From: Cezary Czaplewski Date: Tue, 27 Oct 2015 08:45:19 +0000 (+0100) Subject: ENERGY_DEC printout works for ESTR X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=21b298ad260c75fc448b27fe0c97c34d198e2c3c;hp=435e4be69bc1b3d09a23fc47aa65bb55a1d675dd;p=unres.git ENERGY_DEC printout works for ESTR --- diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 8943347..9803d93 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -4584,6 +4584,8 @@ 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) @@ -4602,6 +4604,9 @@ 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)