From befb4994bdeb1dd3bb9d17881522e33b31bc0ea1 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 1 May 2014 20:52:58 +0200 Subject: [PATCH] polepszenie wydajnosci algorytmu PBC --- .gitignore | 1 + source/unres/src_MD-M/CMakeLists.txt | 2 +- source/unres/src_MD-M/energy_p_new_barrier.F | 505 +++++++++++++++----------- 3 files changed, 286 insertions(+), 222 deletions(-) diff --git a/.gitignore b/.gitignore index 88ebd96..2e4973f 100644 --- a/.gitignore +++ b/.gitignore @@ -30,3 +30,4 @@ compinfo period_build build_devel build_theta +build_new diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index cba4cc2..b226f96 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -203,7 +203,7 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DTIMING -DTIMING_ENE" ) #========================================= # Settings for E0LL2Y force field diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 6d6e18c..346a3c3 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -711,7 +711,7 @@ c enddo do i=1,4*nres glocbuf(i)=gloc(i,icg) enddo -#define DEBUG +c#define DEBUG #ifdef DEBUG write (iout,*) "gloc_sc before reduce" do i=1,nres @@ -720,7 +720,7 @@ c enddo enddo enddo #endif -#undef DEBUG +c#undef DEBUG do i=1,nres do j=1,3 gloc_scbuf(j,i)=gloc_sc(j,i,icg) @@ -740,7 +740,7 @@ c enddo call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres, & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) time_reduce=time_reduce+MPI_Wtime()-time00 -#define DEBUG +c#define DEBUG #ifdef DEBUG write (iout,*) "gloc_sc after reduce" do i=1,nres @@ -749,7 +749,7 @@ c enddo enddo enddo #endif -#undef DEBUG +c#undef DEBUG #ifdef DEBUG write (iout,*) "gloc after reduce" do i=1,4*nres @@ -1436,30 +1436,36 @@ C we have the original box) yi=c(2,nres+i) zi=c(3,nres+i) C Return atom into box, boxxsize is size of box in x dimension - 134 continue - if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize - if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize +c 134 continue +c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize +c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize C Condition for being inside the proper box - if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. - & (xi.lt.((xshift-0.5d0)*boxxsize))) then - go to 134 - endif - 135 continue - if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize - if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize +c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. +c & (xi.lt.((xshift-0.5d0)*boxxsize))) then +c go to 134 +c endif +c 135 continue +c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize +c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize C Condition for being inside the proper box - if ((yi.gt.((yshift+0.5d0)*boxysize)).or. - & (yi.lt.((yshift-0.5d0)*boxysize))) then - go to 135 - endif - 136 continue - if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize - if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize +c if ((yi.gt.((yshift+0.5d0)*boxysize)).or. +c & (yi.lt.((yshift-0.5d0)*boxysize))) then +c go to 135 +c endif +c 136 continue +c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize +c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize C Condition for being inside the proper box - if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. - & (zi.lt.((zshift-0.5d0)*boxzsize))) then - go to 136 - endif +c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. +c & (zi.lt.((zshift-0.5d0)*boxzsize))) then +c go to 136 +c endif + xi=mod(xi,boxxsize) + if (xi.lt.0) xi=xi+boxxsize + yi=mod(yi,boxysize) + if (yi.lt.0) yi=yi+boxysize + zi=mod(zi,boxzsize) + if (zi.lt.0) zi=zi+boxzsize dxi=dc_norm(1,nres+i) dyi=dc_norm(2,nres+i) @@ -1505,31 +1511,36 @@ c alf12=0.0D0 yj=c(2,nres+j) zj=c(3,nres+j) C Return atom J into box the original box - 137 continue - if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize - if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize +c 137 continue +c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize +c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize C Condition for being inside the proper box - if ((xj.gt.((0.5d0)*boxxsize)).or. - & (xj.lt.((-0.5d0)*boxxsize))) then - go to 137 - endif - 138 continue - if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize - if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize +c if ((xj.gt.