X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2FDIMENSIONS;h=b14b323a5f8efe23f42aa216c75c8710579bc16e;hb=7d64cc3ff0edffb6aa37e309e4375f58bd5875a2;hp=5131f4e91a16a66b17a700d32c47296cc64125ea;hpb=2acc9917f7452c3a59a242e6033bea16f846cbfe;p=unres.git

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index 5131f4e..b14b323 100644
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -6,17 +6,17 @@
 ********************************************************************************
 C Max. number of processors.
       integer maxprocs
-      parameter (maxprocs=2048)
+      parameter (maxprocs=1028)
 C Max. number of fine-grain processors
       integer max_fg_procs
 c      parameter (max_fg_procs=maxprocs)
-      parameter (max_fg_procs=512)
+      parameter (max_fg_procs=256)
 C Max. number of coarse-grain processors
       integer max_cg_procs
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=1200)
+      parameter (maxres=800)
 C Appr. max. number of interaction sites
       integer maxres2,maxres6,mmaxres2
       parameter (maxres2=2*maxres,maxres6=6*maxres)
@@ -28,7 +28,7 @@ C Max number of symetric chains
       parameter (maxperm=120) 
 C Max. number of variables
       integer maxvar
-      parameter (maxvar=4*maxres)
+      parameter (maxvar=6*maxres)
 C Max. number of groups of interactions that a given SC is involved in
       integer maxint_gr
       parameter (maxint_gr=2)
@@ -40,16 +40,17 @@ C Max. number of SC contacts
       integer maxcont
       parameter (maxcont=12*maxres)
 C Max. number of contacts per residue
-      integer maxconts
-      parameter (maxconts=maxres/4)
-c      parameter (maxconts=50)
+      integer maxconts,maxcontsshi
+      parameter (maxconts=maxres)
+      parameter (maxcontsshi=50)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
 C and the number of terms in double torsionals
-      integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
+      integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtermkcc
       parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
+      parameter (maxtermkcc=40)
 C Max. number of residue types and parameters in expressions for 
 C virtual-bond angle bending potentials
       integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
@@ -95,7 +96,7 @@ C Max. number of conformations in the pool
       parameter (max_pool=10)
 C Number of energy components
       integer n_ene,n_ene2
-      parameter (n_ene=21,n_ene2=2*n_ene)
+      parameter (n_ene=25,n_ene2=2*n_ene)
 C Number of threads in deformation
       integer max_thread,max_thread2
       parameter (max_thread=4,max_thread2=2*max_thread)     
@@ -139,3 +140,6 @@ C Maximum number of conformation stored in cache on each CPU before sending
 C to master; depends on nstex / ntwx ratio
       integer max_cache_traj
       parameter (max_cache_traj=10)
+C NOSE-HOOVER
+      integer maxmnh,maxyosh
+      parameter(maxmnh=10,maxyosh=5)