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preminim in multichain code
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 23 Oct 2015 13:04:16 +0000
(15:04 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 23 Oct 2015 13:04:16 +0000
(15:04 +0200)
source/unres/src_MD-M/COMMON.MD
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source/unres/src_MD-M/MD_A-MTS.F
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source/unres/src_MD-M/cinfo.f
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source/unres/src_MD-M/readrtns_CSA.F
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diff --git
a/source/unres/src_MD-M/COMMON.MD
b/source/unres/src_MD-M/COMMON.MD
index
b17c722
..
c89ff32
100644
(file)
--- 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,
& 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,
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,
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,
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
(file)
--- 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
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)
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
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
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
(file)
--- 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 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 ++++'
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,*)'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:',
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'
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
(file)
--- 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
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
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"
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
endif
reset_fricmat=1000
if (lang.gt.0) then