((0.5d0)*boxxsize)).or. +c & (xj.lt.((-0.5d0)*boxxsize))) then +c go to 137 +c endif +c 138 continue +c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize +c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize C Condition for being inside the proper box - if ((yj.gt.((0.5d0)*boxysize)).or. - & (yj.lt.((-0.5d0)*boxysize))) then - go to 138 - endif - 139 continue - if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize - if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize +c if ((yj.gt.((0.5d0)*boxysize)).or. +c & (yj.lt.((-0.5d0)*boxysize))) then +c go to 138 +c endif +c 139 continue +c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize +c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize C Condition for being inside the proper box - if ((zj.gt.((0.5d0)*boxzsize)).or. - & (zj.lt.((-0.5d0)*boxzsize))) then - go to 139 - endif - +c if ((zj.gt.((0.5d0)*boxzsize)).or. +c & (zj.lt.((-0.5d0)*boxzsize))) then +c go to 139 +c endif + xj=mod(xj,boxxsize) + if (xj.lt.0) xj=xj+boxxsize + yj=mod(yj,boxysize) + if (yj.lt.0) yj=yj+boxysize + zj=mod(zj,boxzsize) + if (zj.lt.0) zj=zj+boxzsize dxj=dc_norm(1,nres+j) dyj=dc_norm(2,nres+j) dzj=dc_norm(3,nres+j) @@ -2884,30 +2895,36 @@ C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition ymedi=c(2,i)+0.5d0*dyi zmedi=c(3,i)+0.5d0*dzi C Return atom into box, boxxsize is size of box in x dimension - 184 continue - if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize - if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize -C Condition for being inside the proper box - if ((xmedi.gt.((0.5d0)*boxxsize)).or. - & (xmedi.lt.((-0.5d0)*boxxsize))) then - go to 184 - endif - 185 continue - if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize - if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize +c 184 continue +c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize +c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize C Condition for being inside the proper box - if ((ymedi.gt.((0.5d0)*boxysize)).or. - & (ymedi.lt.((-0.5d0)*boxysize))) then - go to 185 - endif - 186 continue - if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize - if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize -C Condition for being inside the proper box - if ((zmedi.gt.((0.5d0)*boxzsize)).or. - & (zmedi.lt.((-0.5d0)*boxzsize))) then - go to 186 - endif +c if ((xmedi.gt.((0.5d0)*boxxsize)).or. +c & (xmedi.lt.((-0.5d0)*boxxsize))) then +c go to 184 +c endif +c 185 continue +c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize +c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize +cC Condition for being inside the proper box +c if ((ymedi.gt.((0.5d0)*boxysize)).or. +c & (ymedi.lt.((-0.5d0)*boxysize))) then +c go to 185 +c endif +c 186 continue +c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize +c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize +cC Condition for being inside the proper box +c if ((zmedi.gt.((0.5d0)*boxzsize)).or. +c & (zmedi.lt.((-0.5d0)*boxzsize))) then +c go to 186 +c endif + xmedi=mod(xmedi,boxxsize) + if (xmedi.lt.0) xmedi=xmedi+boxxsize + ymedi=mod(ymedi,boxysize) + if (ymedi.lt.0) ymedi=ymedi+boxysize + zmedi=mod(zmedi,boxzsize) + if (zmedi.lt.0) zmedi=zmedi+boxzsize num_conti=0 call eelecij(i,i+2,ees,evdw1,eel_loc) if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3) @@ -2931,30 +2948,36 @@ C Condition for being inside the proper box ymedi=c(2,i)+0.5d0*dyi zmedi=c(3,i)+0.5d0*dzi C Return atom into box, boxxsize is size of box in x dimension - 194 continue - if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize - if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize +c 194 continue +c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize +c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize C Condition for being inside the proper box - if ((xmedi.gt.((0.5d0)*boxxsize)).or. - & (xmedi.lt.((-0.5d0)*boxxsize))) then - go to 194 - endif - 195 continue - if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize - if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize +c if ((xmedi.gt.((0.5d0)*boxxsize)).or. +c & (xmedi.lt.((-0.5d0)*boxxsize))) then +c go to 194 +c endif +c 195 continue +c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize +c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize C Condition for being inside the proper box - if ((ymedi.gt.