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Binary file removed BenchmarkD200setsHard60/src/.trot_C.f90.swp
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69 changes: 39 additions & 30 deletions BenchmarkD200setsHard60/src/EHB.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
! !use openacc
use chain1
use echain1
use short1
Expand Down Expand Up @@ -37,9 +37,11 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
use ei5_mod
use energyHBa_mod
use energyHBb_mod
! use omp_lib

use omp_lib
use iso_fortran_env

IMPLICIT INTEGER(I-Z)
real(real64) :: ehbTs,ehbTe,ehbT
EHB1=0 !+1/r of Ca-SC
EHB1a=0 !+1/r for non-parallel contact of Ca-Ca
EHB1b=0 !excluded volume of SC-SC
Expand All @@ -63,22 +65,25 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
if(jj.lt.1)jj=1
kk=kkkk+1
if(kk.gt.Lch)kk=Lch
ICNT1=ICNT
SUMCNT1=SUMCNT
c^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

*****************************************************************
********** circle for movement involved window ******************
*****************************************************************
! !$acc data copy (ehb4,ehb5a,ehb5b,ehb3,ehb2,
! !$acc& ehb1c,ehb1b,ehb1a,ehb1,SUMCT1,ICNT1)
!!$OMP target teams distribute parallel do num_teams(100) nowait !!this is the correct one
! !$OMP target teams distribute
!!!!!!!!!! Correct Data Map
!!$OMP& map(to: sec,jbin,seq,x,z,y,hbz,ez,gx,gy,gz, !enter data
!!$OMP target enter data map(to: sec,jbin,seq,x,z,y,hbz,ez,gx,gy,gz)!,
!!$OMP& hbx,hby,arlp,cax,cay,egz,ex,ey,ecz,egx,egy,concut2,ebx,
!!$OMP& eby,ebz,ecx,ecy,ica,caz,apa,alm,nom,arlm,apm,acops,mv,
!!$OMP& app,alp,ala,noa,arla,apar,nop,ehb1)
!!$OMP& app,alp,ala,noa,arla,apar,nop,ehb1)
ehbTs=omp_get_wtime()
!//!$OMP target teams distribute parallel do num_teams(100) !nowait !!this is the correct one
! !$OMP target teams distribute
!!!!!!!!!! Correct Data Map
!//!$OMP& map(to: sec,jbin,seq,x,z,y,hbz,ez,gx,gy,gz, !enter data
!//!$OMP& hbx,hby,arlp,cax,cay,egz,ex,ey,ecz,egx,egy,concut2,ebx,
!//!$OMP& eby,ebz,ecx,ecy,ica,caz,apa,alm,nom,arlm,apm,acops,mv,
!///!$OMP& app,alp,ala,noa,arla,apar,nop,ehb1)
! Thus is correct !$acc parallel loop gang default (present) async(1) ! reduction(+:EHB1,EHB1a,EHB1b,EHB1c,EHB2,EHB3,EHB4,
! !$acc& EHB5,EHB5a,EHB5b,ICNT1,SUMCT1)
! !$acc& default(present)
Expand All @@ -88,7 +93,8 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
! !$OMP map(to: ehb4,ehb5a,ehb5b,ehb3,ehb2)
! !$OMP target teams
! !$OMP parallel do
! !$OMP target teams distribute parallel do
!!$OMP target teams distribute parallel do
!!$OMP parallel do simd private(k)
DO 1002 k=jj,kk
kseq=seq(k)
if(mv(k).gt.0)then !moveable point
Expand Down Expand Up @@ -133,13 +139,15 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
*****************************************************************
********************** start i-cicle ****************************
*****************************************************************
! !$OMP target private(i,fact,axki,ayki,azki,dist,bxi,byi,bzi,
! !$OMP loop bind private(i,fact,axki,ayki,azki,dist,bxi,byi,bzi,
! !$OMP& axi,ayi,azi,idist)
! !$OMP& reduction(ICNT1,SUMCT1,EHB4,EHB1a)
