From: Adam Liwo Date: Sun, 10 May 2015 02:31:17 +0000 (+0200) Subject: Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=050ed1574772b7d2bdee4225feda68c312beca75 Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 Conflicts: source/unres/src_MD/intcartderiv.F --- 050ed1574772b7d2bdee4225feda68c312beca75 diff --cc bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe index 3128072,3128072..95469a3 Binary files differ diff --cc bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe index 0aff9aa,0aff9aa..8442e63 Binary files differ diff --cc bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe index 23372d3,23372d3..0c0f61c Binary files differ diff --cc source/unres/src_CSA/geomout_min.F index 5dab339,5dab339..5385714 --- a/source/unres/src_CSA/geomout_min.F +++ b/source/unres/src_CSA/geomout_min.F @@@ -23,7 -23,7 +23,7 @@@ cmodel write (iunit,'(a5,i6)') 'MO & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) else -- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') ++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') & 'HELIX',j,'H',j, & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) diff --cc source/unres/src_MD-M/DIMENSIONS index 5131f4e,5131f4e..2b93b81 --- a/source/unres/src_MD-M/DIMENSIONS +++ b/source/unres/src_MD-M/DIMENSIONS @@@ -28,7 -28,7 +28,7 @@@ C Max number of symetric chain parameter (maxperm=120) C Max. number of variables integer maxvar -- parameter (maxvar=4*maxres) ++ parameter (maxvar=6*maxres) C Max. number of groups of interactions that a given SC is involved in integer maxint_gr parameter (maxint_gr=2) diff --cc source/unres/src_MD-M/cinfo.f index db23899,db23899..b3595dd --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@@ -1,31 -1,31 +1,17 @@@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C --<<<<<<< HEAD --C 0 40360 9 ++C 0 40376 2 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' -- write(iout,*)'Version 0.40360 build 9' -- write(iout,*)'compiled Fri Jan 23 21:00:08 2015' -- write(iout,*)'compiled by adam@mmka' --======= --C 0 40360 1 -- subroutine cinfo -- include 'COMMON.IOUNITS' -- write(iout,*)'++++ Compile info ++++' -- write(iout,*)'Version 0.40360 build 1' -- write(iout,*)'compiled Wed Jan 7 10:41:15 2015' -- write(iout,*)'compiled by czarek@piasek4' -->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc ++ write(iout,*)'Version 0.40376 build 2' ++ write(iout,*)'compiled Sun May 10 03:42:01 2015' ++ write(iout,*)'compiled by adam@piasek4' write(iout,*)'OS name: Linux ' -- write(iout,*)'OS release: 3.2.0-72-generic ' ++ write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', -- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 ' ++ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' write(iout,*)'flags:' --<<<<<<< HEAD -- write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' --======= write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...' -->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc write(iout,*)'FC= ifort' write(iout,*)'OPT = -O3 -ip ' write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' diff --cc source/unres/src_MD-M/geomout.F index 51fe4ad,51fe4ad..d21b400 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@@ -24,7 -24,7 +24,7 @@@ cmodel write (iunit,'(a5,i6)') 'MO & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) else -- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') ++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') & 'HELIX',j,'H',j, & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) diff --cc source/unres/src_MD/cinfo.f index 788bb9d,aaefbc5..293f867 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@@ -1,37 -1,34 +1,33 @@@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 3 2 161 -C 3 2 132 ++C 3 2 162 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 161' - write(iout,*)'compiled Thu Mar 26 15:08:13 2015' - write(iout,*)'compiled by adam@mmka' - write(iout,*)'Version 3.2 build 132' - write(iout,*)'compiled Mon Jan 5 06:40:38 2015' ++ write(iout,*)'Version 3.2 build 162' ++ write(iout,*)'compiled Sun May 10 03:06:38 2015' + write(iout,*)'compiled by adam@piasek4' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 3.2.0-77-generic ' + write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', - & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 ' + & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' write(iout,*)'flags:' - write(iout,*)'FC = ifort' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' - write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'FFLAGS = ${FFLAGS1}' - write(iout,*)'FFLAGS2 = ${FFLAGS1}' - write(iout,*)'FFLAGSE = ${FFLAGS1}' - write(iout,*)'CC = cc' - write(iout,*)'CFLAGS = -DLINUX -DPGI -c' - write(iout,*)'OPT = -O3 -ip -w' - write(iout,*)'LIBS = -Lxdrf -lxdrf' - write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7' - write(iout,*)'FC= gfortran' - write(iout,*)'OPT = -O' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...' ++ write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' ++ write(iout,*)'FC= ifort' ++ write(iout,*)'OPT = -O3 -ip ' ++ write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' ++ write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...' ++ write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include ' ++ write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...' ++ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' - write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...' - write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...' - write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...' - write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...' ++ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...' - write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_sin...' ++ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_MPI...' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...' + write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' write(iout,*)'++++ End of compile info ++++' return end diff --cc source/unres/src_MD/energy_p_new_barrier.F index 5ae5a43,945c363..47583a4 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@@ -4930,11 -4942,11 +4942,9 @@@ C if (i.gt.3) the enddo enddo 10 continue if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') & 'ebe', i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai --c lprn1=.false. etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 @@@ -5968,10 -5982,9 +5980,10 @@@ cc Tauangle is torsional engle dependin c(see comment below) cc Omicron is flat angle depending on the value of first digit c(see comment below) - + C print *,i,tauangle(1,i) - do intertyp=1,3 !intertyp +c do intertyp=1,3 !intertyp + do intertyp=2,2 !intertyp cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca diff --cc source/unres/src_MD/geomout.F index df698f5,df698f5..81f8db4 --- a/source/unres/src_MD/geomout.F +++ b/source/unres/src_MD/geomout.F @@@ -23,7 -23,7 +23,7 @@@ cmodel write (iunit,'(a5,i6)') 'MO & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) else -- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') ++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') & 'HELIX',j,'H',j, & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) diff --cc source/unres/src_MIN/DIMENSIONS index 8f3f01c,8f4e5ae..893b9b5 --- a/source/unres/src_MIN/DIMENSIONS +++ b/source/unres/src_MIN/DIMENSIONS @@@ -16,7 -16,7 +16,7 @@@ C Max. number of coarse-grain processor parameter (max_cg_procs=maxprocs) C Max. number of AA residues integer maxres -- parameter (maxres=100) ++ parameter (maxres=800) C Appr. max. number of interaction sites integer maxres2,maxres6,mmaxres2 parameter (maxres2=2*maxres,maxres6=6*maxres) diff --cc source/unres/src_MIN/geomout_min.F index 5dab339,5dab339..5385714 --- a/source/unres/src_MIN/geomout_min.F +++ b/source/unres/src_MIN/geomout_min.F @@@ -23,7 -23,7 +23,7 @@@ cmodel write (iunit,'(a5,i6)') 'MO & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) else -- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') ++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') & 'HELIX',j,'H',j, & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) diff --cc source/unres/src_MIN/unres_min.F index 3cdbeef,3cdbeef..f1a33c8 --- a/source/unres/src_MIN/unres_min.F +++ b/source/unres/src_MIN/unres_min.F @@@ -78,7 -78,7 +78,8 @@@ C Fine-grain slaves just do energy and else if (modecalc.eq.5) then call exec_checkgrad else -- write (iout,'(a)') 'This calculation type is not supported', ++ write (iout,'(a,i5)') ++ & 'This calculation type is not supported', & ModeCalc endif #ifdef MPI