((0.5d0)*boxysize)).or. - & (ymedi.lt.((-0.5d0)*boxysize))) then - go to 195 - endif - 196 continue - if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize - if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize +c if ((ymedi.gt.((0.5d0)*boxysize)).or. +c & (ymedi.lt.((-0.5d0)*boxysize))) then +c go to 195 +c endif +c 196 continue +c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize +c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize C Condition for being inside the proper box - if ((zmedi.gt.((0.5d0)*boxzsize)).or. - & (zmedi.lt.((-0.5d0)*boxzsize))) then - go to 196 - endif +c if ((zmedi.gt.((0.5d0)*boxzsize)).or. +c & (zmedi.lt.((-0.5d0)*boxzsize))) then +c go to 196 +c endif + xmedi=mod(xmedi,boxxsize) + if (xmedi.lt.0) xmedi=xmedi+boxxsize + ymedi=mod(ymedi,boxysize) + if (ymedi.lt.0) ymedi=ymedi+boxysize + zmedi=mod(zmedi,boxzsize) + if (zmedi.lt.0) zmedi=zmedi+boxzsize num_conti=num_cont_hb(i) call eelecij(i,i+3,ees,evdw1,eel_loc) @@ -2983,31 +3006,38 @@ c xmedi=c(1,i)+0.5d0*dxi ymedi=c(2,i)+0.5d0*dyi zmedi=c(3,i)+0.5d0*dzi + xmedi=mod(xmedi,boxxsize) + if (xmedi.lt.0) xmedi=xmedi+boxxsize + ymedi=mod(ymedi,boxysize) + if (ymedi.lt.0) ymedi=ymedi+boxysize + zmedi=mod(zmedi,boxzsize) + if (zmedi.lt.0) zmedi=zmedi+boxzsize + C Return atom into box, boxxsize is size of box in x dimension - 164 continue - if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize - if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize +c 164 continue +c if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize +c if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize C Condition for being inside the proper box - if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or. - & (xmedi.lt.((xshift-0.5d0)*boxxsize))) then - go to 164 - endif - 165 continue - if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize - if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize -C Condition for being inside the proper box - if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or. - & (ymedi.lt.((yshift-0.5d0)*boxysize))) then - go to 165 - endif - 166 continue - if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize - if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize +c if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or. +c & (xmedi.lt.((xshift-0.5d0)*boxxsize))) then +c go to 164 +c endif +c 165 continue +c if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize +c if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize C Condition for being inside the proper box - if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or. - & (zmedi.lt.((zshift-0.5d0)*boxzsize))) then - go to 166 - endif +c if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or. +c & (ymedi.lt.((yshift-0.5d0)*boxysize))) then +c go to 165 +c endif +c 166 continue +c if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize +c if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize +cC Condition for being inside the proper box +c if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or. +c & (zmedi.lt.((zshift-0.5d0)*boxzsize))) then +c go to 166 +c endif c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) num_conti=num_cont_hb(i) @@ -3096,31 +3126,38 @@ C zj=c(3,j)+0.5D0*dzj-zmedi xj=c(1,j)+0.5D0*dxj yj=c(2,j)+0.5D0*dyj zj=c(3,j)+0.5D0*dzj + xj=mod(xj,boxxsize) + if (xj.lt.0) xj=xj+boxxsize + yj=mod(yj,boxysize) + if (yj.lt.0) yj=yj+boxysize + zj=mod(zj,boxzsize) + if (zj.lt.0) zj=zj+boxzsize + C if ((i+3).lt.j) then !this condition keeps for turn3 and turn4 not subject to PBC - 174 continue - if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize - if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize +c 174 continue +c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize +c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize C Condition for being inside the proper box - if ((xj.gt.((0.5d0)*boxxsize)).or. - & (xj.lt.((-0.5d0)*boxxsize))) then - go to 174 - endif - 175 continue - if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize - if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize +c if ((xj.gt.((0.5d0)*boxxsize)).or. +c & (xj.lt.((-0.5d0)*boxxsize))) then +c go to 174 +c endif +c 175 continue +c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize +c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize C Condition for being inside the proper box - if ((yj.gt.