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kkj = K(c,l,k,j) for given j, klo<=k<=khi, all cl
|
||||
c
|
||||
start = lnovv + lnoov + (klo-1)*lnov + 1
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Kkj,len,
|
||||
1 nbh_objo3)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(4) = trp_time(4) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
if (akold .ne. a) then
|
||||
akold = a
|
||||
c
|
||||
c Get Jka = J(b,c,k,a) for given a, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + klo
|
||||
len = (khi-klo+1)
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_coul,1,lnvv,start,end,Jka,lnvv,
|
||||
1 nbh_coul1)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(5) = trp_time(5) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kka = K(b,c,k,a) for given a, klo<=k<=khi, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + klo
|
||||
len = (khi-klo+1)
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_exch,1,lnvv,start,end,Kka,lnvv,
|
||||
1 nbh_exch1)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(6) = trp_time(6) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tka = Tbl,ka for given a, klo<=k<=khi, all bl
|
||||
c
|
||||
start = 1 + lnoov + (klo-1)*lnov
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Tka,len,
|
||||
1 nbh_objv2)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(7) = trp_time(7) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Xka = Tal,kb for given a, klo<=k<=khi, all bl
|
||||
c
|
||||
start = 1 + lnoov + lnoov + (klo-1)*lnov
|
||||
len = (khi-klo+1)*lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Xka,len,
|
||||
1 nbh_objv3)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(8) = trp_time(8) + (tt1-tt0)
|
||||
#endif
|
||||
endif
|
||||
c
|
||||
c Get Djka = Dcj,ka for given j, a, klo<=k<=khi, all c
|
||||
c
|
||||
do k = klo, khi
|
||||
start = 1 + (j-1)*nvir + (k-1)*lnov
|
||||
len = nvir
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,
|
||||
1 Djka(1+(k-klo)*nvir),len,nbh_objv4(k)) ! k <= nocc
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(9) = trp_time(9) + (tt1-tt0)
|
||||
#endif
|
||||
enddo
|
||||
c
|
||||
do i=1,nocc
|
||||
c
|
||||
c Get Tij = T(b,c,i,j) for given j, i, all bc
|
||||
c
|
||||
start = (i-1)*lnvv + 1
|
||||
len = lnvv
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Tij,len,
|
||||
1 nbh_objo4)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(10) = trp_time(10) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jij = J(c,l,i,j) for given j, i, all cl
|
||||
c
|
||||
start = lnovv + (i-1)*lnov + 1
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Jij,len,
|
||||
1 nbh_objo5)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(11) = trp_time(11) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kij = K(c,l,i,j) for given j, i, all cl
|
||||
c
|
||||
start = lnovv + lnoov + (i-1)*lnov + 1
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objo,start,end,j,j,Kij,len,
|
||||
1 nbh_objo6)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(12) = trp_time(12) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Jia = J(b,c,i,a) for given a, i, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + i
|
||||
len = 1
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_coul,1,lnvv,start,end,Jia,lnvv,
|
||||
1 nbh_coul2)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(13) = trp_time(13) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Kia = K(b,c,i,a) for given a, i, all bc
|
||||
c
|
||||
start = (a-oseg_lo)*nocc + i
|
||||
len = 1
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_exch,1,lnvv,start,end,Kia,lnvv,
|
||||
1 nbh_exch2)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(14) = trp_time(14) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Dia = Dcj,ia for given j, i, a, all c
|
||||
c
|
||||
start = 1 + (j-1)*nvir + (i-1)*lnov
|
||||
len = nvir
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Djia,len,
|
||||
1 nbh_objv5)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(15) = trp_time(15) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Tia = Tbl,ia for given a, i, all bl
|
||||
c
|
||||
start = 1 + lnoov + (i-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Tia,len,
|
||||
1 nbh_objv6)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(16) = trp_time(16) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
c Get Xia = Tal,ib for given a, i, all bl
|
||||
c
|
||||
start = 1 + lnoov + lnoov + (i-1)*lnov
|
||||
len = lnov
|
||||
end = start + len - 1
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ga_nbget(g_objv,start,end,av,av,Xia,len,
|
||||
1 nbh_objv7)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(17) = trp_time(17) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
do k=klo,min(khi,i)
|
||||
call dfill(lnvv,zip,f1n,1)
|
||||
call dfill(lnvv,zip,f1t,1)
|
||||
call dfill(lnvv,zip,f2n,1)
|
||||
call dfill(lnvv,zip,f2t,1)
|
||||
call dfill(lnvv,zip,f3n,1)
|
||||
call dfill(lnvv,zip,f3t,1)
|
||||
call dfill(lnvv,zip,f4n,1)
|
||||
call dfill(lnvv,zip,f4t,1)
|
||||
c
|
||||
need_ccsd_dovvv1 = .true.
|
||||
need_ccsd_dovvv2 = .true.
|
||||
need_ccsd_doooo1 = .true.
|
||||
need_ccsd_doooo2 = .true.
