X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=0e924f7171a12cec203fe6e1de9adab17446d445;hb=3fd69a41cf75b35e1e548083592cbf11b98d33f7;hp=83d9588be7746504cf078e58d7e7976b0fc7147d;hpb=e39b9b369e87de20bb1826764be18633ea348f58;p=unres.git diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F index 83d9588..0e924f7 100644 --- a/source/unres/src_MD-M/unres.F +++ b/source/unres/src_MD-M/unres.F @@ -52,10 +52,11 @@ c call memmon_print_usage() call init_task if (me.eq.king) - & write(iout,*)'### LAST MODIFIED 4/25/08 7:29PM by adam' + & write(iout,*)'### LAST MODIFIED 11/22/15 10:36PM by czarek' if (me.eq.king) call cinfo C Read force field parameters and job setup data call readrtns + call flush(iout) C if (me.eq.king .or. .not. out1file) then write (iout,'(2a/)') @@ -136,15 +137,9 @@ c-------------------------------------------------------------------------- include 'COMMON.SETUP' include 'COMMON.CONTROL' include 'COMMON.IOUNITS' -c if (me.eq.king .or. .not. out1file) then -c write (iout,*) "Calling chainbuild" -c call flush(iout) -c endif + if (me.eq.king .or. .not. out1file) + & write (iout,*) "Calling chainbuild" call chainbuild -c if (me.eq.king .or. .not. out1file) then -c write (iout,*) "Calling MD" -c call flush(iout) -c endif call MD return end @@ -201,13 +196,20 @@ c--------------------------------------------------------------------------- double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) double precision varia(maxvar) - if (indpdb.eq.0) call chainbuild + if (indpdb.eq.0) call chainbuild + print *,'dc',c(1,1) + if (indpdb.ne.0) then + dc(1,0)=c(1,1) + dc(2,0)=c(2,1) + dc(3,0)=c(3,1) + endif #ifdef MPI time00=MPI_Wtime() #else time00=tcpu() #endif call chainbuild_cart + print *,'dc',dc(1,0),dc(2,0),dc(3,0) if (split_ene) then print *,"Processor",myrank," after chainbuild" icall=1 @@ -236,7 +238,9 @@ c--------------------------------------------------------------------------- etot =etota call enerprint(energy(0)) call hairpin(.true.,nharp,iharp) + print *,'after hairpin' call secondary2(.true.) + print *,'after secondary' if (minim) then crc overlap test if (overlapsc) then @@ -280,8 +284,10 @@ crc overlap test #endif print *,'# eval/s',evals print *,'refstr=',refstr - call hairpin(.true.,nharp,iharp) + call hairpin(.false.,nharp,iharp) + print *,'after hairpin' call secondary2(.true.) + print *,'after secondary' call etotal(energy(0)) etot = energy(0) call enerprint(energy(0)) @@ -724,10 +730,12 @@ c enddo c do j=1,3 c dc(j,0)=ran_number(-0.2d0,0.2d0) c enddo + if (constr_homology.eq.0) then usampl=.true. totT=1.d0 eq_time=0.0d0 call read_fragments + endif call chainbuild_cart call cartprint call intout @@ -739,8 +747,6 @@ c enddo print *,'icheckgrad=',icheckgrad goto (10,20,30) icheckgrad 10 call check_ecartint - write(iout,*) "kupadupa" - call check_ecartint return 20 call check_cartgrad return