Commit Adam 6/29/2014

diff --git a/PARAM/scinter_GB_ext.parm b/PARAM/scinter_GB_ext.parm
index bbb6d91..7f3e726 100644 (file)
--- a/PARAM/scinter_GB_ext.parm
+++ b/PARAM/scinter_GB_ext.parm
@@ -1,109 +1,136 @@
-           4           6
+4  6
         5.6053537261        6.2200032154        6.2159898496        6.4386968963
         6.2098101231        5.9596374798        5.4310222662        4.8790085257
         5.2638423822        5.4961954124        4.2928124162        4.3582250540
         4.2667755921        3.6813845958        3.5405429647        3.7026985912
         4.7177596156        3.3811992227        3.7936085458        4.5157490585
-        6.2200032154        5.4310222662        5.2638423822        5.2638423822
+        6.2200032154        6.2159898496        5.2638423822        5.2638423822
+
         6.6296746680        6.6717260508        6.8168876945        6.8378960152
         6.3512039986        6.1425192423        5.5200206406        5.4858936024
         4.9382573262        4.2795129166        4.0534857018        4.2086428525
         3.5388086279        3.4209730327        2.7995744193        4.8164268553
         3.8790755071        3.5878262177        4.6457432555        6.6296746680
-        6.1425192423        5.4858936024        5.4858936024
+        6.6717260508        5.4858936024        5.4858936024
+
         6.6424306340        6.9715947250        6.9241225787        6.5291325353
         6.1394821460        5.4415971840        5.2914044780        4.7881880526
         4.1302408718        3.9405275117        3.9022731880        3.6078928145
         3.0809713206        3.0182595342        4.7935507272        3.8711928134
-        3.6826168780        4.4872661030        6.6717260508        6.1394821460
+        3.6826168780        4.4872661030        6.6717260508        6.6424306340
         5.2914044780        5.2914044780
+
         7.3271707934        7.2970176793        7.0494948235        6.2565687662
         5.8133715113        5.8845382769        5.3463553241        4.7146928716
         4.4864793359        4.3092352779        3.6928361281        4.0100566871
         3.6584608489        4.5901676001        4.4681844010        4.6334334282
-        4.9023945082        6.8168876945        6.2565687662        5.8845382769
+        4.9023945082        6.8168876945        6.9715947250        5.8845382769
         5.8845382769
+
         7.0106342493        6.8341607204        6.2047876082        5.5802122247
         5.6716968726        5.2011344932        4.1966522349        4.2383931955
         3.8954073453        3.5679086118        3.1136348127        2.7622561241
         4.5092053374        4.0238412606        3.9799853578        4.8087180377
-        6.8378960152        6.2047876082        5.6716968726        5.6716968726
+        6.8378960152        6.9241225787        5.6716968726        5.6716968726
+
         6.5353606708        5.8844482033        5.1100976261        5.5515360893
         4.9587559238        4.2030790774        4.0351600709        3.6506289806
         3.4640416936        3.1611022087        2.7976192835        4.0422832763
         3.4415952740        3.8620694983        4.5934246009        6.3512039986
-        5.8844482033        5.5515360893        5.5515360893
+        6.5291325353        5.5515360893        5.5515360893
+
         5.2828811325        4.8298466315        4.7575327777        4.7249779042
         3.5656384285        3.5613366567        3.9273045564        3.7664779118
         3.5861699761        3.5523191627        4.6508672463        4.2424308260
-        4.0987727783        4.5079669929        6.1425192423        5.2828811325
+        4.0987727783        4.5079669929        6.1425192423        6.1394821460
         4.7575327777        4.7575327777
-        4.2222645754        4.1627149417        3.9786372270        3.1623319201
+
+        4.2222645754        4.1627149417        3.9786372270        3.1623319201 
         2.9379696734        3.1365985188        2.8025851476        2.6576343487
         2.8733395837        3.8785891655        3.4443068252        3.4405132673
-        4.0915305763        5.5200206406        4.8298466315        4.1627149417
+        4.0915305763        5.5200206406        5.4415971840        4.1627149417
         4.1627149417
+
         4.3860654351        3.6520014167        3.0264937881        2.5680579493
         2.5001857370        2.1393094782        1.4707077389        1.7373181916
         3.1045342752        2.0152329038        1.8196209136        3.6395852546
-        5.4858936024        4.7575327777        4.3860654351        4.3860654351
+        5.4858936024        5.2914044780        4.3860654351        4.3860654351
+
         2.5016557935        2.7879606493        2.1424756816        1.0741544747
-        1.3236438850       -0.2712356678        0.7613312181        2.8627348285
-        1.5002127649       -0.2392577636        3.5381128985        4.9382573262
-        4.7249779042        3.6520014167        3.6520014167
+        1.3236438850        -.2712356678         .7613312181        2.8627348285
+        1.5002127649        -.2392577636        3.5381128985        4.9382573262
+        4.7881880526        3.6520014167        3.6520014167
+
         2.2903847447        2.2466771550        1.5053607856        1.4031797188
-        0.9676209687        1.3075541842        2.8595118604        1.9833053538
-       -0.0085773647        2.9557553666        4.2795129166        3.5656384285
+         .9676209687        1.3075541842        2.8595118604        1.9833053538
+        -.0085773647        2.9557553666        4.2795129166        4.1302408718
         3.0264937881        3.0264937881
-        1.2800038243        0.7689806100        0.9119606366       -0.0744371793
-        0.3669965427        2.4288563200        1.4975482174       -0.2134101897
-        2.9415021479        4.0534857018        3.5613366567        2.5680579493
+
+        1.2800038243         .7689806100         .9119606366        -.0744371793
+         .3669965427        2.4288563200        1.4975482174        -.2134101897
+        2.9415021479        4.0534857018        3.9405275117        2.5680579493
         2.5680579493
-       -0.6792428859        0.4532383239       -0.7590387660       -0.3617034846
-        1.6803275058        0.6775209988       -0.5354837468        2.6208591363
-        4.2086428525        3.9273045564        2.5001857370        2.5001857370
-        0.4136122500       -0.1637152873        0.2212564728        2.1287126020
-        0.3896388275       -0.2354089650        2.3255326077        3.5388086279
-        3.7664779118        2.1393094782        2.1393094782
+
+        -.6792428859         .4532383239        -.7590387660        -.3617034846
+        1.6803275058         .6775209988        -.5354837468        2.6208591363
+        4.2086428525        3.9022731880        2.5001857370        2.5001857370
+
+         .4136122500        -.1637152873         .2212564728        2.1287126020 
+         .3896388275        -.2354089650        2.3255326077        3.5388086279
+        3.6078928145        2.1393094782        2.1393094782
+
        -3.5193531074       -2.0157307929        1.8355926160        2.7489174124
-        2.0098391558        1.7975718667        3.4209730327        3.5861699761
+        2.0098391558        1.7975718667        3.4209730327        3.0809713206
         1.4707077389        1.4707077389
+
        -1.3532688232        2.5504275249        2.8202873790        1.6253609671
-        1.8625091247        2.7995744193        3.5523191627        1.7373181916
+        1.8625091247        2.7995744193        3.0182595342        1.7373181916
         1.7373181916
-        3.7292778697        2.2944436481       -0.0303565255        3.1115776177
-        4.8164268553        4.6508672463        3.1045342752        3.1045342752
-       -0.0827362961       -1.6043113182        2.4439837435        3.8790755071
-        4.2424308260        2.0152329038        2.0152329038
-       -4.3897783280        2.3664634533        3.5878262177        4.0987727783
+
+        3.7292778697        2.2944436481        -.0303565255        3.1115776177
+        4.8164268553        4.7935507272        3.1045342752        3.1045342752
+
+        -.0827362961       -1.6043113182        2.4439837435        3.8790755071
+        3.8711928134        2.0152329038        2.0152329038
+
+       -4.3897783280        2.3664634533        3.5878262177        3.6826168780
         1.8196209136        1.8196209136
-        4.1927969260        4.6457432555        4.5079669929        3.6395852546
+
+        4.1927969260        4.6457432555        4.4872661030        3.6395852546
         3.6395852546
-        6.6296746680        6.1425192423        5.4858936024        5.4858936024
-        5.2828811325        4.7575327777        4.7575327777
+
+        6.6296746680        6.6717260508        5.4858936024        5.4858936024
+
+        6.6424306340        5.2914044780        5.2914044780
+
         4.3860654351        4.3860654351
-        4.3860654351
-        2.9664647229        2.8819636737        3.0210738150        2.8414286152
-        2.4773438660        2.4611943788        2.4653201213        2.4925087371
-        2.5734767751        2.4564026744        2.4847825281        2.4889289233
-        2.5089517645        2.5083338383        2.4220622723        2.2714609770
-        2.4520703089        2.7026129788        4.9272154761        5.1054284230
-        2.8819636737        2.4653201213        2.5734767751        2.5734767751
-        4.2073516165        4.8513972837        2.7848875293        3.5829861634
-        7.8660217576        7.4299209847        1.9625939832        0.7987769569
-        4.0580899681        1.8889021032        3.1987197026        3.2673274538
-        2.6848131904        2.0043027404        6.2446341910        8.1959452095
-       13.4748295858        2.6632376837        0.8699023011        1.0540660014
-        4.8513972837        1.9625939832        4.0580899681        4.0580899681
-        0.9385909298        1.0263274101        1.0835277045        1.0543183886
-        0.7888686996        0.8989305833        1.0039962875        1.2427518128
-        0.8932801724        0.9173928990        1.6157695657        1.4315860373
-        2.0498317879        1.4199615546        0.9933677971        1.4319625600
-       27.4951763288        0.7788025286        0.0103697556        0.0611385674
-        1.0263274101        1.0039962875        0.8932801724        0.8932801724
-        0.0448303346        0.0392831782        0.0854166338        0.0398896619
-        0.0249496569        0.0232410908        0.0861379100       -0.0754794185
-       -0.0266146021       -0.0163429099        0.0572167103       -0.0468608825
-        0.0151048455        0.0084963678        0.0278930397        0.0076922911
-        0.1033536738       -0.0098256036        0.0000000000        0.0000000000
-        0.0392831782        0.0861379100       -0.0266146021       -0.0266146021
+    
+        4.3860654351       
+
+        2.6748060017        2.7338810145        2.9664647229        2.8819636737
+        3.0210738150        2.8414286152        2.4773438660        2.4611943788
+        2.4653201213        2.4925087371        2.5734767751        2.4564026744
+        2.4847825281        2.4889289233        2.5089517645        2.5083338383
+        2.4220622723        2.2714609770        2.4520703089        2.7026129788 
+        2.7338810145        2.9664647229        2.4653201213        2.4653201213 
+
+        4.9272154761        5.1054284230        4.2073516165        4.8513972837
+        2.7848875293        3.5829861634        7.8660217576        7.4299209847
+        1.9625939832         .7987769569        4.0580899681        1.8889021032  
+        3.1987197026        3.2673274538        2.6848131904        2.0043027404
+        6.2446341910        8.1959452095       13.4748295858        2.6632376837
+        5.1054284230        4.2073516165        1.9625939832        1.9625939832
+
+         .8699023011        1.0540660014         .9385909298        1.0263274101
+        1.0835277045        1.0543183886         .7888686996         .8989305833
+        1.0039962875        1.2427518128         .8932801724         .9173928990
+        1.6157695657        1.4315860373        2.0498317879        1.4199615546
+         .9933677971        1.4319625600       27.4951763288         .7788025286
+        1.0540660014         .9385909298        1.0039962875        1.0039962875
+
+         .0103697556         .0611385674         .0448303346         .0392831782
+         .0854166338         .0398896619         .0249496569         .0232410908
+         .0861379100        -.0754794185        -.0266146021        -.0163429099
+         .0572167103        -.0468608825         .0151048455         .0084963678
+         .0278930397         .0076922911         .1033536738        -.0098256036
+         .0611385674         .0448303346         .0861379100         .0861379100

