X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=ec978e7ab817305b4ebe88cb2ffbef91d410a597;hb=4bb2cdc2f60d154b9170e189d6a36992128e81f9;hp=62706fba9a6bf6b405ea9f0e6fb5cb10c173d441;hpb=d209eee3dec438628ee9d5a9c990ad9ca9dec1c5;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 62706fb..ec978e7 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -191,37 +191,15 @@ c      call memmon_print_usage()
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=-maxtor,maxtor
+      do i=1,maxtor
 	itortyp(i)=0
-       do iblock=1,2
-	do j=-maxtor,maxtor
+	do j=1,maxtor
 	  do k=1,maxterm
-	    v1(k,j,i,iblock)=0.0D0
-	    v2(k,j,i,iblock)=0.0D0
+	    v1(k,j,i)=0.0D0
+	    v2(k,j,i)=0.0D0
           enddo
         enddo
-        enddo
       enddo
-      do iblock=1,2
-       do i=-maxtor,maxtor
-        do j=-maxtor,maxtor
-         do k=-maxtor,maxtor
-          do l=1,maxtermd_1
-            v1c(1,l,i,j,k,iblock)=0.0D0
-            v1s(1,l,i,j,k,iblock)=0.0D0
-            v1c(2,l,i,j,k,iblock)=0.0D0
-            v1s(2,l,i,j,k,iblock)=0.0D0
-          enddo !l
-          do l=1,maxtermd_2
-           do m=1,maxtermd_2
-            v2c(m,l,i,j,k,iblock)=0.0D0
-            v2s(m,l,i,j,k,iblock)=0.0D0
-           enddo !m
-          enddo !l
-        enddo !k
-       enddo !j
-      enddo !i
-      enddo !iblock
       do i=1,maxres
 	itype(i)=0
 	itel(i)=0
@@ -276,13 +254,9 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
-     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
-     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
       data onelet /
-     &'z','p','k','r','h','d','e','n','q','s','t','g',
-     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
      &'S','Q','N','E','D','H','R','K','P','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
@@ -1401,6 +1375,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
       if (.not. out1file) 
@@ -1412,5 +1387,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end