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,*) IAm,'before do-while loop'
|
||||
#endif
|
||||
c
|
||||
do while ( need_ccsd_dovvv1 .or. need_ccsd_dovvv2
|
||||
1 .or. need_ccsd_doooo1 .or. need_ccsd_doooo2 )
|
||||
c
|
||||
c sum(d) (Jia, Kia)bd * Tkj,cd -> Fbc
|
||||
c
|
||||
c g_coul, Jia, nbh_coul2
|
||||
c g_exch, Kia, nbh_exch2
|
||||
c g_objo, Tkj, nbh_objo1
|
||||
c
|
||||
if ( need_ccsd_dovvv1 ) then
|
||||
if ( (0.eq.ga_nbtest(nbh_coul2)) .and.
|
||||
1 (0.eq.ga_nbtest(nbh_exch2)) .and.
|
||||
2 (0.eq.ga_nbtest(nbh_objo1)) ) then
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,55) IAm,'ccsd_dovvv1'
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_dovvv(Jia, Kia,
|
||||
$ Tkj(1+(k-klo)*lnvv),
|
||||
$ f1n,f2n,f3n,f4n,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(18) = trp_time(18) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
need_ccsd_dovvv1 = .false.
|
||||
c
|
||||
endif
|
||||
endif
|
||||
c
|
||||
c sum(d) (Jka, Kka)bd * Tij,cd -> Fbc
|
||||
c
|
||||
c g_coul, Jka, nbh_coul1
|
||||
c g_exch, Kka, nbh_exch1
|
||||
c g_objo, Tij, nbh_objo4
|
||||
c
|
||||
if ( need_ccsd_dovvv2 ) then
|
||||
if ( (0.eq.ga_nbtest(nbh_coul1)) .and.
|
||||
1 (0.eq.ga_nbtest(nbh_exch1)) .and.
|
||||
2 (0.eq.ga_nbtest(nbh_objo4)) ) then
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,55) IAm,'ccsd_dovvv2'
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_dovvv(Jka(1+(k-klo)*lnvv),
|
||||
$ Kka(1+(k-klo)*lnvv),Tij,
|
||||
$ f1t,f2t,f3t,f4t,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(19) = trp_time(19) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
need_ccsd_dovvv2 = .false.
|
||||
c
|
||||
endif
|
||||
endif
|
||||
c
|
||||
c sum(l) (Jij, Kij)cl * Tkl,ab -> Fbc
|
||||
c
|
||||
c g_objo, Jkj, nbh_objo2
|
||||
c g_objo, Kkj, nbh_objo3
|
||||
c g_objv, Tia, nbh_objv6
|
||||
c g_objv, Xia, nbh_objv7
|
||||
c
|
||||
if ( need_ccsd_doooo1 ) then
|
||||
if ( (0.eq.ga_nbtest(nbh_objo2)) .and.
|
||||
1 (0.eq.ga_nbtest(nbh_objo3)) .and.
|
||||
2 (0.eq.ga_nbtest(nbh_objv6)) .and.
|
||||
3 (0.eq.ga_nbtest(nbh_objv7)) ) then
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,55) IAm,'ccsd_doooo1'
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_doooo(Jkj(1+(k-klo)*lnov),
|
||||
$ Kkj(1+(k-klo)*lnov),Tia,Xia,
|
||||
$ f1n,f2n,f3n,f4n,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(20) = trp_time(20) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
need_ccsd_doooo1 = .false.
|
||||
c
|
||||
endif
|
||||
endif
|
||||
c
|
||||
c sum(l) (Jkj, Kkj)cl * Tli,ba -> Fbc
|
||||
c
|
||||
c g_objo, Jij, nbh_objo5
|
||||
c g_objo, Kij, nbh_objo6
|
||||
c g_objv, Tka, nbh_objv2
|
||||
c g_objv, Xka, nbh_objv3
|
||||
c
|
||||
if ( need_ccsd_doooo2 ) then
|
||||
if ( (0.eq.ga_nbtest(nbh_objo5)) .and.
|
||||
1 (0.eq.ga_nbtest(nbh_objo6)) .and.
|
||||
2 (0.eq.ga_nbtest(nbh_objv2)) .and.
|
||||
3 (0.eq.ga_nbtest(nbh_objv3)) ) then
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,55) IAm,'ccsd_doooo2'
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_doooo(Jij, Kij,
|
||||
$ Tka(1+(k-klo)*lnov),Xka(1+(k-klo)*lnov),
|
||||
$ f1t,f2t,f3t,f4t,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(21) = trp_time(21) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
need_ccsd_doooo2 = .false.
|
||||
c
|
||||
endif
|
||||
endif
|
||||
c
|
||||
enddo ! while need...