diff --git a/source/cluster/wham/src-restraint/readrtns.F b/source/cluster/wham/src-restraint/readrtns.F
index 7112c47..30f5009 100644 (file)
--- a/source/cluster/wham/src-restraint/readrtns.F
+++ b/source/cluster/wham/src-restraint/readrtns.F
@@ -861,19 +861,19 @@ c====-------------------------------------------------------------------
 
           model_ki_dist="model"//kic2//".dist"
           model_ki_angle="model"//kic2//".angle"
-        open (ientin,file=model_ki_dist,status='old')
+        open (imol2,file=model_ki_dist,status='old')
         do irec=1,maxdim !petla do czytania wiezow na odleglosc
-          read (ientin,*,end=1401) i, j, odl_temp(i+nnt-1,j+nnt-1,ki),
+          read (imol2,*,end=1401) i, j, odl_temp(i+nnt-1,j+nnt-1,ki),
      &       sigma_odl_temp(i+nnt-1,j+nnt-1,ki)
           odl_temp(j+nnt-1,i+nnt-1,ki)=odl_temp(i+nnt-1,j+nnt-1,ki)
           sigma_odl_temp(j+nnt-1,i+nnt-1,ki)=
      &     sigma_odl_temp(i+nnt-1,j+nnt-1,ki)
         enddo
  1401 continue
-        close (ientin)
-        open (ientin,file=model_ki_angle,status='old')
+        close (imol2)
+        open (imol2,file=model_ki_angle,status='old')
         do irec=1,maxres-3 !petla do czytania wiezow na katy torsyjne
-          read (ientin,*,end=1402) i, j, k,l,dih(ki,i+nnt-1),
+          read (imol2,*,end=1402) i, j, k,l,dih(ki,i+nnt-1),
      &      sigma_dih(ki,i+nnt-1)
           write (iout,*) i, j, k,l,dih(ki,i+nnt-1),
      &      sigma_dih(ki,i+nnt-1)
@@ -881,7 +881,7 @@ c====-------------------------------------------------------------------
           sigma_dih(ki,i+nnt-1)=1.0d0/sigma_dih(ki,i+nnt-1)**2
         enddo
  1402 continue
-        close (ientin)
+        close (imol2)
       enddo
       ii=0
       write (iout,*) "nnt",nnt," nct",nct

diff --git a/source/unres/src_MD-M-newcorr/energy_p_new-sep_barrier.F b/source/unres/src_MD-M-newcorr/energy_p_new-sep_barrier.F
index 6592ace..5f9a128 100644 (file)
--- a/source/unres/src_MD-M-newcorr/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M-newcorr/energy_p_new-sep_barrier.F
@@ -1352,7 +1352,8 @@ C-------------------------------------------------------------------------------
       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
-     &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+     &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij1(4),gmuji1(4),
+     &    gmuij2(4),gmuji2(4)
       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
      &    num_conti,j1,j2
@@ -1582,6 +1583,14 @@ C
             do l=1,2
               kkk=kkk+1
               muij(kkk)=mu(k,i)*mu(l,j)
+#ifdef NEWCORR
+             gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
+c             write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
+             gmuij2(kkk)=gUb2(k,i)*mu(l,j)
+             gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
+c             write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
+             gmuji2(kkk)=mu(k,i)*gUb2(l,j)
+#endif
             enddo
           enddo  
 cd         write (iout,*) 'EELEC: i',i,' j',j
@@ -1748,7 +1757,40 @@ C Contribution to the local-electrostatic energy coming from the i-j pair
           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
      &     +a33*muij(4)
 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
+C Calculate patrial derivative for theta angle
+#ifdef NEWCORR
+         geel_loc_ij=a22*gmuij1(1)
+     &     +a23*gmuij1(2)
+     &     +a32*gmuij1(3)
+     &     +a33*gmuij1(4)
+c         write(iout,*) "derivative over thatai"
+c         write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
+c     &   a33*gmuij1(4)
+         gloc(nphi+i,icg)=gloc(nphi+i,icg)+
+     &      geel_loc_ij*wel_loc
+c         write(iout,*) "derivative over thatai-1"
+c         write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
+c     &   a33*gmuij2(4)
+         geel_loc_ij=a22*gmuij2(1)+a23*gmuij2(2)+a32*gmuij2(3)
+     &     +a33*gmuij2(4)
+         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
+     &      geel_loc_ij*wel_loc
+         geel_loc_ji=a22*gmuji1(1)+a23*gmuji1(2)+a32*gmuji1(3)
+     &     +a33*gmuji1(4)
+c         write(iout,*) "derivative over thataj"
+c         write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
+c     &   a33*gmuji1(4)
 
