cleaning water

[unres4.git] / source / unres / unres.F90

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index e6c19b4..804f228 100644 (file)
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -126,7 +126,7 @@
         call exec_softreg
       else if (modecalc.eq.12) then
         call exec_MD
-        call exec_checkgrad
+!        call exec_checkgrad
       else if (modecalc.eq.14) then
         call exec_MREMD
       else
@@ -249,7 +249,10 @@
       real(kind=8) :: energy_long(0:n_ene),energy_short(0:n_ene)
       real(kind=8) :: varia(6*nres)    !(maxvar) (maxvar=6*maxres)
       real(kind=8) :: time00, evals, etota, etot, time_ene, time1
-      integer :: nharp,nft_sc,iretcode,nfun
+      integer :: nharp,nft_sc,iretcode
+#ifndef LBFGS
+      integer :: nfun
+#endif 
       integer,dimension(4,nres) :: iharp       !(4,nres/3)(4,maxres/3)
       logical :: fail
       real(kind=8) :: rms,frac,frac_nn,co
@@ -343,7 +346,13 @@
 !     call check_eint
 !        call exec_checkgrad   !el
         endif
+!        print *,'SUMSL return code is',iretcode,' eval ',nfun
+#ifdef LBFGS
+        print *,'LBFGS return code is',status,' eval ',nfun
+#else
         print *,'SUMSL return code is',iretcode,' eval ',nfun
+#endif
+
 #ifdef MPI
         evals=nfun/(MPI_WTIME()-time1)
 #endif
@@ -382,6 +391,7 @@
       use geometry_data        !include 'COMMON.GEO''COMMON.CHAIN'
 !     use REMD         !include 'COMMON.REMD'
 !     use MD           !include 'COMMON.MD'
+
       use regularize_
       use compare
       implicit none
@@ -409,7 +419,11 @@
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+#ifdef LBFGS
+      write (iout,'(a,a9)') 'LBFGS return code:',status
+#else
       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
+#endif
       return
       end subroutine exec_regularize
 !-----------------------------------------------------------------------------
@@ -494,8 +508,11 @@
       real(kind=8) :: energy_(0:n_ene)
       logical :: eof
       real(kind=8) :: etot,ene0
-      integer :: mm,imm,nft,n,iconf,nmin,i,iretcode,nfun,it,&
+      integer :: mm,imm,nft,n,iconf,nmin,i,iretcode,it,&
          nf_mcmf,j
+#ifndef LBFGS
+      integer :: nfun
+#endif 
       real(kind=8) :: rms,frac,frac_nn,co,time,ene
 
       eof=.false.