+++ /dev/null
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN = ../../../bin
-CC = cc
-FC = ifort
-#OPT = -O3 -ip -w
-OPT = -g -CB
-FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include
-#FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV
-CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA
-#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI
-#CPPFLAGS = -DMPI -DLINUX -DUNRES
-
-.f.o:
- ${FC} ${FFLAGS} $*.f
-
-.F.o:
- ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
-all: make_dbase
-
-objects = \
- wham_multparm.o \
- bxread.o \
- xread.o \
- cxread.o \
- enecalc1.o \
- energy_p_new.o \
- gnmr1.o \
- initialize_p.o \
- molread_zs.o \
- openunits.o \
- readrtns.o \
- read_dist_constr.o \
- arcos.o \
- cartder.o \
- cartprint.o \
- chainbuild.o \
- geomout.o \
- icant.o \
- intcor.o \
- int_from_cart.o \
- make_ensemble1.o \
- matmult.o \
- misc.o \
- mygetenv.o \
- parmread.o \
- pinorm.o \
- printmat.o \
- proc_proc.o \
- rescode.o \
- setup_var.o \
- slices.o \
- store_parm.o \
- timing.o \
- wham_calc1.o
-
-objects_compar = \
- readrtns_compar.o \
- readpdb.o permut.o fitsq.o contact.o \
- elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
- angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
- rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
-
-make_dbase: ${objects} ${objects_compar}
- cc -o compinfo compinfo.c
- ./compinfo
- ${FC} -c ${FFLAGS} cinfo.f
- $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -o ${BIN}/wham_multparm-D-sccor-oldparm
-
-clean:
- /bin/rm *.o
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 703
+C 0 0 704
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 703'
- write(iout,*)'compiled Thu May 15 10:35:39 2014'
- write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+ write(iout,*)'Version 0.0 build 704'
+ write(iout,*)'compiled Sat Oct 31 12:18:25 2015'
+ write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+ write(iout,*)'OS release: 3.2.0-91-generic '
write(iout,*)'OS version:',
- & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+ & ' #129-Ubuntu SMP Wed Sep 9 10:56:06 UTC 2015 '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
- write(iout,*)'BIN = ../../../bin'
- write(iout,*)'CC = cc'
- write(iout,*)'FC = ifort'
- write(iout,*)'OPT = -g -CB'
- write(iout,*)'FFLAGS = -c ${OPT} -I. -I./include_unres -I$(IN...'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
- write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...'
+ write(iout,*)'BIN = ../../../bin/wham'
+ write(iout,*)'FC= ifort'
+ write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w '
+ write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...'
+ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xd...'
write(iout,*)'objects = \\'
write(iout,*)' wham_multparm.o \\'
write(iout,*)' bxread.o \\'
write(iout,*)' molread_zs.o \\'
write(iout,*)' openunits.o \\'
write(iout,*)' readrtns.o \\'
- write(iout,*)' read_dist_constr.o \\'
write(iout,*)' arcos.o \\'
write(iout,*)' cartder.o \\'
write(iout,*)' cartprint.o \\'
write(iout,*)' slices.o \\'
write(iout,*)' store_parm.o \\'
write(iout,*)' timing.o \\'
+ write(iout,*)' read_dist_constr.o \\'
+ write(iout,*)' permut.o \\'
write(iout,*)' wham_calc1.o'
write(iout,*)'objects_compar = \\'
write(iout,*)' readrtns_compar.o \\'
- write(iout,*)' readpdb.o permut.o fitsq.o contact.o \\'
+ write(iout,*)' readpdb.o fitsq.o contact.o \\'
write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...'
+ write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...'
+ write(iout,*)'4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...'
write(iout,*)'++++ End of compile info ++++'
return
end
C write (iout,*) "tuz przed energia"
call etotal(energia(0),fT)
C write (iout,*) "tuz za energia"
-
+#define DEBUG
#ifdef DEBUG
write (iout,*) "Conformation",i
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
+#endif
+#undef DEBUG
+#ifdef DEBUG
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
write (iout,*) "ftors",ftors
call briefout(i,energia(0))