X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Ftest.F;fp=source%2Funres%2Fsrc_MD-M%2Ftest.F;h=b022b38fb1ffe909991b144b33cc92553eb7818b;hp=4c7a728b010e4ca832ef15eecefc334dc4f2a969;hb=af72f8e89a5d33f0d86ba898d6c5bbbda4b25b84;hpb=f9e536df1fd1627429123fe8990edfcdc2cc1a9a

diff --git a/source/unres/src_MD-M/test.F b/source/unres/src_MD-M/test.F
index 4c7a728..b022b38 100644
--- a/source/unres/src_MD-M/test.F
+++ b/source/unres/src_MD-M/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'
@@ -1985,7 +2029,9 @@ 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 +2054,11 @@ c
        if (debug) then
         call chainbuild
         call write_pdb(1000+in_pdb,'combined structure',0d0)
+#ifdef MPI
         time0=MPI_WTIME()
+#else
+        time0=tcpu()
+#endif
        endif
        
 c
@@ -2063,10 +2113,18 @@ 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 +2149,11 @@ c      wang=wang01
 ctest--------------------------------------------------
         
        if(debug) then
+#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 +2176,19 @@ 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 +2262,11 @@ 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 +2287,11 @@ 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 +2317,9 @@ 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 +2424,19 @@ 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 +2452,21 @@ 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 +2490,20 @@ 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 +2530,22 @@ 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
+       time0=tcpu()
+#endif
        write (iout,'(a,f6.2,f8.2,a)') 
      &        '  Time for dist min.',time1-time0,
      &         nfun/(time1-time0),'  eval/s'
@@ -2454,13 +2566,21 @@ 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 +2597,9 @@ 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'
@@ -2635,7 +2757,9 @@ 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'