if(me.eq.king) close(irest2)
return
end
-c------------------------------------------
- subroutine returnbox
- include 'DIMENSIONS'
- include 'mpif.h'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
-#ifndef LANG0
- include 'COMMON.LANGEVIN'
-#else
- include 'COMMON.LANGEVIN.lang0'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- include 'COMMON.TIME1'
- include 'COMMON.REMD'
- include 'COMMON.SETUP'
- include 'COMMON.MUCA'
- include 'COMMON.HAIRPIN'
- j=1
- chain_beg=1
-C do i=1,nres
-C write(*,*) 'initial', i,j,c(j,i)
-C enddo
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxxsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
-C NO JUMP
-C do i=1,nres
-C write(*,*) 'befor no jump', i,j,c(j,i)
-C enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
-C print *,'diff', difference
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
- enddo
-
-C do i=1,nres
-C write(*,*) 'after no jump', i,j,c(j,i)
-C enddo
-
-C NOW Y dimension
- j=2
- chain_beg=1
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxysize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
- endif
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
- enddo
-
- j=3
- chain_beg=1
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxzsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxzsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
- endif
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.(boxzsize/2.0)) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxzsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
-
- return
- end
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
- -DPGI -DSPLITELE -DISNAN -DAMD64 \
- -DPROCOR -DLANG0 \
- -DSCCORPDB
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-# -DSCCORPDB
-## -DPROCOR
-## -DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-#INSTALL_DIR = /usr/local/mpich-1.2.0
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#
-#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
-FC= ifort
-
-#OPT = -O3 -ip -w
-OPT = -g -CB
-#OPT = -g
-CFLAGS = -DSGI -c
-
+FC = ifort
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
-BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a -g -d2 -CA -CB
+CC = cc
+
+CFLAGS = -DLINUX -DPGI -c
+
+OPT = -O3 -ip -w
+
+# -Mvect <---slows down
+# -Minline=name:matmat2 <---false convergence
+
+LIBS = -Lxdrf -lxdrf
+#-DMOMENT
+#-DCO_BIAS
+#-DCRYST_TOR
+#-DDEBUG
ARCH = LINUX
PP = /lib/cpp -P
-
-all: unres
+all:
+ @echo "Specify force field: GAB, 4P or E0LL2Y"
.SUFFIXES: .F
.F.o:
- ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
- cored.o rmdd.o geomout.o readpdb.o permut.o regularize.o thread.o fitsq.o mcm.o \
+ cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
- eigen.o blas.o add.o entmcm.o minim_mcmf.o \
- together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
- indexx.o MP.o compare_s1.o prng_32.o \
- test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
+ eigen.o blas.o add.o entmcm.o \
+ MP.o compare_s1.o \
+ banach.o rmsd.o elecont.o dihed_cons.o \
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
- surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
- q_measure.o gnmr1.o
+ surfatom.o sort.o muca_md.o rattle.o gauss.o energy_split-sep.o \
+ q_measure.o gnmr1.o test.o ssMD.o permut.o distfit.o checkvar.o
+
+no_option:
-unres: ${object} proc_proc.o
- cc -o compinfo compinfo.c
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN}
-#${FC} ${OPT} -Wl,-M ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe
+4P: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-clean:
- /bin/rm *.o
-
-newconf.o: newconf.f
- ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f
-
-bank.o: bank.F
- ${FC} ${FFLAGS} ${CPPFLAGS} bank.F
-
-diff12.o: diff12.f
- ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f
-
-csa.o: csa.f
- ${FC} ${FFLAGS} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
- ${FC} ${FFLAGS} ${CPPFLAGS} shift.F
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-ran.o: ran.f
- ${FC} ${FFLAGS} ${CPPFLAGS} ran.f
+xdrf/libxdrf.a:
+ cd xdrf && make
-together.o: together.F
- ${FC} ${FFLAGS} ${CPPFLAGS} together.F
+clean:
+ /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
test.o: test.F
${FC} ${FFLAGS} ${CPPFLAGS} test.F
readpdb.o : readpdb.F
${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
-permut.o : permut.F
