diff -urN amber11.orig/AmberTools/src/configure amber11/AmberTools/src/configure --- amber11.orig/AmberTools/src/configure 2011-04-14 15:30:55.000000000 +0300 +++ amber11/AmberTools/src/configure 2011-06-04 12:26:45.000000000 +0300 @@ -293,7 +293,8 @@ echo "Your AMBERHOME environment variable is not set! It should be set to" echo "$ambhome NOT doing so may cause errors when you compile. Continue" echo "anyway? (yes or no)" - read answer + #read answer + answer='yes' if [ "$answer" = 'yes' -o "$answer" = 'Yes' -o "$answer" = 'YES' -o "$answer" = 'y' -o "$answer" = 'Y' ]; then echo "" echo "Continuing anyway... Setting AMBERHOME to $ambhome temporarily" @@ -356,11 +357,11 @@ mpi_flag= lex=flex flibs_mkl= -lapack=install -blas=install +lapack=skip +blas=skip f2c=skip -ucpp=install -cpp="\$(BINDIR)/ucpp -l" +ucpp=skip +cpp="\$(EPREFIX)/usr/bin/ucpp -l" #----------------------------------- # skip building of sleap? @@ -1655,24 +1656,24 @@ #-------------------------------------------------------------------------- # Configure fftw-3.2.2: #-------------------------------------------------------------------------- - if [ "$mdgx" = 'yes' ]; then - mdgxflag="--prefix=$AMBERHOME --disable-fortran" - echo - echo "Configuring fftw-3.2.2 (may be time-consuming)..." - echo - cd fftw-3.2.2 && \ - env CC="$cc" CFLAGS="$cflags $cnooptflags" \ - ./configure $mdgxflag > ../fftw3_config.log 2>&1 - ncerror=$? - if [ $ncerror -gt 0 ]; then - echo " Error: FFTW configure returned $ncerror" - echo " FFTW configure failed! Check the fftw3_config.log file." - exit 1 - else - echo " fftw-3.2.2 configure succeeded." - fi - cd .. - fi + #if [ "$mdgx" = 'yes' ]; then + # mdgxflag="--prefix=$AMBERHOME --disable-fortran" + # echo + # echo "Configuring fftw-3.2.2 (may be time-consuming)..." + # echo + # cd fftw-3.2.2 && \ + # env CC="$cc" CFLAGS="$cflags $cnooptflags" \ + # ./configure $mdgxflag > ../fftw3_config.log 2>&1 + # ncerror=$? + # if [ $ncerror -gt 0 ]; then + # echo " Error: FFTW configure returned $ncerror" + # echo " FFTW configure failed! Check the fftw3_config.log file." + # exit 1 + # else + # echo " fftw-3.2.2 configure succeeded." + # fi + # cd .. + #fi #-------------------------------------------------------------------------- # Configure python @@ -1792,27 +1793,27 @@ echo echo "Configuring fftw-2.1.5 (may be time-consuming)..." echo - cd fftw-2.1.5 - if [ "$mpi" = 'yes' ]; then - ./configure $rismflag --enable-mpi \ - CC="$cc" CFLAGS="$cflags $coptflags" \ - F77="$fc" FFLAGS="$fflags $foptflags" \ - FLIBS="$flibs_arch" > ../fftw2_config.log 2>&1 - else - ./configure $rismflag \ - CC="$cc" CFLAGS="$cflags $coptflags" \ - F77="$fc" FFLAGS="$fflags $foptflags" \ - FLIBS="$flibs_arch" > ../fftw2_config.log 2>&1 - fi - ncerror=$? - if [ $ncerror -gt 0 ]; then - echo " Error: fftw configure returned $ncerror" - echo " fftw configure failed! Check the fftw2_config.log file." - exit 1 - else - echo " fftw-2.1.5 configure succeeded." - fi - cd .. + # cd fftw-2.1.5 + # if [ "$mpi" = 'yes' ]; then + # ./configure $rismflag --enable-mpi \ + # CC="$cc" CFLAGS="$cflags $coptflags" \ + # F77="$fc" FFLAGS="$fflags $foptflags" \ + # FLIBS="$flibs_arch" > ../fftw2_config.log 2>&1 + # else + # ./configure $rismflag \ + # CC="$cc" CFLAGS="$cflags $coptflags" \ + # F77="$fc" FFLAGS="$fflags $foptflags" \ + # FLIBS="$flibs_arch" > ../fftw2_config.log 2>&1 + # fi + # ncerror=$? + # if [ $ncerror -gt 0 ]; then + # echo " Error: fftw configure returned $ncerror" + # echo " fftw configure failed! Check the fftw2_config.log file." + # exit 1 + # else + # echo " fftw-2.1.5 configure succeeded." + # fi + # cd .. flibs_fftw2="-ldrfftw -ldfftw" if [ "$mpi" = 'yes' ]; then flibs_fftw2="-ldrfftw_mpi -ldfftw_mpi $flibs_fftw2" diff -urN amber11.orig/AmberTools/src/cpptraj/src/Makefile_at amber11/AmberTools/src/cpptraj/src/Makefile_at --- amber11.orig/AmberTools/src/cpptraj/src/Makefile_at 2011-04-14 15:30:16.000000000 +0300 +++ amber11/AmberTools/src/cpptraj/src/Makefile_at 2011-05-20 00:45:48.000000000 +0300 @@ -65,8 +65,8 @@ -/bin/rm FindDepend.o -/bin/rm findDepend -cpptraj$(SFX): $(NETCDFLIB) $(OBJECTS) - $(CXX) $(LDFLAGS) -o cpptraj$(SFX) $(OBJECTS) $(NETCDFLIB) $(ZLIB) $(BZLIB) +cpptraj$(SFX): $(OBJECTS) + $(CXX) $(LDFLAGS) -o cpptraj$(SFX) $(OBJECTS) $(NETCDFLIB) $(ZLIB) $(BZLIB) -lgomp $(NETCDFLIB): ../../netcdf_config.log cd ../../netcdf/src && $(MAKE) install diff -urN amber11.orig/AmberTools/src/Makefile amber11/AmberTools/src/Makefile --- amber11.orig/AmberTools/src/Makefile 2011-04-14 15:30:12.000000000 +0300 +++ amber11/AmberTools/src/Makefile 2011-05-19 23:36:36.000000000 +0300 @@ -8,15 +8,15 @@ install: $(INSTALLTYPE) -serial: configured_serial $(NETCDFLIB) $(PYINSTALL) $(MTKPP) +serial: configured_serial @echo "Starting installation of ${AMBERTOOLS} serial at `date`". # utility routines and libraries: - (cd ucpp-1.3 && $(MAKE) $(UCPP) ) +# (cd ucpp-1.3 && $(MAKE) $(UCPP) ) (cd byacc && $(MAKE) install ) - (cd arpack && $(MAKE) install ); - (cd lapack && $(MAKE) $(LAPACK) ) - (cd blas && $(MAKE) $(BLAS) ) - (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) +# (cd arpack && $(MAKE) install ); +# (cd lapack && $(MAKE) $(LAPACK) ) +# (cd blas && $(MAKE) $(BLAS) ) +# (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) (cd etc && $(MAKE) install ) (cd chamber && $(MAKE) install ) (cd pbsa && $(MAKE) install ) @@ -32,7 +32,7 @@ (cd cpptraj && $(MAKE) $(CPPTRAJ)) # miscellaneous: - (cd reduce && $(MAKE) install ) +# (cd reduce && $(MAKE) install ) # leap and gleap: (cd leap && $(MAKE) install ) @@ -42,7 +42,7 @@ (cd rism && $(MAKE) install ) # nab: - (cd cifparse && $(MAKE) install ) +# (cd cifparse && $(MAKE) install ) (cd sff && $(MAKE) install ) (cd pbsa && $(MAKE) libinstall ) (cd nab && $(MAKE) install ) @@ -63,19 +63,19 @@ @echo "Installation of ${AMBERTOOLS} serial is complete at `date`." @echo "" -nabonly: $(NETCDFLIB) +nabonly: # utility routines and libraries: - (cd ucpp-1.3 && $(MAKE) $(UCPP) ) +# (cd ucpp-1.3 && $(MAKE) $(UCPP) ) (cd byacc && $(MAKE) install ) - (cd arpack && $(MAKE) install ); - (cd lapack && $(MAKE) $(LAPACK) ) - (cd blas && $(MAKE) $(BLAS) ) - (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) +# (cd arpack && $(MAKE) install ); +# (cd lapack && $(MAKE) $(LAPACK) ) +# (cd blas && $(MAKE) $(BLAS) ) +# (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) (cd pbsa && $(MAKE) libinstall ) (cd rism && $(MAKE) install ) # nab: - (cd