dfa IDFAMAX=25000

[unres.git] / source / wham / src-M / wham_calc1.F

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 15d6716..ff78e8d 100644 (file)
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -322,7 +322,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -332,7 +332,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
@@ -531,7 +531,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
           sumE_p(i,iparm)=0.0d0
           sumEbis_p(i,iparm)=0.0d0
           sumEsq_p(i,iparm)=0.0d0
-          do j=1,nQ+2
+          do j=1,nQ+3
             sumQ_p(j,i,iparm)=0.0d0
             sumQsq_p(j,i,iparm)=0.0d0
             sumEQ_p(j,i,iparm)=0.0d0
@@ -546,7 +546,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
           sumE(i,iparm)=0.0d0
           sumEbis(i,iparm)=0.0d0
           sumEsq(i,iparm)=0.0d0
-          do j=1,nQ+2
+          do j=1,nQ+3
             sumQ(j,i,iparm)=0.0d0
             sumQsq(j,i,iparm)=0.0d0
             sumEQ(j,i,iparm)=0.0d0
@@ -771,7 +771,7 @@ c            write (iout,*) "ftbis",ftbis
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -794,7 +794,7 @@ c            write (iout,*) "ftbis",ftbis
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
@@ -826,7 +826,7 @@ c            write (iout,*) "ftbis",ftbis
             sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
             sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
             sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
-            do j=1,nQ+2
+            do j=1,nQ+3
               sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
               sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
               sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
@@ -837,7 +837,7 @@ c            write (iout,*) "ftbis",ftbis
             sumE(k,iparm)=sumE(k,iparm)+etot*weight
             sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
             sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
-            do j=1,nQ+2
+            do j=1,nQ+3
               sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
               sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
               sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
@@ -1087,7 +1087,7 @@ c            write (iout,*) "ftbis",ftbis
      &    sumW(i,iparm)
         sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
      &    -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
-        do j=1,nQ+2
+        do j=1,nQ+3
           sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
           sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
      &     -sumQ(j,i,iparm)**2
@@ -1098,15 +1098,15 @@ c            write (iout,*) "ftbis",ftbis
      &   (startGridT+i*delta_T))+potEmin
         write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
      &   sumW(i,iparm),sumE(i,iparm)
-        write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+        write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+3)
         write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
-     &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+     &   (sumQsq(j,i,iparm),j=1,nQ+3),(sumEQ(j,i,iparm),j=1,nQ+3)
         write (iout,*) 
         write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
      &   sumW(i,iparm),sumE(i,iparm)
-        write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+        write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+3)
         write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
-     &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+     &   (sumQsq(j,i,iparm),j=1,nQ+3),(sumEQ(j,i,iparm),j=1,nQ+3)
         write (34,*) 
         call flush(34)
       enddo