Makefile_single_gfortran_oldparm corrected to include new directory structure

diff --git a/bin/unres/MD/unres_gfortran_single.exe b/bin/unres/MD/unres_gfortran_single.exe
index a3f77c3..ba887d4 100755 (executable)
Binary files a/bin/unres/MD/unres_gfortran_single.exe and b/bin/unres/MD/unres_gfortran_single.exe differ

diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile
index 696c70e..ecdabf1 120000 (symlink)
--- a/source/unres/src_MD/Makefile
+++ b/source/unres/src_MD/Makefile
@@ -1 +1 @@
-Makefile_ifort
\ No newline at end of file
+Makefile_single_gfortran-oldparm
\ No newline at end of file

diff --git a/source/unres/src_MD/Makefile_single_gfortran-oldparm b/source/unres/src_MD/Makefile_single_gfortran-oldparm
index 5710b31..763817d 100644 (file)
--- a/source/unres/src_MD/Makefile_single_gfortran-oldparm
+++ b/source/unres/src_MD/Makefile_single_gfortran-oldparm
@@ -1,10 +1,14 @@
 FC= gfortran
+FFLAGS = -c ${OPT} -I.
+FFLAGS1 = -c ${OPT1} -I.
+CPPFLAGS = -DPROCOR -DLINUX -DG77 -DUNRES -DISNAN \
+           -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
 
 CC = cc
 
 CFLAGS = -DLINUX -DPGI -c
 
-#OPT =  -O6  
+OPT =  -O
 #OPT1 = -fbounds-check -g -O
 
 #OPT =  -fbounds-check -g
@@ -13,12 +17,8 @@ OPT1 = -g
 # -Mvect <---slows down
 #        -Minline=name:matmat2 <---false convergence
 
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-
-BIN = ../bin/unres_gfortran_single.exe
-LIBS = -L../xdrf -lxdrf
-CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
+BIN = ../../../bin/unres/MD/unres_gfortran_single.exe
+LIBS = -Lxdrf -lxdrf
 #-DMOMENT
 #-DCO_BIAS
 #-DCRYST_TOR
@@ -34,27 +34,29 @@ all: unres
        ${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 \
+        matmult.o readrtns.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 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 \
+        MP.o compare_s1.o prng_32.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 proc_proc.o
+        q_measure.o gnmr1.o test.o
 
-unres: ${object}
+unres: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
-       ./compinfo
+       ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
-       ${FC}  ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+xdrf/libxdrf.a:
+       cd xdrf && make
 
 clean:
        /bin/rm *.o

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index aa00d45..fcd0d5c 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,26 +1,26 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 26
+C 2 5 29
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 26'
-      write(iout,*)'compiled Wed Mar 28 23:34:22 2012'
-      write(iout,*)'compiled by czarek@piasek3'
+      write(iout,*)'Version 2.5 build 29'
+      write(iout,*)'compiled Thu Mar 29 08:43:59 2012'
+      write(iout,*)'compiled by adam@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 2.6.32-38-generic '
+      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
       write(iout,*)'OS version:',
-     & ' #83-Ubuntu SMP Wed Jan 4 11:12:07 UTC 2012 '
+     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
       write(iout,*)'flags:'
-      write(iout,*)'CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI ...'
-      write(iout,*)'INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/'
-      write(iout,*)'FC= ifort'
-      write(iout,*)'OPT =  -O3 -ip -w '
-      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,*)'BIN = ../../../bin/unres/MD/unres_ifort_mpich-1...'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
+      write(iout,*)'FC= gfortran'
+      write(iout,*)'FFLAGS = -c ${OPT} -I.'
+      write(iout,*)'FFLAGS1 = -c ${OPT1} -I.'
+      write(iout,*)'CPPFLAGS = -DPROCOR -DLINUX -DG77 -DUNRES -DISN...'
+      write(iout,*)'CC = cc'
+      write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
+      write(iout,*)'OPT =  -O'
+      write(iout,*)'OPT1 = -g'
+      write(iout,*)'BIN = ../../../bin/unres/MD/unres_gfortran_sing...'
+      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...'

diff --git a/source/unres/src_MD/tmptmp b/source/unres/src_MD/tmptmp
index 3efe90f..54e7a36 100644 (file)
--- a/source/unres/src_MD/tmptmp
+++ b/source/unres/src_MD/tmptmp
@@ -1 +1 @@
-czarek
+adam