comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

remove both nonblocking and Blue Gene/P versions of trpdrv

Browse source 
ccsd_trpdrv_nb has a bug in it.  all of the nonblocking stuff is in the OpenMP (_omp) version.  that should be used instead.

ccsd_trpdrv_bgp is obsolete.  for any Blue Gene like system, the OpenMP version will be fine.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
This commit is contained in:
Jeff Hammond 2024-10-04 16:04:02 +03:00
parent 660d64aa37
commit cd0352af7e
1 changed files with 2 additions and 56 deletions
Download patch file Download diff file Expand all files Collapse all files

58
src/ccsd/aoccsd2.F
View file

@ -17,8 +17,8 @@ c
Double Precision RefEner, Convi, Tol2E
Character*(*) CC_Theory
Integer RTDB, geom
logical oconverged, occd, use_trpdrv_nb
logical use_trpdrv_omp, use_trpdrv_bgp2
logical oconverged, occd
logical use_trpdrv_omp
logical use_trpdrv_omp_mp
logical use_trpdrv_openmp_imax
logical use_trpdrv_openacc
@ -717,9 +717,6 @@ C
!
! Determine if OpenMP, etc. should be used in (T) code
!
if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_nb', mt_log, 1,
1 use_trpdrv_nb))
2 use_trpdrv_nb=.false.
if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_omp', mt_log, 1,
1 use_trpdrv_omp))
2 use_trpdrv_omp=.false.
@ -735,9 +732,6 @@ C
if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_offload', mt_log, 1,
1 use_trpdrv_offload))
2 use_trpdrv_offload=.false.
if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_bgp2', mt_log, 1,
1 use_trpdrv_bgp2))
2 use_trpdrv_bgp2=.false.
!
mem_avail = ma_inquire_avail(MT_DBL)
if(iam.eq.0.and.oprint)write(luout,*)'memory',mem_avail
@ -1057,29 +1051,6 @@ c
#else
call errquit('aoccsd: trpdrv_omp_mixprec disabled ',0,0)
#endif
c
elseif (use_trpdrv_nb) then
c
if (iam.eq.0.and.oprint) then
write(luout,1847) nvpass
call util_flush(luout)
endif
1847 format(' commencing triples evaluation - non-blocking',i8)
call ccsd_trpdrv_nb(dbl_mb(k_t1),
#ifdef USE_F90_ALLOCATABLE
$ f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
#else
$ dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
$ dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
#endif
$ eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
$ empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
$ dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
$ dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
$ dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
$ dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
c
#ifdef USE_MIC_TRPDRV
elseif (use_trpdrv_offload) then
@ -1105,31 +1076,6 @@ c
$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
c
#endif
#ifdef BGP
elseif (use_trpdrv_bgp2) then
c
if (iam.eq.0.and.oprint) then
write(luout,1849)nvpass
call util_flush(luout)
endif
1849 format(' commencing triples evaluation - Blue Gene v2',i8)
call ccsd_trpdrv_bgp2(dbl_mb(k_t1),
#ifdef USE_F90_ALLOCATABLE
$ f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
#else
$ dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
$ dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
#endif
$ eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
$ empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
$ dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
$ dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
$ dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
$ dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
$ dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
$ dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
c
#endif
else
c