From a98a68c0836554d1d129b14ebccbbea7214c7c2f Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 23 Oct 2015 15:04:16 +0200 Subject: [PATCH] preminim in multichain code --- source/unres/src_MD-M/COMMON.MD | 4 ++-- source/unres/src_MD-M/MD_A-MTS.F | 11 ++++++++--- source/unres/src_MD-M/cinfo.f | 10 +++++----- source/unres/src_MD-M/readrtns_CSA.F | 9 +++++++++ 4 files changed, 24 insertions(+), 10 deletions(-) diff --git a/source/unres/src_MD-M/COMMON.MD b/source/unres/src_MD-M/COMMON.MD index b17c722..c89ff32 100644 --- a/source/unres/src_MD-M/COMMON.MD +++ b/source/unres/src_MD-M/COMMON.MD @@ -30,7 +30,7 @@ & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0, & maxtime_split logical large,print_compon,tbf,rest,reset_moment,reset_vel, - & surfarea,rattle,usampl,mdpdb,RESPA + & surfarea,rattle,usampl,mdpdb,RESPA,preminim integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts, & nginv_start,nginv_counts,myginv_ng_count common /back_constr/ uconst_back,utheta,ugamma,uscdiff, @@ -42,7 +42,7 @@ common /mdpar/ v_ini,d_time,d_time0,scal_fric, & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb, & ntime_split,ntime_split0,maxtime_split, - & ntwx,ntwe,large,print_compon,tbf,rest + & ntwx,ntwe,large,print_compon,tbf,rest,preminim common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax, & kinetic_T common /lagrange/ d_t,d_t_old,d_t_new,d_t_work, diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index 2635a2f..7a9e307 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -1610,7 +1610,8 @@ c Removing the velocity of the center of mass endif if (.not.rest) then call chainbuild - if(iranconf.ne.0) then + write (iout,*) "PREMINIM ",preminim + if(iranconf.ne.0 .or. preminim) then if (overlapsc) then print *, 'Calling OVERLAP_SC' call overlap_sc(fail) @@ -1632,8 +1633,12 @@ c Removing the velocity of the center of mass call minimize(etot,varia,iretcode,nfun) call var_to_geom(nvar,varia) endif - if(me.eq.king.or..not.out1file) - & write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun + if(me.eq.king.or..not.out1file) then + write(iout,*) "Minimized energy is",etot + write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun + call etotal(potEcomp) + call enerprint(potEcomp) + endif endif endif call chainbuild_cart diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 4370c28..00072c6 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,15 +1,15 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 40376 1 +C 0 40376 2 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40376 build 1' - write(iout,*)'compiled Tue Oct 6 15:04:07 2015' + write(iout,*)'Version 0.40376 build 2' + write(iout,*)'compiled Fri Oct 23 13:49:07 2015' write(iout,*)'compiled by czarek@piasek4' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 3.2.0-70-generic ' + write(iout,*)'OS release: 3.2.0-91-generic ' write(iout,*)'OS version:', - & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' + & ' #129-Ubuntu SMP Wed Sep 9 10:56:06 UTC 2015 ' write(iout,*)'flags:' write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...' write(iout,*)'FC= ifort' diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 889e5a5..782e453 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -391,6 +391,11 @@ c call reada(controlcard,"LAMBDA",rlamb,0.3d0) large = index(controlcard,"LARGE").gt.0 print_compon = index(controlcard,"PRINT_COMPON").gt.0 rattle = index(controlcard,"RATTLE").gt.0 + preminim = index(controlcard,"PREMINIM").gt.0 + if (preminim) then + dccart=(index(controlcard,'CART').gt.0) + call read_minim + endif c if performing umbrella sampling, fragments constrained are read from the fragment file nset=0 if(usampl) then @@ -431,6 +436,10 @@ c if performing umbrella sampling, fragments constrained are read from the frag write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx if (rattle) write (iout,'(a60)') & "Rattle algorithm used to constrain the virtual bonds" + if (preminim .or. iranconf.gt.0) then + write (iout,'(a60)') + & "Initial structure will be energy-minimized" + endif endif reset_fricmat=1000 if (lang.gt.0) then -- 1.7.9.5