((0.5d0)*boxysize)).or. - & (yj.lt.((-0.5d0)*boxysize))) then - go to 175 - endif - 176 continue - if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize - if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize +c if ((yj.gt.((0.5d0)*boxysize)).or. +c & (yj.lt.((-0.5d0)*boxysize))) then +c go to 175 +c endif +c 176 continue +c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize +c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize C Condition for being inside the proper box - if ((zj.gt.((0.5d0)*boxzsize)).or. - & (zj.lt.((-0.5d0)*boxzsize))) then - go to 176 - endif +c if ((zj.gt.((0.5d0)*boxzsize)).or. +c & (zj.lt.((-0.5d0)*boxzsize))) then +c go to 176 +c endif C endif !endPBC condintion xj=xj-xmedi yj=yj-ymedi @@ -4077,30 +4114,37 @@ cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e yi=0.5D0*(c(2,i)+c(2,i+1)) zi=0.5D0*(c(3,i)+c(3,i+1)) C Return atom into box, boxxsize is size of box in x dimension - 134 continue - if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize - if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize +c 134 continue +c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize +c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize C Condition for being inside the proper box - if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. - & (xi.lt.((xshift-0.5d0)*boxxsize))) then - go to 134 - endif - 135 continue - if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize - if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize -C Condition for being inside the proper box - if ((yi.gt.((yshift+0.5d0)*boxysize)).or. - & (yi.lt.((yshift-0.5d0)*boxysize))) then - go to 135 - endif - 136 continue - if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize - if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize +c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. +c & (xi.lt.((xshift-0.5d0)*boxxsize))) then +c go to 134 +c endif +c 135 continue +c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize +c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize C Condition for being inside the proper box - if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. - & (zi.lt.((zshift-0.5d0)*boxzsize))) then - go to 136 - endif +c if ((yi.gt.((yshift+0.5d0)*boxysize)).or. +c & (yi.lt.((yshift-0.5d0)*boxysize))) then +c go to 135 +c c endif +c 136 continue +c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize +c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize +cC Condition for being inside the proper box +c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. +c & (zi.lt.((zshift-0.5d0)*boxzsize))) then +c go to 136 +c endif + xi=mod(xi,boxxsize) + if (xi.lt.0) xi=xi+boxxsize + yi=mod(yi,boxysize) + if (yi.lt.0) yi=yi+boxysize + zi=mod(zi,boxzsize) + if (zi.lt.0) zi=zi+boxzsize + do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) @@ -4114,30 +4158,36 @@ C Uncomment following three lines for Ca-p interactions xj=c(1,j) yj=c(2,j) zj=c(3,j) - 174 continue - if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize - if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize -C Condition for being inside the proper box - if ((xj.gt.((0.5d0)*boxxsize)).or. - & (xj.lt.((-0.5d0)*boxxsize))) then - go to 174 - endif - 175 continue - if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize - if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize +c 174 continue +c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize +c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize C Condition for being inside the proper box - if ((yj.gt.((0.5d0)*boxysize)).or. - & (yj.lt.((-0.5d0)*boxysize))) then - go to 175 - endif - 176 continue - if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize - if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize +c if ((xj.gt.((0.5d0)*boxxsize)).or. +c & (xj.lt.((-0.5d0)*boxxsize))) then +c go to 174 +c endif +c 175 continue +c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize +c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize +cC Condition for being inside the proper box +c if ((yj.gt.((0.5d0)*boxysize)).or. +c & (yj.lt.((-0.5d0)*boxysize))) then +c go to 175 +c endif +c 176 continue +c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize +c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize C Condition for being inside the proper box - if ((zj.gt.