From 89e345f5f46aaceffd286feb347c75bfa02b9878 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 27 Oct 2015 09:45:19 +0100 Subject: [PATCH] ENERGY_DEC printout works for ESTR --- source/unres/src_MD/energy_p_new_barrier.F | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 61cf2d9..9c25867 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -4493,6 +4493,8 @@ c do i=ibondp_start,ibondp_end diff = vbld(i)-vbldp0 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff + if (energy_dec) write (iout,'(a7,i5,4f7.3)') + & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff estr=estr+diff*diff do j=1,3 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i) @@ -4511,6 +4513,9 @@ c diff=vbld(i+nres)-vbldsc0(1,iti) c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff, c & AKSC(1,iti),AKSC(1,iti)*diff*diff + if (energy_dec) write (iout,*) + & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff, + & AKSC(1,iti),AKSC(1,iti)*diff*diff 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) -- 1.7.9.5