From 53a17fa4587252a39b479d21a6062bfdbe5ccb81 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 22 Feb 2017 05:43:56 +0100 Subject: [PATCH] numerical gradient delta 10e-4 --- source/unres/src_MD-M/energy_p_new_barrier.F | 10 ++++++++-- source/unres/src_MD/checkder_p.F | 2 +- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index dc71297..eef70b5 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2395,7 +2395,11 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then do k=1,2 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1) enddo -cd write (iout,*) 'mu ',mu(:,i-2) +cd write (iout,*) 'mu ',mu(:,i-2),i-2 +cd write (iout,*) 'b1 ',b1(:,iti1),i-2 +cd write (iout,*) 'Ub2 ',Ub2(:,i-2),i-2 +cd write (iout,*) 'Ug ',Ug(:,:,i-2),i-2 +cd write (iout,*) 'b2 ',b2(:,itortyp(itype(i))),i-2 cd write (iout,*) 'mu1',mu1(:,i-2) cd write (iout,*) 'mu2',mu2(:,i-2) if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) @@ -4245,7 +4249,7 @@ c & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax) else diff = vbld(i)-vbldp0 - if (energy_dec) write (iout,*) + 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 @@ -5146,6 +5150,8 @@ c & sumene4, c & dscp1,dscp2,sumene c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) escloc = escloc + sumene + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') + & 'escloc',i,sumene c write (2,*) "i",i," escloc",sumene,escloc #ifdef DEBUG C diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F index 08b7a32..fc11c2e 100644 --- a/source/unres/src_MD/checkder_p.F +++ b/source/unres/src_MD/checkder_p.F @@ -284,7 +284,7 @@ C Check the gradient of the energy in Cartesian coordinates. c call intcartderiv c call checkintcartgrad call zerograd - aincr=1.0D-6 + aincr=1.0D-4 write(iout,*) 'Calling CHECK_ECARTINT.' nf=0 icall=0 -- 1.7.9.5