+         gloc(nphi+j,icg)=gloc(nphi+j,icg)+
+     &      geel_loc_ji*wel_loc
+         geel_loc_ji=a22*gmuji2(1)+a23*gmuji2(2)+a32*gmuji2(3)
+     &     +a33*gmuji2(4)
+c         write(iout,*) "derivative over thataj-1"
+c         write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
+c     &   a33*gmuji2(4)
+         gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
+     &      geel_loc_ji*wel_loc
+#endif
           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
      &            'eelloc',i,j,eel_loc_ij
 

diff --git a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
index 97c4144..c9140a6 100644 (file)
--- a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
@@ -710,7 +710,6 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -719,7 +718,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
         do i=1,nres
          do j=1,3
           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
@@ -739,7 +737,6 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -748,7 +745,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -5808,7 +5804,7 @@ c----------------------------------------------------------------------------
       logical lprn
 C Set lprn=.true. for debugging
       lprn=.false.
-c     lprn=.true.
+c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 
@@ -5856,12 +5852,12 @@ C
 C Subtract the constant term
         etors=etors-v0(itori,itori1,iblock)
           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
-     &         'etor',i,etors_ii-v0(itori,itori1,iblock)
+     &         'etor',i,etors_ii
         if (lprn)
-     &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+     &  write (iout,'(2(a3,2x,i3,2x),2i3,f10.2,6f8.3/36x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1,iblock),j=1,6),
-     &  (v2(j,itori,itori1,iblock),j=1,6)
+     &  rad2deg*phii,
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo

diff --git a/source/unres/src_MD-M-newcorr/geomout.F b/source/unres/src_MD-M-newcorr/geomout.F
index c6a3944..b5d8732 100644 (file)
--- a/source/unres/src_MD-M-newcorr/geomout.F
+++ b/source/unres/src_MD-M-newcorr/geomout.F
@@ -206,7 +206,7 @@ c------------------------------------------------------------------------
      & '       Phi','       Dsc','     Alpha','      Omega'
       do i=1,nres
        iti=itype(i)
-        write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
+        write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i+1),
      &     rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
      &     rad2deg*omeg(i)
       enddo

diff --git a/source/wham/src-M-NEWCORR/DIMENSIONS.FREE b/source/wham/src-M-NEWCORR/DIMENSIONS.FREE
index 691d9b2..2ccf317 100644 (file)
--- a/source/wham/src-M-NEWCORR/DIMENSIONS.FREE
+++ b/source/wham/src-M-NEWCORR/DIMENSIONS.FREE
@@ -4,7 +4,7 @@
       integer MaxSlice
       parameter (Max_Parm=1)
       parameter (MaxQ=1,MaxQ1=MaxQ+2)
-      parameter(MaxR=1,MaxT_h=32)
+      parameter(MaxR=4,MaxT_h=32)
       parameter(MaxSlice=40)
       integer MaxN
       parameter (MaxN=100)

diff --git a/source/wham/src-M-NEWCORR/Makefile-ifort-MPICH b/source/wham/src-M-NEWCORR/Makefile-ifort-MPICH
index 866565f..7abfc9d 100644 (file)
--- a/source/wham/src-M-NEWCORR/Makefile-ifort-MPICH
+++ b/source/wham/src-M-NEWCORR/Makefile-ifort-MPICH
@@ -1,8 +1,8 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 BIN = /users/adam/unres/bin/wham
 FC= ifort
-#OPT = -mcmodel=medium -O3 -ip -w
-OPT = -mcmodel=medium -g -CA -CB
+OPT = -mcmodel=medium -O3 -ip -w
+#OPT = -mcmodel=medium -g -CA -CB
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
 

diff --git a/source/wham/src-M-NEWCORR/enecalc1.F b/source/wham/src-M-NEWCORR/enecalc1.F
index 8e4fa74..4372c6f 100644 (file)
--- a/source/wham/src-M-NEWCORR/enecalc1.F
+++ b/source/wham/src-M-NEWCORR/enecalc1.F
@@ -33,7 +33,7 @@
       double precision rmsnat,gyrate
       external rmsnat,gyrate
       double precision tole /1.0d-1/
-      integer i,itj,ii,iii,j,k,l,licz
+      integer i,itj,ii,iii,j,k,l,licz,itmp
       integer ir,ib,ipar,iparm
       integer iscor,islice
       real*4 csingle(3,maxres2)
@@ -157,15 +157,23 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
         call etotal(energia(0),fT)
 #ifdef DEBUG
         write (iout,*) "Conformation",i
-          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
-          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+c         write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+c         write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
-        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
-        write (iout,*) "ftors",ftors
-        call briefout(i,energia(0))
-        temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
-        write (iout,*) "temp", temp
-        call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
+c       write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
+c       write (iout,*) "ftors",ftors
+       itmp=igeom
+       igeom=iout
+       call cartout(i)
+c       call briefout(i,energia(0))
+       igeom=itmp
+       call intout
+c       temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
+c       write (iout,*) "temp", temp
+       itmp=ipdb
+       ipdb=iout
+       call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
+       ipdb=itmp
 #endif
         if (energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
@@ -202,10 +210,15 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
 c              call intout
+#ifdef DEBUG
+              itmp=ipdb
+              ipdb=iout
               call pdbout(indstart(me1)+iii,
      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
      &energia(0),eini,0.0d0,0.0d0)
+              ipdb=itmp
               call enerprint(energia(0),fT)
+#endif
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"

diff --git a/source/wham/src-M-NEWCORR/energy_p_new.F b/source/wham/src-M-NEWCORR/energy_p_new.F
index 0dddd7f..917b6a6 100644 (file)
--- a/source/wham/src-M-NEWCORR/energy_p_new.F
+++ b/source/wham/src-M-NEWCORR/energy_p_new.F
@@ -1718,8 +1718,8 @@ c       write (iout,*) 'theta=', theta(i-1)
           iti1=ntortyp+1
         endif
 cd        write (iout,*) '*******i',i,' iti1',iti
-cd        write (iout,*) 'b1',b1(:,iti)
-cd        write (iout,*) 'b2',b2(:,iti)
+cd        write (iout,*) 'b1',b1(:,i-2)
+cd        write (iout,*) 'b2',b2(:,i-2)
 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
 c        print *,"itilde1 i iti iti1",i,iti,iti1
         if (i .gt. iatel_s+2) then
@@ -4362,7 +4362,6 @@ C-----------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.TORCNSTR'
-      logical lprn
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
@@ -4447,10 +4446,11 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.TORCNSTR'
-      logical lprn
+      logical lprn,energy_dec
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
+      energy_dec=.false.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
@@ -4465,6 +4465,7 @@ c      lprn=.true.
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
+        etors_ii=0.0d0
 C Regular cosine and sine terms
         do j=1,nterm(itori,itori1,iblock)
           v1ij=v1(j,itori,itori1,iblock)
@@ -4472,6 +4473,8 @@ C Regular cosine and sine terms
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
+          if (energy_dec) etors_ii=etors_ii+
+     &      v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
 C Lorentz terms
@@ -4488,16 +4491,19 @@ C
           pom=vl2ij*cosphi+vl3ij*sinphi
           pom1=1.0d0/(pom*pom+1.0d0)
           etors=etors+vl1ij*pom1
-c          if (energy_dec) etors_ii=etors_ii+
-c     &                vl1ij*pom1
+          if (energy_dec) etors_ii=etors_ii+
+     &                vl1ij*pom1
           pom=-pom*pom1*pom1
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
         etors=etors-v0(itori,itori1,iblock)
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &       'etor',i,etors_ii
         if (lprn)
-     &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+     &  write (iout,'(2(a3,2x,i3,2x),2i3,f10.2,6f8.3/36x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+     &  rad2deg*phii,
      &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
@@ -4550,8 +4556,8 @@ C 6/23/01 Compute double torsional energy
       include 'COMMON.TORCNSTR'
       logical lprn
 C Set lprn=.true. for debugging
-      lprn=.false.
-c     lprn=.true.
+c      lprn=.false.
+      lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
         if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1

