From 6673d70a2594490c3a9a48f59eea4e46153f5d69 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 12 Aug 2013 22:28:23 +0200 Subject: [PATCH] changes for DIMENSION for smaller size MEMory --- source/wham/src/DIMENSIONS | 4 ++-- source/wham/src/DIMENSIONS.ZSCOPT | 3 ++- source/wham/src/energy_p_new.F | 5 ----- 3 files changed, 4 insertions(+), 8 deletions(-) diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS index 73617e6..281c414 100644 --- a/source/wham/src/DIMENSIONS +++ b/source/wham/src/DIMENSIONS @@ -13,8 +13,8 @@ C Max. number of coarse-grain processors c parameter (max_cg_procs=maxprocs) C Max. number of AA residues integer maxres -c parameter (maxres=250) - parameter (maxres=400) + parameter (maxres=250) +c parameter (maxres=400) C Appr. max. number of interaction sites integer maxres2 parameter (maxres2=2*maxres) diff --git a/source/wham/src/DIMENSIONS.ZSCOPT b/source/wham/src/DIMENSIONS.ZSCOPT index 689173b..bba6a76 100644 --- a/source/wham/src/DIMENSIONS.ZSCOPT +++ b/source/wham/src/DIMENSIONS.ZSCOPT @@ -25,7 +25,8 @@ c Maximum number of grid points in energy map evaluation parameter (max_x=200,max_y=200,max_minim=1000) c Maximum number of processors integer MaxProcs - parameter (MaxProcs = 2048) +c parameter (MaxProcs = 2048) + parameter (MaxProcs = 128) c Maximum number of optimizable parameters integer max_paropt parameter (max_paropt=500) diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 5b36ced..b6540fb 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -3124,14 +3124,9 @@ c nbi=nbondterm(iti) if (nbi.eq.1) then diff=vbld(i+nres)-vbldsc0(1,iti) -<<<<<<< HEAD -c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff, -c & AKSC(1,iti),AKSC(1,iti)*diff*diff -======= if (lprn) & write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff, & AKSC(1,iti),AKSC(1,iti)*diff*diff ->>>>>>> aee20d3590dc2913e3a9a4308ce5da7787993a66 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