- ${FC} ${FFLAGS2} ${CPPFLAGS} permut.F
-
sumsld.o : sumsld.f
${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
rmdd.o : rmdd.f
${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
-energy_p_new.o : energy_p_new.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
lagrangian_lesyng.o : lagrangian_lesyng.F
${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
-proc_proc.o: proc_proc.c
- ${CC} ${CFLAGS} proc_proc.c
+MD_A-MTS.o : MD_A-MTS.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
-add.o: add.f
- ${FC} ${FFLAGS2} add.f
+blas.o : blas.f
+ ${FC} ${FFLAGS1} blas.f
-blas.o: blas.f
- ${FC} ${FFLAGS2} blas.f
+add.o : add.f
+ ${FC} ${FFLAGS1} add.f
-eigen.o: eigen.f
+eigen.o : eigen.f
${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+ ${CC} ${CFLAGS} proc_proc.c
enddo
return
end
+c------------------------------------------
+ subroutine returnbox
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.VAR'
+ include 'COMMON.MD'
+#ifndef LANG0
+ include 'COMMON.LANGEVIN'
+#else
+ include 'COMMON.LANGEVIN.lang0'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.TIME1'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.MUCA'
+ include 'COMMON.HAIRPIN'
+ j=1
+ chain_beg=1
+C do i=1,nres
+C write(*,*) 'initial', i,j,c(j,i)
+C enddo
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxxsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+ endif
+C NO JUMP
+C do i=1,nres
+C write(*,*) 'befor no jump', i,j,c(j,i)
+C enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+C print *,'diff', difference
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+
+C do i=1,nres
+C write(*,*) 'after no jump', i,j,c(j,i)
+C enddo
+
+C NOW Y dimension
+ j=2
+ chain_beg=1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxysize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+ j=3
+ chain_beg=1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxzsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxzsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.(boxzsize/2.0)) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxzsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+
+ return
+ end
+
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3491
+C 2 3 3496
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.3 build 3491'
- write(iout,*)'compiled Wed Dec 12 07:17:09 2012'
- write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+ write(iout,*)'Version 2.3 build 3496'
+ write(iout,*)'compiled Wed Mar 25 09:36:58 2015'
+ write(iout,*)'compiled by adasko@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
- write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\'
- write(iout,*)' -DPGI -DSPLITELE -DISNAN -DAMD64 \\'
- write(iout,*)' -DPROCOR -DLANG0 \\'
- write(iout,*)' -DSCCORPDB '
- write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
- write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -g -CB'
- write(iout,*)'CFLAGS = -DSGI -c'
+ write(iout,*)'FC = ifort'
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
+ write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_n...'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
+ write(iout,*)'CC = cc'
+ write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
+ write(iout,*)'OPT = -O3 -ip -w'
+ write(iout,*)'LIBS = -Lxdrf -lxdrf'
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 -DAMD64 ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult_ifo...'
+ write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
+ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult_ifor...'
+ 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
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+C ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
do while (iorder.ge.0)
c write (*,*) 'Processor',fg_rank,' CG group',kolor,
c & ' receives order from Master'
+#ifdef MPI
time00=MPI_Wtime()
call MPI_Bcast(iorder,1,MPI_INTEGER,king,FG_COMM,IERR)
time_Bcast=time_Bcast+MPI_Wtime()-time00
if (icall.gt.4 .and. iorder.ge.0)
& time_order(iorder)=time_order(iorder)+MPI_Wtime()-time00
+#endif
icall=icall+1
c write (*,*)
c & 'Processor',fg_rank,' completed receive MPI_BCAST order',iorder
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
if (indpdb.eq.0) call chainbuild
- time00=MPI_Wtime()
print *,'dc',c(1,1)
if (indpdb.ne.0) then
dc(1,0)=c(1,1)
projects / unres.git / commitdiff