diff --git a/source/wham/src-M-NEWCORR/geomout.F b/source/wham/src-M-NEWCORR/geomout.F
index 0f729e4..28e1fa7 100644 (file)
--- a/source/wham/src-M-NEWCORR/geomout.F
+++ b/source/wham/src-M-NEWCORR/geomout.F
@@ -156,9 +156,9 @@ c---------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       print '(a,i5)',intname,igeom
 #if defined(AIX) || defined(PGI)
-      open (igeom,file=intname,position='append')
+c      open (igeom,file=intname,position='append')
 #else
-      open (igeom,file=intname,access='append')
+c      open (igeom,file=intname,access='append')
 #endif
       iii=igeom
       igeom=iout
@@ -175,9 +175,37 @@ c     if (nvar.gt.nphi+ntheta) then
         write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
         write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
 c     endif
-      close(igeom)
+c      close(igeom)
   180 format (I5,F12.3,I2,9(1X,2I3))
   190 format (3X,11(1X,2I3))
   200 format (8F10.4)
       return
       end
+c----------------------------------------------------------------
+      subroutine cartout(i)
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'DIMENSIONS.ZSCOPT'
+      include 'COMMON.CHAIN'
+      include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.HEADER'
+      include 'COMMON.SBRIDGE'
+      double precision time
+#if defined(AIX) || defined(PGI)
+c      open(igeom,file=cartname,position="append")
+#else
+c      open(igeom,file=cartname,access="append")
+#endif
+      write (igeom,'("Conformation",i10)') i
+      write (igeom,'(i4,$)')
+     &   nss,(ihpb(j),jhpb(j),j=1,nss)
+      write(igeom,*) 
+      write (igeom,'(8f10.5)')
+     & ((c(k,j),k=1,3),j=1,nres),
+     & ((c(k,j+nres),k=1,3),j=nnt,nct)
+c      close(igeom)
+      return
+      end
+

diff --git a/source/wham/src-M-NEWCORR/parmread.F b/source/wham/src-M-NEWCORR/parmread.F
index 34d68d1..3a6b14c 100644 (file)
--- a/source/wham/src-M-NEWCORR/parmread.F
+++ b/source/wham/src-M-NEWCORR/parmread.F
@@ -917,7 +917,7 @@ c        write(iout,*) "TU DOCHODZE"
       enddo
 c      lprint=.true.
       if (lprint) then
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         write (iout,*) 'Type',i
         write (iout,*) 'BNEW1(1)'
         write (iout,*) (BNEW1(ii,1,i),ii=1,3)

diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile
deleted file mode 100644 (file)
index 11aac6cf3b4f47049e6928b97a7d991fd5ad38fe..0000000000000000000000000000000000000000
--- a/source/wham/src-M/Makefile
+++ /dev/null
@@ -1,76 +0,0 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN = ../bin
-CC = cc
-FC = ifort
-#OPT = -O3 -ip -w
-OPT = -g -CB
-FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include
-#FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a 
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV
-CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA 
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI
-#CPPFLAGS = -DMPI -DLINUX -DUNRES
-
-.f.o:
-       ${FC} ${FFLAGS} $*.f
-
-.F.o:
-       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
-all: make_dbase
-
-objects = \
-       wham_multparm.o \
-       bxread.o \
-       xread.o \
-       cxread.o \
-       enecalc1.o \
-       energy_p_new.o \
-       gnmr1.o \
-       initialize_p.o \
-       molread_zs.o \
-       openunits.o \
-       readrtns.o \
-       read_dist_constr.o \
-       arcos.o \
-       cartder.o \
-       cartprint.o \
-       chainbuild.o \
-       geomout.o \
-       icant.o \
-       intcor.o \
-       int_from_cart.o \
-       make_ensemble1.o \
-       matmult.o \
-       misc.o \
-       mygetenv.o \
-       parmread.o \
-       pinorm.o \
-       printmat.o \
-       proc_proc.o \
-       rescode.o \
-       setup_var.o \
-       slices.o \
-       store_parm.o \
-       timing.o \
-       wham_calc1.o
-
-objects_compar = \
-        readrtns_compar.o \
-        readpdb.o permut.o fitsq.o contact.o \
-        elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
-        angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
-        rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
-
-make_dbase: ${objects} ${objects_compar}
-       cc -o compinfo compinfo.c
-       ./compinfo
-       ${FC} -c ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -o ${BIN}/wham_multparm-D-sccor-oldparm
-
-clean:
-       /bin/rm *.o

diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile
new file mode 120000 (symlink)
index 0000000000000000000000000000000000000000..70181571ae803c25b54897fdc075b569de9e9610
--- /dev/null
+++ b/source/wham/src-M/Makefile
@@ -0,0 +1 @@
+Makefile-ifort-MPICH
\ No newline at end of file

diff --git a/source/wham/src-M/tmptmp b/source/wham/src-M/tmptmp
deleted file mode 100644 (file)
index fb6f043..0000000
--- a/source/wham/src-M/tmptmp
+++ /dev/null
@@ -1 +0,0 @@
-aks255