!!$OMP parallel do reduction(ICNT1,SUMCT1,EHB4,EHB1a)
! !$acc& reduction(+:EHB1,EHB1a,EHB1b,EHB1c,EHB2,EHB3,EHB4,
! !$acc& EHB5,EHB5a,EHB5b,ICNT1,SUMCT1)
! !$OMP target
! !$omp parallel do ! private(i) !reduction(+: EHB1)
!!$OMP& private(i,fact,axki,ayki,azki,dist,bxi,byi,bzi,
!!$OMP& axi,ayi,azi,idist)
!!$OMP& reduction(ICNT1,SUMCT1,EHB4,EHB1a)
do 1001 i=1,Lch
iend=max(k+1,kk)
if(i.ge.k-1.and.i.le.iend)goto 1001 !to avoid repeat
Expand Down Expand Up @@ -219,8 +227,8 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
NOP(k)=NOP(k)+ISTAT
!// !$acc atomic update
NOP(i)=NOP(i)+ISTAT
ICNT1=ICNT1+istat*idist
SUMCT1=SUMCT1+ISTAT
ICNT=ICNT+istat*idist
SUMCT=SUMCT+ISTAT
if(Gr2.gt.arlp(iseq,kseq))THEN
!// $acc atomic update
EHB2=EHB2+app(i,k) !quarsi3
Expand All @@ -239,8 +247,8 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
NOA(k)=NOA(k)+ISTAT
!// !$acc atomic update
NOA(i)=NOA(i)+ISTAT
ICNT1=ICNT1+istat*idist
SUMCT1=SUMCT1+ISTAT
ICNT=ICNT+istat*idist
SUMCT=SUMCT+ISTAT
if(Gr2.gt.arla(iseq,kseq))THEN
!// !$acc atomic update
EHB2=EHB2+apa(i,k)
Expand All @@ -257,8 +265,8 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
NOM(k)=NOM(k)+ISTAT
!// !$acc atomic update
NOM(i)=NOM(i)+ISTAT
ICNT1=ICNT1+istat*idist !distance of pairs
SUMCT1=SUMCT1+ISTAT !number of contact pairs
ICNT=ICNT+istat*idist !distance of pairs
SUMCT=SUMCT+ISTAT !number of contact pairs
if(Gr2.gt.arlm(iseq,kseq))THEN
!// !$acc atomic update
EHB2=EHB2+apm(i,k)
Expand Down Expand Up @@ -389,15 +397,17 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
! !$acc& EHB5,EHB5a,EHB5b,ICNT1,SUMCT1)
! !$omp end target teams
1001 continue !i -> [1,Lch]
!!$OMP end parallel do
! !$omp end target
! !$omp end target teams distribute parallel do
1002 continue
! !$OMP end target teams
! !$omp end target teams distribute parallel do !!this is correct
! !$OMP target exit data map(from: sec,jbin,seq,x,z,y,hbz,ez,gx,gy,gz,
! !$OMP& hbx,hby,arlp,cax,cay,egz,ex,ey,ecz,egx,egy,concut2,ebx,
! !$OMP& eby,ebz,ecx,ecy,ica,caz,apa,alm,nom,arlm,apm,acops,mv,
! !$OMP& app,alp,ala,noa,arla,apar,nop,ehb1)
!!$OMP end parallel do
!//!$omp end target teams distribute parallel do !!this is correct
ehbTe=omp_get_wtime()
!!$OMP target exit data map(from: sec,jbin,seq,x,z,y,hbz,ez,gx,gy,gz)!,
!!$OMP& hbx,hby,arlp,cax,cay,egz,ex,ey,ecz,egx,egy,concut2,ebx,
!!$OMP& eby,ebz,ecx,ecy,ica,caz,apa,alm,nom,arlm,apm,acops,mv,
!!$OMP& app,alp,ala,noa,arla,apar,nop,ehb1)
!$acc wait(1)
! !$omp end target teams
! this 1!$acc end data
Expand All @@ -407,14 +417,13 @@ FUNCTION EHB(jjjj,kkkk,ISTAT)
! !$acc update host(EHB1,EHB1a,EHB1b,EHB1c,EHB2,EHB3,EHB4,
! !$acc& EHB5,EHB5a,EHB5b,ICNT1,SUMCT1)
if(istat.lt.0) then !Eold
b=abs(ICNT1/(0.000001+float(SUMCT1))-acorder)
b=abs(ICNT/(0.000001+float(SUMCT))-acorder)
a=abs(ICNTO/(0.000001+float(SUMCTO))-acorder)
d=abs(float(SUMCT1)-contt) !deviation of contact number on new conform
d=abs(float(SUMCT)-contt) !deviation of contact number on new conform
c=abs(float(SUMCTO)-contt) !deviation of contact number on new confor
dord=en2*(b-a)+en3*(d-c) !not included in EHB
endif
ICNT = INCT1
SUMCT = SUMCT1


