From 6b51d41084a80d756d2f5ef08ed198a4c1f15338 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 9 Mar 2016 13:43:12 +0900 Subject: [PATCH] minimization in internal coordinates works in src_MD-M --- source/unres/src_MD-M/minimize_p.F | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/source/unres/src_MD-M/minimize_p.F b/source/unres/src_MD-M/minimize_p.F index 06c7a73..0679909 100644 --- a/source/unres/src_MD-M/minimize_p.F +++ b/source/unres/src_MD-M/minimize_p.F @@ -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 -- 1.7.9.5