diff --git a/source/wham/src-NEWSC-NEWCORR/energy_p_new.F b/source/wham/src-NEWSC-NEWCORR/energy_p_new.F
index 0ee066f..b847313 100644 (file)
--- a/source/wham/src-NEWSC-NEWCORR/energy_p_new.F
+++ b/source/wham/src-NEWSC-NEWCORR/energy_p_new.F
@@ -3406,11 +3406,11 @@ C
           iti1=ntortyp+1
         endif
 cd        write (iout,*) '*******i',i,' iti1',iti
-cd        write (iout,*) 'b1',b1(:,iti)
-cd        write (iout,*) 'b2',b2(:,iti)
+cd        write (iout,*) 'b1',b1(:,i-2)
+cd        write (iout,*) 'b2',b2(:,i-2)
 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
         if (i .gt. iatel_s+2) then
-          call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
+          call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
@@ -3430,7 +3430,7 @@ cd        write (iout,*) 'Ug',Ug(:,:,i-2)
             enddo
           enddo
         endif
-        call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
+        call matvec2(Ugder(1,1,i-2),b2(1,i-2),Ub2der(1,i-2))
         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
@@ -3446,10 +3446,10 @@ cd        write (iout,*) 'Ug',Ug(:,:,i-2)
           iti1=ntortyp+1
         endif
         do k=1,2
-          mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
+          mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
         enddo
 C Vectors and matrices dependent on a single virtual-bond dihedral.
-        call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
+        call matvec2(DD(1,1,iti),b1tilde(1,i-1),auxvec(1))
         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2)) 
         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2)) 
         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
@@ -4346,10 +4346,10 @@ cd        call checkint_turn4(i,a_temp,eello_turn4_num)
         call transpose2(Eug(1,1,i+3),e3t(1,1))
         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-        s1=scalar2(b1(1,iti2),auxvec(1))
+        s1=scalar2(b1(1,i+2),auxvec(1))
         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-        s2=scalar2(b1(1,iti1),auxvec(1))
+        s2=scalar2(b1(1,i+1),auxvec(1))
         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
         s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4361,14 +4361,14 @@ C Derivatives in gamma(i)
         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
-        s1=scalar2(b1(1,iti2),auxvec(1))
+        s1=scalar2(b1(1,i+2),auxvec(1))
         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
         s3=0.5d0*(pizda(1,1)+pizda(2,2))
         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
 C Derivatives in gamma(i+1)
         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1)) 
-        s2=scalar2(b1(1,iti1),auxvec(1))
+        s2=scalar2(b1(1,i+1),auxvec(1))
         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
         s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4376,10 +4376,10 @@ C Derivatives in gamma(i+1)
 C Derivatives in gamma(i+2)
         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
-        s1=scalar2(b1(1,iti2),auxvec(1))
+        s1=scalar2(b1(1,i+2),auxvec(1))
         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1)) 
-        s2=scalar2(b1(1,iti1),auxvec(1))
+        s2=scalar2(b1(1,i+1),auxvec(1))
         call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
         s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4394,10 +4394,10 @@ C Derivatives of this turn contributions in DC(i+2)
             a_temp(2,2)=agg(l,4)
             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-            s1=scalar2(b1(1,iti2),auxvec(1))
+            s1=scalar2(b1(1,i+2),auxvec(1))
             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-            s2=scalar2(b1(1,iti1),auxvec(1))
+            s2=scalar2(b1(1,i+1),auxvec(1))
             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
             s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4413,10 +4413,10 @@ C Remaining derivatives of this turn contribution
           a_temp(2,2)=aggi(l,4)
           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-          s1=scalar2(b1(1,iti2),auxvec(1))
+          s1=scalar2(b1(1,i+2),auxvec(1))
           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-          s2=scalar2(b1(1,iti1),auxvec(1))
+          s2=scalar2(b1(1,i+1),auxvec(1))
           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
           s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4427,10 +4427,10 @@ C Remaining derivatives of this turn contribution
           a_temp(2,2)=aggi1(l,4)
           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-          s1=scalar2(b1(1,iti2),auxvec(1))
+          s1=scalar2(b1(1,i+2),auxvec(1))
           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-          s2=scalar2(b1(1,iti1),auxvec(1))
+          s2=scalar2(b1(1,i+1),auxvec(1))
           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
           s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4441,10 +4441,10 @@ C Remaining derivatives of this turn contribution
           a_temp(2,2)=aggj(l,4)
           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-          s1=scalar2(b1(1,iti2),auxvec(1))
+          s1=scalar2(b1(1,i+2),auxvec(1))
           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-          s2=scalar2(b1(1,iti1),auxvec(1))
+          s2=scalar2(b1(1,i+1),auxvec(1))
           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
           s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -4455,10 +4455,10 @@ C Remaining derivatives of this turn contribution
           a_temp(2,2)=aggj1(l,4)
           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
-          s1=scalar2(b1(1,iti2),auxvec(1))
+          s1=scalar2(b1(1,i+2),auxvec(1))
           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) 
-          s2=scalar2(b1(1,iti1),auxvec(1))
+          s2=scalar2(b1(1,i+1),auxvec(1))
           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
           s3=0.5d0*(pizda(1,1)+pizda(2,2))
@@ -7013,10 +7013,10 @@ C---------------------------------------------------------------------------
       do iii=1,2
         dipi(iii,1)=Ub2(iii,i)
         dipderi(iii)=Ub2der(iii,i)
-        dipi(iii,2)=b1(iii,iti1)
+        dipi(iii,2)=b1(iii,i+1)
         dipj(iii,1)=Ub2(iii,j)
         dipderj(iii)=Ub2der(iii,j)
-        dipj(iii,2)=b1(iii,itj1)
+        dipj(iii,2)=b1(iii,j+1)
       enddo
       kkk=0
       do iii=1,2
@@ -7195,26 +7195,26 @@ C They are needed only when the fifth- or the sixth-order cumulants are
 C indluded.
         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
         call transpose2(AEA(1,1,1),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+        call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
         call transpose2(AEAderg(1,1,1),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+        call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
-        call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
-        call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+        call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
+        call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
         call transpose2(AEA(1,1,2),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
+        call matvec2(auxmat(1,1),b1(1,j),AEAb1(1,1,2))
         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
         call transpose2(AEAderg(1,1,2),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
+        call matvec2(auxmat(1,1),b1(1,j),AEAb1derg(1,1,2))
         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
-        call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
-        call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
+        call matvec2(AEA(1,1,2),b1(1,l+1),AEAb1(1,2,2))
+        call matvec2(AEAderg(1,1,2),b1(1,l+1),AEAb1derg(1,2,2))
         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
@@ -7223,20 +7223,20 @@ C Calculate the Cartesian derivatives of the vectors.
           do kkk=1,5
             do lll=1,3
               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
-              call matvec2(auxmat(1,1),b1(1,iti),
+              call matvec2(auxmat(1,1),b1(1,i),
      &          AEAb1derx(1,lll,kkk,iii,1,1))
               call matvec2(auxmat(1,1),Ub2(1,i),
      &          AEAb2derx(1,lll,kkk,iii,1,1))
-              call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+              call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
      &          AEAb1derx(1,lll,kkk,iii,2,1))
               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
      &          AEAb2derx(1,lll,kkk,iii,2,1))
               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
-              call matvec2(auxmat(1,1),b1(1,itj),
+              call matvec2(auxmat(1,1),b1(1,j),
      &          AEAb1derx(1,lll,kkk,iii,1,2))
               call matvec2(auxmat(1,1),Ub2(1,j),
      &          AEAb2derx(1,lll,kkk,iii,1,2))
-              call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+              call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
      &          AEAb1derx(1,lll,kkk,iii,2,2))
               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
      &          AEAb2derx(1,lll,kkk,iii,2,2))
@@ -7333,26 +7333,26 @@ C indluded.
         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
         call transpose2(AEA(1,1,1),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+        call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
         call transpose2(AEAderg(1,1,1),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+        call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
-        call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
-        call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+        call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
+        call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
         call transpose2(AEA(1,1,2),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
+        call matvec2(auxmat(1,1),b1(1,j+1),AEAb1(1,1,2))
         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
         call transpose2(AEAderg(1,1,2),auxmat(1,1))
-        call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
+        call matvec2(auxmat(1,1),b1(1,l),AEAb1(1,1,2))
         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
-        call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
-        call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
+        call matvec2(AEA(1,1,2),b1(1,j+1),AEAb1(1,2,2))
+        call matvec2(AEAderg(1,1,2),b1(1,j+1),AEAb1derg(1,2,2))
         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
@@ -7361,20 +7361,20 @@ C Calculate the Cartesian derivatives of the vectors.
           do kkk=1,5
             do lll=1,3
               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
-              call matvec2(auxmat(1,1),b1(1,iti),
+              call matvec2(auxmat(1,1),b1(1,i),
      &          AEAb1derx(1,lll,kkk,iii,1,1))
               call matvec2(auxmat(1,1),Ub2(1,i),
      &          AEAb2derx(1,lll,kkk,iii,1,1))
-              call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+              call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
      &          AEAb1derx(1,lll,kkk,iii,2,1))
               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
      &          AEAb2derx(1,lll,kkk,iii,2,1))
               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
-              call matvec2(auxmat(1,1),b1(1,itl),
+              call matvec2(auxmat(1,1),b1(1,l),
      &          AEAb1derx(1,lll,kkk,iii,1,2))
               call matvec2(auxmat(1,1),Ub2(1,l),
      &          AEAb2derx(1,lll,kkk,iii,1,2))
-              call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
+              call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,j+1),
      &          AEAb1derx(1,lll,kkk,iii,2,2))
               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
      &          AEAb2derx(1,lll,kkk,iii,2,2))
@@ -7679,7 +7679,7 @@ C Contribution from graph II
       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
       vv(1)=pizda(1,1)+pizda(2,2)
       vv(2)=pizda(2,1)-pizda(1,2)
-      eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
+      eello5_2=scalar2(AEAb1(1,2,1),b1(1,k))
      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
       if (calc_grad) then
 C Explicit gradient in virtual-dihedral angles.
@@ -7690,11 +7690,11 @@ C Explicit gradient in virtual-dihedral angles.
       vv(2)=pizda(2,1)-pizda(1,2)
       if (l.eq.j+1) then
         g_corr5_loc(l-1)=g_corr5_loc(l-1)
-     &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+     &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
       else
         g_corr5_loc(j-1)=g_corr5_loc(j-1)
-     &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+     &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
       endif
 C Cartesian gradient
@@ -7706,7 +7706,7 @@ C Cartesian gradient
             vv(1)=pizda(1,1)+pizda(2,2)
             vv(2)=pizda(2,1)-pizda(1,2)
             derx(lll,kkk,iii)=derx(lll,kkk,iii)
-     &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
+     &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,k))
      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
           enddo
         enddo
@@ -7764,7 +7764,7 @@ cd1110    continue
         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
         vv(1)=pizda(1,1)+pizda(2,2)
         vv(2)=pizda(2,1)-pizda(1,2)
-        eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
+        eello5_4=scalar2(AEAb1(1,2,2),b1(1,l))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
         if (calc_grad) then
 C Explicit gradient in virtual-dihedral angles.
@@ -7774,7 +7774,7 @@ C Explicit gradient in virtual-dihedral angles.
         vv(1)=pizda(1,1)+pizda(2,2)
         vv(2)=pizda(2,1)-pizda(1,2)
         g_corr5_loc(k-1)=g_corr5_loc(k-1)
-     &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
+     &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,l))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
 C Cartesian gradient
         do iii=1,2
@@ -7785,7 +7785,7 @@ C Cartesian gradient
               vv(1)=pizda(1,1)+pizda(2,2)
               vv(2)=pizda(2,1)-pizda(1,2)
               derx(lll,kkk,iii)=derx(lll,kkk,iii)
-     &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
+     &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,l))
      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
             enddo
           enddo
@@ -7841,7 +7841,7 @@ C Contribution from graph IV
         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
         vv(1)=pizda(1,1)+pizda(2,2)
         vv(2)=pizda(2,1)-pizda(1,2)
-        eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
+        eello5_4=scalar2(AEAb1(1,2,2),b1(1,j))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
         if (calc_grad) then
 C Explicit gradient in virtual-dihedral angles.
@@ -7851,7 +7851,7 @@ C Explicit gradient in virtual-dihedral angles.
         vv(1)=pizda(1,1)+pizda(2,2)
         vv(2)=pizda(2,1)-pizda(1,2)
         g_corr5_loc(k-1)=g_corr5_loc(k-1)
-     &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
+     &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,j))
      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
 C Cartesian gradient
         do iii=1,2
@@ -7862,7 +7862,7 @@ C Cartesian gradient
               vv(1)=pizda(1,1)+pizda(2,2)
               vv(2)=pizda(2,1)-pizda(1,2)
               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
-     &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
+     &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,j))
      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
             enddo
           enddo
@@ -8127,8 +8127,8 @@ CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
       vv1(1)=pizda1(1,1)-pizda1(2,2)
       vv1(2)=pizda1(1,2)+pizda1(2,1)
       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
-      vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
-      vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
+      vv(1)=AEAb1(1,2,imat)*b1(1,k)-AEAb1(2,2,imat)*b1(2,k)
+      vv(2)=AEAb1(1,2,imat)*b1(2,k)+AEAb1(2,2,imat)*b1(1,k)
       s5=scalar2(vv(1),Dtobr2(1,i))
 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
@@ -8142,8 +8142,8 @@ cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
       vv1(1)=pizda1(1,1)-pizda1(2,2)
       vv1(2)=pizda1(1,2)+pizda1(2,1)
-      vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
-      vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
+      vv(1)=AEAb1derg(1,2,imat)*b1(1,k)-AEAb1derg(2,2,imat)*b1(2,k)
+      vv(2)=AEAb1derg(1,2,imat)*b1(2,k)+AEAb1derg(2,2,imat)*b1(1,k)
       if (l.eq.j+1) then
         g_corr6_loc(l-1)=g_corr6_loc(l-1)
      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
@@ -8182,10 +8182,10 @@ cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
             vv1(1)=pizda1(1,1)-pizda1(2,2)
             vv1(2)=pizda1(1,2)+pizda1(2,1)
             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
-            vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
-     &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
-            vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
-     &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
+            vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,k)
+     &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,k)
+            vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,k)
+     &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,k)
             s5=scalar2(vv(1),Dtobr2(1,i))
             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
           enddo
@@ -8428,10 +8428,10 @@ C           energy moment and not to the cluster cumulant.
 #ifdef MOMENT
       s1=dip(4,jj,i)*dip(4,kk,k)
 #endif
-      call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
-      s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
-      call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
-      s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+      call matvec2(AECA(1,1,1),b1(1,k+1),auxvec(1))
+      s2=0.5d0*scalar2(b1(1,k),auxvec(1))
+      call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1))
+      s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
       call transpose2(EE(1,1,itk),auxmat(1,1))
       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
       vv(1)=pizda(1,1)+pizda(2,2)
@@ -8446,13 +8446,13 @@ cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
 c      eello6_graph3=-s4
       if (.not. calc_grad) return
 C Derivatives in gamma(k-1)
-      call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
-      s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+      call matvec2(AECAderg(1,1,2),b1(1,l+1),auxvec(1))
+      s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
 C Derivatives in gamma(l-1)
-      call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
-      s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+      call matvec2(AECAderg(1,1,1),b1(1,k+1),auxvec(1))
+      s2=0.5d0*scalar2(b1(1,k),auxvec(1))
       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
       vv(1)=pizda(1,1)+pizda(2,2)
       vv(2)=pizda(2,1)-pizda(1,2)
@@ -8469,12 +8469,12 @@ C Cartesian derivatives.
               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
             endif
 #endif
-            call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+            call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
      &        auxvec(1))
-            s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
-            call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+            s2=0.5d0*scalar2(b1(1,k),auxvec(1))
+            call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
      &        auxvec(1))
-            s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+            s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
      &        pizda(1,1))
             vv(1)=pizda(1,1)+pizda(2,2)
@@ -8563,11 +8563,11 @@ cd     & ' itl',itl,' itl1',itl1
       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
       if (j.eq.l+1) then
-        call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
-        s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+        call matvec2(ADtEA1(1,1,3-imat),b1(1,j+1),auxvec1(1))
+        s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
       else
-        call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
-        s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+        call matvec2(ADtEA1(1,1,3-imat),b1(1,l+1),auxvec1(1))
+        s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
       endif
       call transpose2(EUg(1,1,k),auxmat(1,1))
       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
@@ -8592,11 +8592,11 @@ C Derivatives in gamma(i-1)
 #endif
         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
         if (j.eq.l+1) then
-          call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
-          s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+          call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,j+1),auxvec1(1))
+          s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
         else
-          call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
-          s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+          call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,l+1),auxvec1(1))
+          s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
         endif
         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
@@ -8625,11 +8625,11 @@ C Derivatives in gamma(k-1)
       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
       if (j.eq.l+1) then
-        call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
-        s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+        call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,j+1),auxvec1(1))
+        s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
       else
-        call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
-        s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+        call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,l+1),auxvec1(1))
+        s3=-0.5d0*scalar2(b1(1,tl),auxvec1(1))
       endif
       call transpose2(EUgder(1,1,k),auxmat1(1,1))
       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
@@ -8695,12 +8695,12 @@ C Cartesian derivatives.
             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
             if (j.eq.l+1) then
               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
-     &          b1(1,itj1),auxvec(1))
-              s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
+     &          b1(1,j+1),auxvec(1))
+              s3=-0.5d0*scalar2(b1(1,j),auxvec(1))
             else
               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
-     &          b1(1,itl1),auxvec(1))
-              s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
+     &          b1(1,l+1),auxvec(1))
+              s3=-0.5d0*scalar2(b1(1,l),auxvec(1))
             endif
             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
      &        pizda(1,1))
@@ -8797,14 +8797,14 @@ cd      write (2,*) 'eello6_5',eello6_5
 #ifdef MOMENT
       call transpose2(AEA(1,1,1),auxmat(1,1))
       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
-      ss1=scalar2(Ub2(1,i+2),b1(1,itl))
+      ss1=scalar2(Ub2(1,i+2),b1(1,l))
       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
 #else
       s1 = 0.0d0
 #endif
-      call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+      call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
-      s2 = scalar2(b1(1,itk),vtemp1(1))
+      s2 = scalar2(b1(1,k),vtemp1(1))
 #ifdef MOMENT
       call transpose2(AEA(1,1,2),atemp(1,1))
       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
@@ -8821,7 +8821,7 @@ cd      write (2,*) 'eello6_5',eello6_5
       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1)) 
       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1)) 
-      ss13 = scalar2(b1(1,itk),vtemp4(1))
+      ss13 = scalar2(b1(1,k),vtemp4(1))
       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
 #else
       s13=0.0d0
@@ -8858,14 +8858,14 @@ C Derivatives in gamma(i+3)
 #ifdef MOMENT
       call transpose2(AEA(1,1,1),auxmatd(1,1))
       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
-      ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
+      ss1d=scalar2(Ub2der(1,i+2),b1(1,l))
       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
 #else
       s1d=0.0d0
 #endif
-      call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
+      call matvec2(EUgder(1,1,i+2),b1(1,l),vtemp1d(1))
       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
-      s2d = scalar2(b1(1,itk),vtemp1d(1))
+      s2d = scalar2(b1(1,k),vtemp1d(1))
 #ifdef MOMENT
       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
@@ -8919,9 +8919,9 @@ C Derivatives in gamma(i+5)
 #else
       s1d = 0.0d0
 #endif
-      call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
+      call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1d(1))
       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
-      s2d = scalar2(b1(1,itk),vtemp1d(1))
+      s2d = scalar2(b1(1,k),vtemp1d(1))
 #ifdef MOMENT
       call transpose2(AEA(1,1,2),atempd(1,1))
       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
@@ -8933,7 +8933,7 @@ C Derivatives in gamma(i+5)
       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
 #ifdef MOMENT
       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1)) 
-      ss13d = scalar2(b1(1,itk),vtemp4d(1))
+      ss13d = scalar2(b1(1,k),vtemp4d(1))
       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
 #else
       s13d = 0.0d0
@@ -8961,10 +8961,10 @@ C Cartesian derivatives
 #else
             s1d = 0.0d0
 #endif
-            call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+            call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
      &          vtemp1d(1))
-            s2d = scalar2(b1(1,itk),vtemp1d(1))
+            s2d = scalar2(b1(1,k),vtemp1d(1))
 #ifdef MOMENT
             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
@@ -9010,7 +9010,7 @@ c      s13d=0.0d0
           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
      &      vtemp4d(1)) 
-          ss13d = scalar2(b1(1,itk),vtemp4d(1))
+          ss13d = scalar2(b1(1,k),vtemp4d(1))
           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
         enddo