EHB
$ =eh1*EHB1 !+1/r of Ca-SC
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/EHB_ompTeams.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
!use openacc
use chain1
use echain1
use short1
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/EHBgpuBckUpFeb5.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
!use openacc
use chain1
use echain1
use short1
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/EHBgpuGold.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
!use openacc
use chain1
use echain1
use short1
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/EHBgpuJan30.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
!use openacc
use chain1
use echain1
use short1
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/EHBserial.f90
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
FUNCTION EHB(jjjj,kkkk,ISTAT)
use params
use chainm
use openacc
!use openacc
use chain1
use echain1
use short1
Expand Down
53 changes: 27 additions & 26 deletions BenchmarkD200setsHard60/src/ESHORT.f90
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Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down Expand Up @@ -877,33 +877,34 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
ESHORT13=0
endif
*^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ESHORT = es2*ESHORT2 +er1*ESHORT3 +er3*ESHORT4 +er4*ESHORT4a +es3*ESHORT5 +es3a*ESHORT5a +es3b*ESHORT5b +es3c*ESHORT5c+es4*ESHORT6+es5*ESHORT7+es6*ESHORT8+er5*ESHORT9+er6*ESHORT10+er7*ESHORT11+astick*ESHORT12+ermsd*ESHORT13+er21*ESHORT21+er22*ESHORT22+er23*ESHORT23

ESHORT=
$ +es2*ESHORT2
$ +er1*ESHORT3
$ +er3*ESHORT4
$ +er4*ESHORT4a
$ +es3*ESHORT5
$ +es3a*ESHORT5a
$ +es3b*ESHORT5b
$ +es3c*ESHORT5c
$ +es4*ESHORT6
$ +es5*ESHORT7
$ +es6*ESHORT8
$ +er5*ESHORT9
$ +er6*ESHORT10
$ +er7*ESHORT11
$ +astick*ESHORT12
$ +ermsd*ESHORT13
$ +er21*ESHORT21
$ +er22*ESHORT22
$ +er23*ESHORT23

! ESHORT=
! $ +es2*ESHORT2
! $ +er1*ESHORT3
! $ +er3*ESHORT4
! $ +er4*ESHORT4a
! $ +es3*ESHORT5
! $ +es3a*ESHORT5a
! $ +es3b*ESHORT5b
! $ +es3c*ESHORT5c
! $ +es4*ESHORT6
! $ +es5*ESHORT7
! $ +es6*ESHORT8
! $ +er5*ESHORT9
! $ +er6*ESHORT10
! $ +er7*ESHORT11
! $ +astick*ESHORT12
! $ +ermsd*ESHORT13
! $ +er21*ESHORT21
! $ +er22*ESHORT22
! $ +er23*ESHORT23
!
c $ +er17*ESHORT17


c write(*,*)iiii,jjjj,ESHORT,ESHORT21,er21
c write(*,*)eshort,eshort12,astick,itemp
!
!
!c write(*,*)iiii,jjjj,ESHORT,ESHORT21,er21
!c write(*,*)eshort,eshort12,astick,itemp

c ^^^^^^^^^^ E_short finished ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
! ! !$acc end data
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORT1.f90
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Expand Up @@ -39,7 +39,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTJan20.f90
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Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTNewGpuBckFeb5.f90
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Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTgold3s.f90
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Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTgpu1loopFeb5.f90
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Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTmat.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
2 changes: 1 addition & 1 deletion BenchmarkD200setsHard60/src/ESHORTserial.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,7 @@ FUNCTION ESHORT(iiii,jjjj,ISTAT)
! common/shape/amx,amy,amz,afs(ndim),afsn(ndim)
c COMMON/short2/ codevsum, didevsum, csr(ndim,2)
common/three/angle(nvec,nvec)
c COMMON/RCN1/ER1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
c COMMON/RCN1/er1,arca1(ndim,ndim,50),n_resa1(ndim,ndim)
common/lim/colim,dilim,coold,conew,diold,dinew,didev,codev
common/msichores/msicho
common/eshortenergy1/ESHORT1,ESHORT2,ESHORT3,ESHORT4,ESHORT11
Expand Down
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