X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2Ftest.F;h=a065af91867bb7605cb74945ab82dd50bf6075db;hb=5e13bfdf2c98103be8166d5d2bbf9269c40e63a4;hp=4c7a728b010e4ca832ef15eecefc334dc4f2a969;hpb=f0ab76db798e4461535a3ce519bf1188744a7d9b;p=unres.git diff --git a/source/unres/src_CSA/test.F b/source/unres/src_CSA/test.F index 4c7a728..a065af9 100644 --- a/source/unres/src_CSA/test.F +++ b/source/unres/src_CSA/test.F @@ -1,7 +1,9 @@ subroutine test implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -116,7 +118,9 @@ c call write_pdb(999,'full min',etot) subroutine test_n16 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -157,13 +161,21 @@ c call geom_to_var(nvar,var) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -296,7 +308,9 @@ c------------------------------------------ subroutine test11 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -955,13 +969,21 @@ c c call contact_cp_min(varia,ifun,iconf,linia,debug) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ifun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -994,7 +1016,9 @@ c-------------------------------------------------------- subroutine test3 implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -1143,13 +1167,21 @@ cd-------------------------- c call contact_cp_min(varia,ieval,in_pdb,linia,debug) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -1177,7 +1209,9 @@ c subroutine test__ implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -1278,13 +1312,21 @@ c------------------------------------------------------- ifun=-1 call contact_cp(varia,varia2,iff,ifun,7) if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,varia,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ifun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -1666,7 +1708,9 @@ c----------------------------------------------------------- subroutine contact_cp2(var,var2,iff,ieval,in_pdb) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.SBRIDGE' include 'COMMON.FFIELD' include 'COMMON.IOUNITS' @@ -1725,15 +1769,11 @@ c----------------------------------------------------------- enddo call chainbuild -cd call write_pdb(3,'combined structure',0d0) -cd time0=MPI_WTIME() NX=NRES-3 NY=((NRES-4)*(NRES-5))/2 call distfit(.true.,200) -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec' ipot0=ipot maxmin0=maxmin @@ -1744,13 +1784,9 @@ cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec' maxmin=2000 maxfun=5000 call geom_to_var(nvar,var) -cd time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, -cd & nfun/(time1-time0),' SOFT eval/s' call var_to_geom(nvar,var) call chainbuild @@ -1789,19 +1825,9 @@ cd call write_pdb(in_pdb,linia,etot) ipot=ipot0 maxmin=maxmin0 maxfun=maxfun0 -cd time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) -cd write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun ieval=nfun -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for DIST min.',time1-time0, -cd & nfun/(time1-time0),' eval/s' -cd call var_to_geom(nvar,var) -cd call chainbuild -cd call write_pdb(6,'dist structure',etot) - - nhpb= nhpb0 link_start=1 link_end=nhpb @@ -1985,7 +2011,9 @@ c output : var,ieval c implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.SBRIDGE' include 'COMMON.FFIELD' include 'COMMON.IOUNITS' @@ -2008,7 +2036,11 @@ c if (debug) then call chainbuild call write_pdb(1000+in_pdb,'combined structure',0d0) - time0=MPI_WTIME() +#ifdef MPI + time0=MPI_WTIME() +#else + time0=tcpu() +#endif endif c @@ -2063,10 +2095,18 @@ cd call etotal(energy(0)) cd call enerprint(energy(0)) cd call check_eint +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif cdtest call minimize(etot,var,iretcode,nfun) cdtest write(iout,*)'SUMSL return code is',iretcode,' eval SDIST',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif cd call etotal(energy(0)) cd call enerprint(energy(0)) @@ -2091,7 +2131,11 @@ c wang=wang01 ctest-------------------------------------------------- if(debug) then - time1=MPI_WTIME() +#ifdef MPI + time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,a)')' Time for distfit ',time1-time0,' sec' call write_pdb(2000+in_pdb,'distfit structure',0d0) endif @@ -2114,11 +2158,19 @@ c cde change=reduce(var) cde if (check_var(var,info)) write(iout,*) 'error before soft' +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, & nfun/(time1-time0),' SOFT eval/s' if (debug) then @@ -2192,7 +2244,11 @@ c switch off freezing of 2D and c run full UNRES optimization with constrains c mask_r=.false. +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif cde change=reduce(var) cde if (check_var(var,info)) then cde write(iout,*) 'error before dist' @@ -2213,7 +2269,11 @@ cde endif write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun ieval=ieval+nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for dist min.',time1-time0, & nfun/(time1-time0),' eval/s' cde call etotal(energy(0)) @@ -2239,7 +2299,9 @@ c-------------------------------------------------------- subroutine softreg implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' @@ -2344,11 +2406,19 @@ c maxmin=2000 maxfun=4000 call geom_to_var(nvar,var) +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, & nfun/(time1-time0),' SOFT eval/s' if (debug) then @@ -2364,13 +2434,21 @@ c wang=wang0 maxmin=maxmin0 maxfun=maxfun0 +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL MASK DIST return code is',iretcode, & ' eval ',nfun ieval=nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)') & ' Time for mask dist min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2394,12 +2472,20 @@ c wstrain=wstrain0 +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'SUMSL MASK return code is',iretcode,' eval ',nfun ieval=ieval+nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for mask min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2426,14 +2512,22 @@ c wstrain=wstrain0/ico +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=nfun +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)') & ' Time for dist min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2454,13 +2548,21 @@ c c if (minim) then +#ifdef MPI time0=MPI_WTIME() +#else + time0=tcpu() +#endif call minimize(etot,var,iretcode,nfun) write(iout,*)'------------------------------------------------' write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, & '+ DIST eval',ieval +#ifdef MPI time1=MPI_WTIME() +#else + time1=tcpu() +#endif write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, & nfun/(time1-time0),' eval/s' @@ -2477,7 +2579,9 @@ c subroutine beta_slide(i1,i2,i3,i4,i5,ieval,ij) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -2596,19 +2700,11 @@ cd print *,i,j wstrain=wstrain0/ico -cv time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=ieval+nfun -cv time1=MPI_WTIME() -cv write (iout,'(a,f6.2,f8.2,a)') -cv & ' Time for dist min.',time1-time0, -cv & nfun/(time1-time0),' eval/s' -cv call var_to_geom(nvar,var) -cv call chainbuild -cv call write_pdb(ij*100+ico,'dist cons',etot) enddo c @@ -2635,7 +2731,9 @@ cd print *,nft_sc,etot subroutine beta_zip(i1,i2,ieval,ij) implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.INTERACT' @@ -2677,16 +2775,11 @@ c do ico=1,5 wstrain=wstrain0/ico -cv time0=MPI_WTIME() call minimize(etot,var,iretcode,nfun) write(iout,'(a10,f6.3,a14,i3,a6,i5)') & ' SUMSL DIST',wstrain,' return code is',iretcode, & ' eval ',nfun ieval=ieval+nfun -cv time1=MPI_WTIME() -cv write (iout,'(a,f6.2,f8.2,a)') -cv & ' Time for dist min.',time1-time0, -cv & nfun/(time1-time0),' eval/s' c do not comment the next line call var_to_geom(nvar,var) cv call chainbuild