diff --git a/source/wham/src-NEWSC-NEWCORR/parmread.F b/source/wham/src-NEWSC-NEWCORR/parmread.F
index ba6ec3e..43a24b8 100644 (file)
--- a/source/wham/src-NEWSC-NEWCORR/parmread.F
+++ b/source/wham/src-NEWSC-NEWCORR/parmread.F
@@ -694,10 +694,10 @@ C
         EEold(2,2,i)=-b(10,i)+b(11,i)
         EEold(2,1,i)= b(12,i)-b(13,i)
         EEold(1,2,i)= b(12,i)+b(13,i)
-        EEold(1,1,-i)= b(10,i)+b(11,i)
-        EEold(2,2,-i)=-b(10,i)+b(11,i)
-        EEold(2,1,-i)=-b(12,i)+b(13,i)
-        EEold(1,2,-i)=-b(12,i)-b(13,i)
+c        EEold(1,1,-i)= b(10,i)+b(11,i)
+c        EEold(2,2,-i)=-b(10,i)+b(11,i)
+c        EEold(2,1,-i)=-b(12,i)+b(13,i)
+c        EEold(1,2,-i)=-b(12,i)-b(13,i)
 #else
         EE(1,1,i)= b(10,i)+b(11,i)
         EE(2,2,i)=-b(10,i)+b(11,i)

