C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3500
+C 0 40360 9
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.3 build 3500'
- write(iout,*)'compiled Wed Jun 18 15:52:43 2014'
- write(iout,*)'compiled by czarek@piasek3'
+ write(iout,*)'Version 0.40360 build 9'
+ write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
+ write(iout,*)'compiled by adam@mmka'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-59-generic '
+ write(iout,*)'OS release: 3.2.0-72-generic '
write(iout,*)'OS version:',
- & ' #90-Ubuntu SMP Tue Jan 7 22:43:51 UTC 2014 '
+ & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip -w'
- write(iout,*)'CFLAGS = -DSGI -c'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
+ 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 -DPGI -DUNRES ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_...'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifo...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult-sym...'
+ write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
+ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...'
write(iout,*)'++++ End of compile info ++++'
return
end
33 write (iout,'(a)') 'Error opening PDB file.'
stop
34 continue
-c print *,'Begin reading pdb data'
+c write (iout,*) 'Begin reading pdb data'
+c call flush(iout)
call readpdb
-c print *,'Finished reading pdb data'
+c write (iout,*) 'Finished reading pdb data'
+c call flush(iout)
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3,a,i3)')'nsup=',nsup,
& ' nstart_sup=',nstart_sup
- subroutine refsys(fail)
-c This subroutine calculates unit vectors of a local reference system
-c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
+ subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c this subroutine calculates unity vectors of a local reference system
+c defined by atoms (i2), (i3), and (i4). the x axis is the axis from
c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
c (i2), (i3), and (i4). z axis is directed according to the sign of the
-c vector product (i3)-(i2) and (i3)-(i4). Sets fail to .true. if atoms
+c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms
c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
-c form a linear fragment. Returns vectors e1, e2, and e3.
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
+c form a linear fragment. returns vectors e1, e2, and e3.
logical fail
double precision e1(3),e2(3),e3(3)
double precision u(3),z(3)
include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- double precision coinc/1.0D-13/,align /1.0D-13/
+ include "COMMON.CHAIN"
+ data coinc /1.0d-13/,align /1.0d-13/
fail=.false.
- s1=0.0
- s2=0.0
+ s1=0.0d0
+ s2=0.0d0
do 1 i=1,3
zi=c(i,i2)-c(i,i3)
ui=c(i,i4)-c(i,i3)
if (s1.gt.coinc) goto 2
write (iout,1000) i2,i3,i1
fail=.true.
-c do 3 i=1,3
-c 3 c(i,i1)=0.0D0
return
2 if (s2.gt.coinc) goto 4
write(iout,1000) i3,i4,i1
fail=.true.
- do 5 i=1,3
- 5 c(i,i1)=0.0D0
return
4 s1=1.0/s1
s2=1.0/s2
v1=z(2)*u(3)-z(3)*u(2)
v2=z(3)*u(1)-z(1)*u(3)
v3=z(1)*u(2)-z(2)*u(1)
- anorm=dsqrt(v1*v1+v2*v2+v3*v3)
+ anorm=sqrt(v1*v1+v2*v2+v3*v3)
if (anorm.gt.align) goto 6
write (iout,1010) i2,i3,i4,i1
fail=.true.
-c do 7 i=1,3
-c 7 c(i,i1)=0.0D0
return
- 6 anorm=1.0D0/anorm
+ 6 anorm=1.0/anorm
e3(1)=v1*anorm
e3(2)=v2*anorm
e3(3)=v3*anorm
e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
- 1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',
- 1 'coordinates of atom',i4,' are set to zero.')
- 1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',
- 1 ' fragment. coordinates of atom',i4,' are set to zero.')
+ 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
+ 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
return
end
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
- call flush(iout)
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
- if (me.eq.king .or. .not. out1file)
- & write (iout,*) "Calling chainbuild"
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling chainbuild"
+c call flush(iout)
+c endif
call chainbuild
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling MD"
+c call flush(iout)
+c endif
call MD
return
end
projects / unres.git / commitdiff