changes for DIMENSION for smaller size MEMory

diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS
index 73617e6..281c414 100644 (file)
--- a/source/wham/src/DIMENSIONS
+++ b/source/wham/src/DIMENSIONS
@@ -13,8 +13,8 @@ C Max. number of coarse-grain processors
 c      parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-c      parameter (maxres=250)
-      parameter (maxres=400)
+      parameter (maxres=250)
+c      parameter (maxres=400)
 C Appr. max. number of interaction sites
       integer maxres2
       parameter (maxres2=2*maxres)

diff --git a/source/wham/src/DIMENSIONS.ZSCOPT b/source/wham/src/DIMENSIONS.ZSCOPT
index 689173b..bba6a76 100644 (file)
--- a/source/wham/src/DIMENSIONS.ZSCOPT
+++ b/source/wham/src/DIMENSIONS.ZSCOPT
@@ -25,7 +25,8 @@ c Maximum number of grid points in energy map evaluation
       parameter (max_x=200,max_y=200,max_minim=1000)
 c Maximum number of processors
       integer MaxProcs
-      parameter (MaxProcs = 2048)
+c      parameter (MaxProcs = 2048)
+      parameter (MaxProcs = 128)
 c Maximum number of optimizable parameters
       integer max_paropt
       parameter (max_paropt=500)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 5b36ced..b6540fb 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3124,14 +3124,9 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-<<<<<<< HEAD
-c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
-=======
             if (lprn)
      &      write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
      &      AKSC(1,iti),AKSC(1,iti)*diff*diff
->>>>>>> aee20d3590dc2913e3a9a4308ce5da7787993a66
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)