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multichain wham ignores conf. energies>10E6 and speed up of starts
[unres.git]
/
source
/
wham
/
src
/
DIMENSIONS.ZSCOPT
diff --git
a/source/wham/src/DIMENSIONS.ZSCOPT
b/source/wham/src/DIMENSIONS.ZSCOPT
index
689173b
..
755ac58
100644
(file)
--- a/
source/wham/src/DIMENSIONS.ZSCOPT
+++ b/
source/wham/src/DIMENSIONS.ZSCOPT
@@
-3,7
+3,7
@@
c Maximum number of structures in the database, energy components, proteins,
c and structural classes
c#ifdef JUBL
c Maximum number of structures in the database, energy components, proteins,
c and structural classes
c#ifdef JUBL
- parameter (maxstr=2000000,max_ene=21,maxprot=7,maxclass=5000)
+ parameter (maxstr=2000000,max_ene=27,maxprot=7,maxclass=5000)
parameter (maxclass1=10)
c Maximum number of structures to be dealt with by one processor
parameter (maxstr_proc=20000)
parameter (maxclass1=10)
c Maximum number of structures to be dealt with by one processor
parameter (maxstr_proc=20000)
@@
-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 (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)
c Maximum number of optimizable parameters
integer max_paropt
parameter (max_paropt=500)