diff --git a/source/wham/src-NEWSC/CMakeLists.txt b/source/wham/src-NEWSC/CMakeLists.txt
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.ALLPARM b/source/wham/src-NEWSC/COMMON.ALLPARM
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.CHAIN b/source/wham/src-NEWSC/COMMON.CHAIN
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.COMPAR b/source/wham/src-NEWSC/COMMON.COMPAR
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.CONTACTS1 b/source/wham/src-NEWSC/COMMON.CONTACTS1
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.CONTROL b/source/wham/src-NEWSC/COMMON.CONTROL
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.CONTROL.org b/source/wham/src-NEWSC/COMMON.CONTROL.org
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.EMP b/source/wham/src-NEWSC/COMMON.EMP
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.ENEPS b/source/wham/src-NEWSC/COMMON.ENEPS
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.ENERGIES b/source/wham/src-NEWSC/COMMON.ENERGIES
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.FREE b/source/wham/src-NEWSC/COMMON.FREE
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.IOUNITS b/source/wham/src-NEWSC/COMMON.IOUNITS
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.MPI b/source/wham/src-NEWSC/COMMON.MPI
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.OBCINKA b/source/wham/src-NEWSC/COMMON.OBCINKA
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.PEPTCONT b/source/wham/src-NEWSC/COMMON.PEPTCONT
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.PROT b/source/wham/src-NEWSC/COMMON.PROT
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.PROTFILES b/source/wham/src-NEWSC/COMMON.PROTFILES
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/COMMON.VAR b/source/wham/src-NEWSC/COMMON.VAR
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/DIMENSIONS b/source/wham/src-NEWSC/DIMENSIONS
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/DIMENSIONS.COMPAR b/source/wham/src-NEWSC/DIMENSIONS.COMPAR
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/DIMENSIONS.FREE b/source/wham/src-NEWSC/DIMENSIONS.FREE
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/DIMENSIONS.FREE.old b/source/wham/src-NEWSC/DIMENSIONS.FREE.old
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/DIMENSIONS.ZSCOPT b/source/wham/src-NEWSC/DIMENSIONS.ZSCOPT
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile b/source/wham/src-NEWSC/Makefile
deleted file mode 100755 (executable)
index 8b92f5764d6f91de5bbd491e486f1c480a6ba6ec..0000000000000000000000000000000000000000
--- a/source/wham/src-NEWSC/Makefile
+++ /dev/null
@@ -1,89 +0,0 @@
-INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1
-BIN = /users/adam/bin
-FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
-#OPT = -mcmodel=medium -g -CA -CB
-FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
-
-.f.o:
-       ${FC} ${FFLAGS} $*.f
-
-.F.o:
-       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
-objects = \
-       wham_multparm.o \
-       bxread.o \
-       xread.o \
-       cxread.o \
-       enecalc1.o \
-       energy_p_new.o \
-       gnmr1.o \
-       initialize_p.o \
-       molread_zs.o \
-       openunits.o \
-       readrtns.o \
-       arcos.o \
-       cartder.o \
-       cartprint.o \
-       chainbuild.o \
-       geomout.o \
-       icant.o \
-       intcor.o \
-       int_from_cart.o \
-       make_ensemble1.o \
-       matmult.o \
-       misc.o \
-       mygetenv.o \
-       parmread.o \
-       pinorm.o \
-       printmat.o \
-       proc_proc.o \
-       rescode.o \
-       setup_var.o \
-       slices.o \
-       store_parm.o \
-       timing.o \
-       wham_calc1.o
-
-objects_compar = \
-        readrtns_compar.o \
-        readpdb.o fitsq.o contact.o \
-        elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
-        angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
-        rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
-
-GABs: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCALREP
-GABs: ${objects} ${objects_compar} xdrf/libxdrf.a
-       cc -o compinfo compinfo.c
-       ./compinfo
-       ${FC} -c ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_MM-KN-DEBUG-scalrep.exe
-
-GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
-       cc -o compinfo compinfo.c
-       ./compinfo
-       ${FC} -c ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_MM-KN-DEBUG.exe
-
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64
-E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
-       cc -o compinfo compinfo.c
-       ./compinfo
-       ${FC} -c ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_MM-PH.exe
-
-xdrf/libxdrf.a:
-       cd xdrf && make
-
-
-clean:
-       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
-

