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'
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'
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'
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'
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'
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'
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'
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'
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'
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'
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
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
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
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'
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
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))
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
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
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'
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))
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'
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
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'
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'
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'
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'
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'
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
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'
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