cifparse && $(MAKE) install ) +# (cd cifparse && $(MAKE) install ) (cd sff && $(MAKE) install ) (cd nab && $(MAKE) install ) (cd nss && $(MAKE) install ) diff -urN amber11.orig/AmberTools/src/mdgx/Makefile amber11/AmberTools/src/mdgx/Makefile --- amber11.orig/AmberTools/src/mdgx/Makefile 2011-04-14 15:30:17.000000000 +0300 +++ amber11/AmberTools/src/mdgx/Makefile 2011-05-20 12:44:38.000000000 +0300 @@ -109,7 +109,7 @@ FFTW_LIBS = $(LIBDIR)/libfftw3.a -mdgx$(SFX) : $(MDGX_OBJS) $(FFTW_LIBS) $(NETCDFLIB) +mdgx$(SFX) : $(MDGX_OBJS) $(CC) $(COPTFLAGS) $(CFLAGS) $(AMBERCFLAGS) \ -o $@ $(MDGX_OBJS) $(FFTW_LIBS) $(NETCDFLIB) $(LM) diff -urN amber11.orig/AmberTools/src/pbsa/Makefile amber11/AmberTools/src/pbsa/Makefile --- amber11.orig/AmberTools/src/pbsa/Makefile 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/pbsa/Makefile 2011-05-19 22:27:40.000000000 +0300 @@ -148,7 +148,7 @@ ) #--------------------------------------------------------------------------- -pbsa$(SFX): $(OBJ) syslib netlib c9x-complex configured_serial +pbsa$(SFX): $(OBJ) syslib configured_serial $(FC) $(FFLAGS) $(AMBERFFLAGS) -o pbsa$(SFX) $(OBJ) \ ../lib/nxtsec.o ../lib/random.o \ $(FLIBSF) $(LDFLAGS) $(AMBERLDFLAGS) @@ -158,7 +158,7 @@ ../lib/nxtsec.o ../lib/random.o \ $(FLIBSF) $(LDFLAGS) $(AMBERLDFLAGS) -simplepbsa$(SFX): simplepbsa.o gopt.o libpbsa.a sfflib syslib netlib c9x-complex +simplepbsa$(SFX): simplepbsa.o gopt.o libpbsa.a sfflib syslib $(FC) $(FFLAGS) $(AMBERFFLAGS) -o simplepbsa$(SFX) simplepbsa.o gopt.o \ libpbsa.a $(LIBDIR)/libsff.a ../lib/nxtsec.o $(FLIBSF) \ $(LDFLAGS) $(AMBERLDFLAGS) @@ -194,15 +194,15 @@ sfflib: cd ../sff && $(MAKE) install -netlib: - cd ../lapack && $(MAKE) $(LAPACK) - cd ../blas && $(MAKE) $(BLAS) - cd ../arpack && $(MAKE) install - -c9x-complex: - @if test $(C9XCOMPLEX) != "skip"; then \ - cd ../c9x-complex && $(MAKE) libmc.a; \ - fi +#netlib: +# cd ../lapack && $(MAKE) $(LAPACK) +# cd ../blas && $(MAKE) $(BLAS) +# cd ../arpack && $(MAKE) install + +#c9x-complex: +# @if test $(C9XCOMPLEX) != "skip"; then \ +# cd ../c9x-complex && $(MAKE) libmc.a; \ +# fi %.LIBPBSA.o: %.f $(FPP) $(FPPFLAGS) $(AMBERFPPFLAGS) -DLIBPBSA $< > _$< diff -urN amber11.orig/AmberTools/src/ptraj/Makefile amber11/AmberTools/src/ptraj/Makefile --- amber11.orig/AmberTools/src/ptraj/Makefile 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/ptraj/Makefile 2011-05-19 23:38:36.000000000 +0300 @@ -57,25 +57,25 @@ pubfft.o: pubfft.f $(FC) -c $(FREEFORMAT_FLAG) $(FOPTFLAGS) $(FFLAGS) $(AMBERFFLAGS) -o $@ $< -rdparm$(SFX): libs $(NETCDFLIB) $(OBJECTS) +rdparm$(SFX): libs $(OBJECTS) $(CC) $(CFLAGS) $(AMBERCFLAGS) $(LDFLAGS) $(AMBERLDFLAGS) \ -o rdparm$(SFX) $(OBJECTS) $(LIBS) $(NETCDFLIB) $(LM) -ptraj$(SFX): libs netlib $(NETCDFLIB) $(OBJECTS) +ptraj$(SFX): libs $(OBJECTS) $(CC) $(CFLAGS) $(AMBERCFLAGS) $(LDFLAGS) $(AMBERLDFLAGS) \ -o ptraj$(SFX) $(OBJECTS) $(LIBS) $(NETCDFLIB) $(LM) -ptraj.MPI$(SFX): libs netlib $(PNETCDFLIB) $(OBJECTS) +ptraj.MPI$(SFX): libs $(PNETCDFLIB) $(OBJECTS) $(CC) $(CFLAGS) $(AMBERCFLAGS) $(LDFLAGS) $(AMBERLDFLAGS) \ -o ptraj.MPI$(SFX) $(OBJECTS) $(LIBS) $(PNETCDFLIB) $(LM) libs: cd pdb && $(MAKE) - cd ../arpack && $(MAKE) +# cd ../arpack && $(MAKE) -netlib: - cd ../lapack && $(MAKE) $(LAPACK) - cd ../blas && $(MAKE) $(BLAS) +#netlib: +# cd ../lapack && $(MAKE) $(LAPACK) +# cd ../blas && $(MAKE) $(BLAS) clean: cd pdb && $(MAKE) clean diff -urN amber11.orig/AmberTools/src/ptraj/netcdf_ptraj.h amber11/AmberTools/src/ptraj/netcdf_ptraj.h --- amber11.orig/AmberTools/src/ptraj/netcdf_ptraj.h 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/ptraj/netcdf_ptraj.h 2011-05-19 22:30:43.000000000 +0300 @@ -4,7 +4,7 @@ # include "../../include/pnetcdf.h" # define nc_strerror ncmpi_strerror # else -# include "../../include/netcdf.h" +# include # endif #endif diff -urN amber11.orig/AmberTools/src/ptraj/ptraj.h amber11/AmberTools/src/ptraj/ptraj.h --- amber11.orig/AmberTools/src/ptraj/ptraj.h 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/ptraj/ptraj.h 2011-06-04 13:25:01.000000000 +0300 @@ -94,7 +94,7 @@ #define nc_strerror ncmpi_strerror #include "../../include/pnetcdf.h" #else -#include "../../include/netcdf.h" +#include #endif #endif diff -urN amber11.orig/AmberTools/src/rism/Makefile amber11/AmberTools/src/rism/Makefile --- amber11.orig/AmberTools/src/rism/Makefile 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/rism/Makefile 2011-05-20 01:07:26.000000000 +0300 @@ -49,7 +49,7 @@ mdiis_orig_c.o mdiis_blas_c.o mdiis_blas2_c.o mdiis_c.o \ fce_c.o erfcfun.o safemem.o blend.o timer_c.o -librism: $(LIBOBJ) $(FLIBS_FFTW2) +librism: $(LIBOBJ) $(AR) $(LIBDIR)/$@.a $(LIBOBJ) $(RANLIB) $(LIBDIR)/$@.a diff -urN amber11.orig/AmberTools/src/sff/AmberNetcdf.c amber11/AmberTools/src/sff/AmberNetcdf.c --- amber11.orig/AmberTools/src/sff/AmberNetcdf.c 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/sff/AmberNetcdf.c 2011-05-20 10:49:06.000000000 +0300 @@ -27,7 +27,7 @@ #endif #ifdef BINTRAJ -#include "../../include/netcdf.h" +#include #define NCFRAME "frame" #define NCSPATIAL "spatial" diff -urN amber11.orig/AmberTools/src/sff/Makefile amber11/AmberTools/src/sff/Makefile --- amber11.orig/AmberTools/src/sff/Makefile 2011-04-14 15:30:19.000000000 +0300 +++ amber11/AmberTools/src/sff/Makefile 2011-05-20 09:53:27.000000000 +0300 @@ -1,7 +1,7 @@ include ../config.h .c.o: - $(CC) -c -Dflex $(COPTFLAGS) $(CFLAGS) $(AMBERCFLAGS) $(RISMSFF) -o $@ $< + $(CC) -c -Dflex $(COPTFLAGS) $(CFLAGS) $(AMBERCFLAGS) $(RISMSFF) $(NETCDFLIB) -o $@ $< OBJS = binpos.o conjgrad.o lmodC.o memutil.o nblist.o newton.o nmode.o \ prm.o rand2.o sasad.o sff.o time.o xminC.o AmberNetcdf.o \ diff -urN amber11.orig/AmberTools/src/sqm/Makefile amber11/AmberTools/src/sqm/Makefile --- amber11.orig/AmberTools/src/sqm/Makefile 2011-04-14 15:30:20.000000000 +0300 +++ amber11/AmberTools/src/sqm/Makefile 2011-05-19 22:31:49.000000000 +0300 @@ -77,7 +77,7 @@ install: sqm$(SFX) mv sqm$(SFX) $(BINDIR) -sqm$(SFX): $(SQMOBJ) $(QMOBJ) netlib sys +sqm$(SFX): $(SQMOBJ) $(QMOBJ) sys $(FC) $(FFLAGS) $(AMBERFFLAGS) -o sqm$(SFX) $(SQMOBJ) $(QMOBJ) \ $(FLIBSF) ../lib/sys.a $(LDFLAGS) $(AMBERLDFLAGS) @@ -94,10 +94,10 @@ sys: cd ../lib; $(MAKE) sys.a -netlib: - cd ../lapack; $(MAKE) $(LAPACK) - cd ../blas; $(MAKE) $(BLAS) - cd ../arpack && $(MAKE) install +#netlib: +# cd ../lapack; $(MAKE) $(LAPACK) +# cd ../blas; $(MAKE) $(BLAS) +# cd ../arpack && $(MAKE) install clean: /bin/rm -f *.o _*.f *.mod *.d sqm$(SFX)