diff --git a/source/wham/src-NEWSC/Makefile b/source/wham/src-NEWSC/Makefile
new file mode 120000 (symlink)
index 0000000000000000000000000000000000000000..8453cddeb7b08caf0a886e4bb11a3abc3a14980c
--- /dev/null
+++ b/source/wham/src-NEWSC/Makefile
@@ -0,0 +1 @@
+Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/wham/src-NEWSC/Makefile-pgi b/source/wham/src-NEWSC/Makefile-pgi
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile1_jump b/source/wham/src-NEWSC/Makefile1_jump
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_MPICH_ifort b/source/wham/src-NEWSC/Makefile_MPICH_ifort
old mode 100755 (executable)
new mode 100644 (file)
index 8b92f57..6cd313d
--- a/source/wham/src-NEWSC/Makefile_MPICH_ifort
+++ b/source/wham/src-NEWSC/Makefile_MPICH_ifort
@@ -1,5 +1,5 @@
-INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1
-BIN = /users/adam/bin
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+BIN = /users/adam/unres/bin/wham
 FC= ifort
 OPT = -mcmodel=medium -O3 -ip -w
 #OPT = -mcmodel=medium -g -CA -CB

diff --git a/source/wham/src-NEWSC/Makefile_jubl b/source/wham/src-NEWSC/Makefile_jubl
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_jump b/source/wham/src-NEWSC/Makefile_jump
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_matrix b/source/wham/src-NEWSC/Makefile_matrix
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_matrix_PGI b/source/wham/src-NEWSC/Makefile_matrix_PGI
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_matrix_PGI-SCT-oldparm b/source/wham/src-NEWSC/Makefile_matrix_PGI-SCT-oldparm
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_matrix_PGI-SCTF-oldparm b/source/wham/src-NEWSC/Makefile_matrix_PGI-SCTF-oldparm
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/Makefile_matrix_PGI-oldparm b/source/wham/src-NEWSC/Makefile_matrix_PGI-oldparm
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/a.sh b/source/wham/src-NEWSC/a.sh
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/angnorm.f b/source/wham/src-NEWSC/angnorm.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/arcos.f b/source/wham/src-NEWSC/arcos.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/bxread.F b/source/wham/src-NEWSC/bxread.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/cartder.f b/source/wham/src-NEWSC/cartder.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/cartprint.f b/source/wham/src-NEWSC/cartprint.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/chainbuild.F b/source/wham/src-NEWSC/chainbuild.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/chainbuild.f b/source/wham/src-NEWSC/chainbuild.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/compinfo.c b/source/wham/src-NEWSC/compinfo.c
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/conf_compar.F b/source/wham/src-NEWSC/conf_compar.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/cont_frag.f b/source/wham/src-NEWSC/cont_frag.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/contact.f b/source/wham/src-NEWSC/contact.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/contfunc.f b/source/wham/src-NEWSC/contfunc.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/cxread.F b/source/wham/src-NEWSC/cxread.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/cxread.F.org b/source/wham/src-NEWSC/cxread.F.org
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/define_pairs.f b/source/wham/src-NEWSC/define_pairs.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/elecont.f b/source/wham/src-NEWSC/elecont.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/enecalc1.F b/source/wham/src-NEWSC/enecalc1.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/energy_p_new.F b/source/wham/src-NEWSC/energy_p_new.F
old mode 100755 (executable)
new mode 100644 (file)
index 113d499..37bd887
--- a/source/wham/src-NEWSC/energy_p_new.F
+++ b/source/wham/src-NEWSC/energy_p_new.F
@@ -6256,8 +6256,8 @@ c        amino-acid residues.
       include 'COMMON.CONTROL'
       logical lprn
 C Set lprn=.true. for debugging
-      lprn=.false.
-c      lprn=.true.
+c      lprn=.false.
+      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
@@ -6289,22 +6289,27 @@ c   3 = SC...Ca...Ca...SCi
         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
      & cycle
+        esccori=0.0d0
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
-          esccor=esccor+v1ij*cosphi+v2ij*sinphi
+          esccori=esccori+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+        esccor=esccor+esccori
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
 c       write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
 c     &gloc_sc(intertyp,i-3,icg)
-        if (lprn)
-     &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
-     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
-     & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
+        if (lprn) then
+        write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+     &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+     & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
+        write (iout,*) "esccori",esccori
+        call flush(iout)
+        endif
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
       enddo

diff --git a/source/wham/src-NEWSC/energy_p_new.F.org b/source/wham/src-NEWSC/energy_p_new.F.org
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/fitsq.f b/source/wham/src-NEWSC/fitsq.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/geomout.F b/source/wham/src-NEWSC/geomout.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/gnmr1.f b/source/wham/src-NEWSC/gnmr1.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/icant.f b/source/wham/src-NEWSC/icant.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/initialize_p.F b/source/wham/src-NEWSC/initialize_p.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/initialize_p.F.org b/source/wham/src-NEWSC/initialize_p.F.org
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/int_from_cart.f b/source/wham/src-NEWSC/int_from_cart.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/intcor.f b/source/wham/src-NEWSC/intcor.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/make_ensemble1.F b/source/wham/src-NEWSC/make_ensemble1.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/match_contact.f b/source/wham/src-NEWSC/match_contact.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/matmult.f b/source/wham/src-NEWSC/matmult.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/misc.f b/source/wham/src-NEWSC/misc.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/molread_zs.F b/source/wham/src-NEWSC/molread_zs.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/mygetenv.F b/source/wham/src-NEWSC/mygetenv.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/mysort.f b/source/wham/src-NEWSC/mysort.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/odlodc.f b/source/wham/src-NEWSC/odlodc.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/openunits.F b/source/wham/src-NEWSC/openunits.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/parmread.F b/source/wham/src-NEWSC/parmread.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/pinorm.f b/source/wham/src-NEWSC/pinorm.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/printmat.f b/source/wham/src-NEWSC/printmat.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/proc_cont.f b/source/wham/src-NEWSC/proc_cont.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/proc_proc.c b/source/wham/src-NEWSC/proc_proc.c
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/promienie.f b/source/wham/src-NEWSC/promienie.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/qwolynes.f b/source/wham/src-NEWSC/qwolynes.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/read_ref_str.F b/source/wham/src-NEWSC/read_ref_str.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/readpdb.f b/source/wham/src-NEWSC/readpdb.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/readrtns.F b/source/wham/src-NEWSC/readrtns.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/readrtns.F.org b/source/wham/src-NEWSC/readrtns.F.org
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/readrtns_compar.F b/source/wham/src-NEWSC/readrtns_compar.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/rescode.f b/source/wham/src-NEWSC/rescode.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/rmscalc.f b/source/wham/src-NEWSC/rmscalc.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/secondary.f b/source/wham/src-NEWSC/secondary.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/setup_var.f b/source/wham/src-NEWSC/setup_var.f
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/slices.F b/source/wham/src-NEWSC/slices.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/store_parm.F b/source/wham/src-NEWSC/store_parm.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/timing.F b/source/wham/src-NEWSC/timing.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/wham_calc1.F b/source/wham/src-NEWSC/wham_calc1.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/wham_calc1.F.safe b/source/wham/src-NEWSC/wham_calc1.F.safe
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/wham_multparm.F b/source/wham/src-NEWSC/wham_multparm.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-NEWSC/xread.F b/source/wham/src-NEWSC/xread.F
old mode 100755 (executable)
new mode 100644 (file)

diff --git a/source/wham/src-restraints/enecalc1.F b/source/wham/src-restraints/enecalc1.F
index 6c39f6c..3a4a3a3 100644 (file)
--- a/source/wham/src-restraints/enecalc1.F
+++ b/source/wham/src-restraints/enecalc1.F
@@ -33,7 +33,7 @@
       double precision rmsnat,gyrate
       external rmsnat,gyrate
       double precision tole /1.0d-1/
-      integer i,itj,ii,iii,j,k,l,licz
+      integer i,itj,ii,iii,j,k,l,licz,scme
       integer ir,ib,ipar,iparm
       integer iscor,islice
       real*4 csingle(3,maxres2)
@@ -154,7 +154,6 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wtor_d,wsccor,wbond
 #endif
         call etotal(energia(0),fT)
-#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Conformation",i
         call enerprint(energia(0),fT)
@@ -162,7 +161,6 @@ c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors",ftors
 c        call intout
 #endif
-#undef DEBUG
         if (energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
@@ -275,6 +273,7 @@ c     &   " snk",snk_p(iR,ib,ipar)
       write (iout,*) "Me",me," scount",scount(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
+      scme = scount(me)
       call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
      &  MPI_INTEGER, WHAM_COMM, IERROR)
       indstart(0)=1