Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_CSA / test.F

diff --git a/source/unres/src_CSA/test.F b/source/unres/src_CSA/test.F
index 4c7a728..a065af9 100644 (file)
--- 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