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,*) IAm,'after do-while loop and before ga_nbwaits'
|
||||
#endif
|
||||
c
|
||||
c g_objv, Dja, nbh_objv1
|
||||
c g_objv, Djka(1+(k-klo)*nvir), nbh_objv4(k)
|
||||
c g_objv, Djia, nbh_objv5
|
||||
c
|
||||
c just do waits since it is unlikely that these get calls
|
||||
c will not finish during the time that ccsd_do... is running
|
||||
c
|
||||
call ga_nbwait(nbh_objv1)
|
||||
!do k = klo, khi
|
||||
call ga_nbwait(nbh_objv4(k))
|
||||
!enddo
|
||||
call ga_nbwait(nbh_objv5)
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
!write(6,*) IAm,'after ga_nbwaits'
|
||||
#endif
|
||||
c
|
||||
eaijk=eorb(ncor+i)+eorb(ncor+j)+eorb(ncor+k)-
|
||||
$ eorb(a)
|
||||
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_tengy(f1n,f1t,f2n,f2t,
|
||||
$ f3n,f3t,f4n,f4t,
|
||||
& Dja(1+(i-1)*nvir),Djia,
|
||||
$ t1((k-1)*nvir+1),
|
||||
$ eorb,eaijk,emp4,emp5,
|
||||
$ ncor,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(22) = trp_time(22) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
if (i.ne.k)then
|
||||
#ifdef DEBUG_PRINT
|
||||
tt0 = ga_wtime()
|
||||
#endif
|
||||
call ccsd_tengy(f1t,f1n,f2t,f2n,
|
||||
$ f3t,f3n,f4t,f4n,
|
||||
$ Dja(1+(k-1)*nvir),
|
||||
$ Djka(1+(k-klo)*nvir),
|
||||
$ t1((i-1)*nvir+1),
|
||||
$ eorb,eaijk,emp4,emp5,
|
||||
$ ncor,nocc,nvir)
|
||||
#ifdef DEBUG_PRINT
|
||||
tt1 = ga_wtime()
|
||||
trp_time(23) = trp_time(23) + (tt1-tt0)
|
||||
#endif
|
||||
c
|
||||
end if
|
||||
|
||||
|
||||
end do
|
||||
end do
|
||||
if (iprt.gt.50)then
|
||||
write(6,1234)iam,a,j,emp4,emp5
|
||||
1234 format(' iam aijk',3i5,2e15.5)
|
||||
end if
|
||||
next=nxtask(nodes, 1)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
c
|
||||
#ifdef DEBUG_PRINT
|
||||
c
|
||||
do tt = 1, 17
|
||||
!write(6,97) IAm,tt,trp_time(tt)
|
||||
trp_time(24) = trp_time(24) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
97 format('node ',i5,': ga_nbget timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
do tt = 18, 21
|
||||
!write(6,98) IAm,tt,trp_time(tt)
|
||||
trp_time(25) = trp_time(25) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
98 format('node ',i5,': dgemm timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
do tt = 22, 23
|
||||
!write(6,99) IAm,tt,trp_time(tt)
|
||||
trp_time(26) = trp_time(26) + trp_time(tt)
|
||||
enddo
|
||||
call util_flush(6)
|
||||
99 format('node ',i5,': tengy timer(',i2,') = ',1e15.5)
|
||||
c
|
||||
call ga_sync()
|
||||
if (IAm.eq.0) write(6,87)
|
||||
87 format(2x,'node',6x,'ga_nbget',9x,'dgemm',10x,'tengy')
|
||||
call ga_sync()
|
||||
write(6,88) IAm,trp_time(24),trp_time(25),trp_time(26)
|
||||
88 format(i7,3e15.5)
|
||||
c
|
||||
#endif
|
||||
c
|
||||
next=nxtask(-nodes, 1)
|
||||
call ga_sync
|
||||
if (occsdps) then
|
||||
call pstat_off(ps_trpdrv)
|
||||
else
|
||||
call qexit('trpdrv',0)
|
||||
endif
|
||||
c
|
||||
55 format('node ',i5,': ',a12)
|
||||
c
|
||||
end
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue