minimization in internal coordinates works in src_MD-M
authorCezary Czaplewski <czarek@cell.kias.re.kr>
Wed, 9 Mar 2016 04:43:12 +0000 (13:43 +0900)
committerCezary Czaplewski <czarek@cell.kias.re.kr>
Wed, 9 Mar 2016 04:43:12 +0000 (13:43 +0900)
source/unres/src_MD-M/minimize_p.F

index 06c7a73..0679909 100644 (file)
@@ -17,6 +17,7 @@
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.MINIM'
+      include 'COMMON.CONTROL'
       common /srutu/ icall
       dimension iv(liv)                                               
       double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
@@ -24,7 +25,7 @@
       external func,gradient,fdum
       external func_restr,grad_restr
       logical not_done,change,reduce 
-      common /przechowalnia/ v
+c      common /przechowalnia/ v
 
       icall = 1
 
@@ -416,7 +417,7 @@ c----------------------------------------------------------
       include 'COMMON.CHAIN'
       dimension iv(liv)                                               
       double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
-      common /przechowalnia/ v
+c      common /przechowalnia/ v
 
       double precision energia(0:n_ene)
       external func_dc,grad_dc,fdum
@@ -436,7 +437,7 @@ c----------------------------------------------------------
       iv(19)=2                                                          
 * selects output unit                                                   
       iv(21)=0
-      if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
+      if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout 
 * 1 means to print out result                                           
       iv(22)=print_min_res
 * 1 means to print out summary stats