small changes in cation cation interactions and wham correction

[unres4.git] / source / wham / enecalc.F90

diff --git a/source/wham/enecalc.F90 b/source/wham/enecalc.F90
index 1568a9a..f1546ad 100644 (file)
--- a/source/wham/enecalc.F90
+++ b/source/wham/enecalc.F90
@@ -1396,6 +1396,14 @@ write(iout,*)"end of store_parm"
             etors_d_nucl =      enetb(36,i,iparm)
             ecorr_nucl =      enetb(37,i,iparm)
             ecorr3_nucl =      enetb(38,i,iparm)
+            epeppho=   enetb(49,i,iparm)
+            escpho=    enetb(48,i,iparm)
+            epepbase=  enetb(47,i,iparm)
+            escbase=   enetb(46,i,iparm)
+!      wscbase=ww(46)
+!      wpepbase=ww(47)
+!      wscpho=ww(48)
+!      wpeppho=ww(49)
 
 !#ifdef SPLITELE
 !            etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
@@ -1470,13 +1478,22 @@ write(iout,*)"end of store_parm"
 #endif
           enddo   ! i
 #ifdef MPI
+          scount_(:)=0
           do i=1,scount(me1)
             Fdimless_(i)=Fdimless(i)
           enddo
+          write(iout,*) "before gather Fdimless"
+          write(iout,*) scount(me),scount_(0),idispl(0)
+          write (iout,*) "added update of scount_"
+         call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount_(0), 1, &
+        MPI_INTEGER, WHAM_COMM, IERROR)
+
+
           call MPI_Gatherv(Fdimless_(1),scount(me),&
            MPI_REAL,Fdimless(1),&
            scount_(0),idispl(0),MPI_REAL,Master,&
            WHAM_COMM, IERROR)
+          write(iout,*) "after gather Fdimless"
 #ifdef DEBUG
           call MPI_Gatherv(potE(1,iparm),scount_(me),&
            MPI_DOUBLE_PRECISION,potE(1,iparm),&