((0.5d0)*boxzsize)).or. - & (zj.lt.((-0.5d0)*boxzsize))) then - go to 176 - endif +c if ((zj.gt.((0.5d0)*boxzsize)).or. +c & (zj.lt.((-0.5d0)*boxzsize))) then +c go to 176 + xj=mod(xj,boxxsize) + if (xj.lt.0) xj=xj+boxxsize + yj=mod(yj,boxysize) + if (yj.lt.0) yj=yj+boxysize + zj=mod(zj,boxzsize) + if (zj.lt.0) zj=zj+boxzsize +c c endif xj=xj-xi yj=yj-yi zj=zj-zi @@ -4231,31 +4281,38 @@ cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e xi=0.5D0*(c(1,i)+c(1,i+1)) yi=0.5D0*(c(2,i)+c(2,i+1)) zi=0.5D0*(c(3,i)+c(3,i+1)) + xi=mod(xi,boxxsize) + if (xi.lt.0) xi=xi+boxxsize + yi=mod(yi,boxysize) + if (yi.lt.0) yi=yi+boxysize + zi=mod(zi,boxzsize) + if (zi.lt.0) zi=zi+boxzsize + C Return atom into box, boxxsize is size of box in x dimension - 134 continue - if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize - if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize +c 134 continue +c if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize +c if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize C Condition for being inside the proper box - if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. - & (xi.lt.((xshift-0.5d0)*boxxsize))) then - go to 134 - endif - 135 continue - if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize - if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize +c if ((xi.gt.((xshift+0.5d0)*boxxsize)).or. +c & (xi.lt.((xshift-0.5d0)*boxxsize))) then +c go to 134 +c endif +c 135 continue +c if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize +c if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize C Condition for being inside the proper box - if ((yi.gt.((yshift+0.5d0)*boxysize)).or. - & (yi.lt.((yshift-0.5d0)*boxysize))) then - go to 135 - endif - 136 continue - if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize - if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize +c if ((yi.gt.((yshift+0.5d0)*boxysize)).or. +c & (yi.lt.((yshift-0.5d0)*boxysize))) then +c go to 135 +c endif +c 136 continue +c if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize +c if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize C Condition for being inside the proper box - if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. - & (zi.lt.((zshift-0.5d0)*boxzsize))) then - go to 136 - endif +c if ((zi.gt.((zshift+0.5d0)*boxzsize)).or. +c & (zi.lt.((zshift-0.5d0)*boxzsize))) then +c go to 136 +c endif do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) @@ -4269,30 +4326,36 @@ C Uncomment following three lines for Ca-p interactions xj=c(1,j) yj=c(2,j) zj=c(3,j) - 174 continue - if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize - if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize + xj=mod(xj,boxxsize) + if (xj.lt.0) xj=xj+boxxsize + yj=mod(yj,boxysize) + if (yj.lt.0) yj=yj+boxysize + zj=mod(zj,boxzsize) + if (zj.lt.0) zj=zj+boxzsize +c 174 continue +c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize +c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize C Condition for being inside the proper box - if ((xj.gt.((0.5d0)*boxxsize)).or. - & (xj.lt.((-0.5d0)*boxxsize))) then - go to 174 - endif - 175 continue - if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize - if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize -C Condition for being inside the proper box - if ((yj.gt.((0.5d0)*boxysize)).or. - & (yj.lt.((-0.5d0)*boxysize))) then - go to 175 - endif - 176 continue - if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize - if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize +c if ((xj.gt.((0.5d0)*boxxsize)).or. +c & (xj.lt.((-0.5d0)*boxxsize))) then +c go to 174 +c endif +c 175 continue +c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize +c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize +cC Condition for being inside the proper box +c if ((yj.gt.((0.5d0)*boxysize)).or. +c & (yj.lt.((-0.5d0)*boxysize))) then +c go to 175 +c endif +c 176 continue +c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize +c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize C Condition for being inside the proper box - if ((zj.gt.((0.5d0)*boxzsize)).or. - & (zj.lt.((-0.5d0)*boxzsize))) then - go to 176 - endif +c if ((zj.gt.((0.5d0)*boxzsize)).or. +c & (zj.lt.((-0.5d0)*boxzsize))) then +c go to 176 +c endif xj=xj-xi yj=yj-yi zj=zj-zi -- 1.7.9.5