* PSPW is broken when NWChem is compiled with/run on systems with gcc 4.7 (here)
* Python support requires patching to include -lz -lssl (here)
* for GabEdit to work more detail needs to be printed (here)
To fix all those issues in one go, do the following:
1. Copy the text at the end of the post, and paste it into a file, e.g. diff.patch.
2. Put the patch file in NWCHEM_TOP (i.e. the root of the source code) e.g. /opt/nwchem/nwchem-6.1.1
If you are patching a previously compiled version of nwchem then do
patch -p0 < diff.patch export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export PYTHONVERSION=2.7 export PYTHONHOME=/usr export BLASOPT="-L/opt/openblas/lib -lopenblas" export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=/usr/lib/openmpi/lib export MPI_INCLUDE=/usr/lib/openmpi/include export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" export FC=gfortran cd $NWCHEM_TOP/src/ddscf make cd $NWCHEM_TOP/src/nwdft/scf_dft make cd $NWCHEM_TOP/src/mcscf make cd $NWCHEM_TOP/src make link cd $NWCHEM_TOP/contrib ./getmem.nwchem
If it's a freshly extracted source, otherwise look at http://verahill.blogspot.com.au/2012/09/briefly-compiling-nwchem-611-with.html
Patch:
diff -rupN src.original/config/makefile.h src/config/makefile.h --- src.original/config/makefile.h 2013-04-15 12:41:45.016853322 +1000 +++ src/config/makefile.h 2013-04-15 12:38:44.933319544 +1000 @@ -1169,7 +1169,7 @@ endif FOPTIONS = -Wextra #-Wunused #-ffast-math FOPTIMIZE = -O2 -ffast-math -Wuninitialized DEFINES += -DGFORTRAN - _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6./ {print "Y";exit};/4.7./ {print "Y";exit};{print "N"}') + _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6/ {print "Y";exit};/4.7/ {print "Y";exit};{print "N"}') ifeq ($(_GCC46),Y) DEFINES += -DGCC46 endif @@ -1298,7 +1298,7 @@ endif FVECTORIZE=-O3 -ffast-math -mtune=native -mfpmath=sse -msse3 -ftree-vectorize -ftree-vectorizer-verbose=1 -fprefetch-loop-arrays -funroll-all-loops # FOPTIMIZE=-O1 # FVECTORIZE=-O1 - _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6./ {print "Y";exit};/4.7./ {print "Y";exit};{print "N"}') + _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6/ {print "Y";exit};/4.7/ {print "Y";exit};{print "N"}') ifeq ($(_GCC46),Y) DEFINES += -DGCC46 endif @@ -1890,7 +1890,7 @@ endif FOPTIONS += -ff2c -fno-second-underscore endif DEFINES += -DCHKUNDFLW -DGCC4 - _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6./ {print "Y";exit};/4.7./ {print "Y";exit};{print "N"}') + _GCC46= $(shell gfortran -dumpversion 2>&1|awk ' /4.6/ {print "Y";exit};/4.7/ {print "Y";exit};{print "N"}') ifeq ($(_GCC46),Y) DEFINES += -DGCC46 endif @@ -1954,7 +1954,7 @@ endif ifeq ($(BUILDING_PYTHON),python) # EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl - EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl + EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl -lssl -lz LDOPTIONS = -Wl,--export-dynamic endif ifeq ($(NWCHEM_TARGET),CATAMOUNT) diff -rupN src.original/ddscf/movecs_pr_anal.F src/ddscf/movecs_pr_anal.F --- src.original/ddscf/movecs_pr_anal.F 2013-04-15 12:41:45.036852381 +1000 +++ src/ddscf/movecs_pr_anal.F 2013-04-15 12:23:28.100409225 +1000 @@ -195,7 +195,7 @@ c 22 format(1x,2(' Bfn. Coefficient Atom+Function ',5x)) write(LuOut,23) 23 format(1x,2(' ----- ------------ ---------------',5x)) - do klo = 0, min(n-1,9), 2 + do klo = 0, min(n-1,199), 2 khi = min(klo+1,n-1) write(LuOut,2) ( $ int_mb(k_list+k)+1, diff -rupN src.original/ddscf/rohf.F src/ddscf/rohf.F --- src.original/ddscf/rohf.F 2013-04-15 12:41:45.036852381 +1000 +++ src/ddscf/rohf.F 2013-04-15 12:23:28.100409225 +1000 @@ -153,7 +153,7 @@ c ilo = 1 ihi = nmo endif - call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs, + call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs, $ 'ROHF Final Molecular Orbital Analysis', $ .true., dbl_mb(k_eval), oadapt, int_mb(k_irs), $ .true., dbl_mb(k_occ)) diff -rupN src.original/ddscf/scf_vec_guess.F src/ddscf/scf_vec_guess.F --- src.original/ddscf/scf_vec_guess.F 2013-04-15 12:41:45.036852381 +1000 +++ src/ddscf/scf_vec_guess.F 2013-04-15 12:23:28.100409225 +1000 @@ -505,19 +505,19 @@ c nprint = min(nclosed+nopen+30,nmo) if (scftype.eq.'RHF' .or. scftype.eq.'ROHF') then call movecs_print_anal(basis, 1, - & nprint, 0.15d0, g_movecs, + & nprint, 0.01d0, g_movecs, & 'ROHF Initial Molecular Orbital Analysis', & .true., dbl_mb(k_eval), oadapt, int_mb(k_irs), & .true., dbl_mb(k_occ)) else nprint = min(nalpha+20,nmo) call movecs_print_anal(basis, max(1,nbeta-20), - & nprint, 0.15d0, g_movecs, + & nprint, 0.01d0, g_movecs, & 'UHF Initial Alpha Molecular Orbital Analysis', & .true., dbl_mb(k_eval), oadapt, int_mb(k_irs), & .true., dbl_mb(k_occ)) call movecs_print_anal(basis, max(1,nbeta-20), - & nprint, 0.15d0, g_movecs(2), + & nprint, 0.01d0, g_movecs(2), & 'UHF Initial Beta Molecular Orbital Analysis', & .true., dbl_mb(k_eval+nbf), oadapt, int_mb(k_irs+nmo), & .true., dbl_mb(k_occ+nbf)) diff -rupN src.original/ddscf/uhf.F src/ddscf/uhf.F --- src.original/ddscf/uhf.F 2013-04-15 12:41:45.036852381 +1000 +++ src/ddscf/uhf.F 2013-04-15 12:23:28.096409414 +1000 @@ -144,11 +144,11 @@ C enddo ihi = max(ihi-1,1) 9611 continue - call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs, + call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs, $ 'UHF Final Alpha Molecular Orbital Analysis', $ .true., dbl_mb(k_eval), oadapt, int_mb(k_irs), $ .true., dbl_mb(k_occ)) - call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs(2), + call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs(2), $ 'UHF Final Beta Molecular Orbital Analysis', $ .true., dbl_mb(k_eval+nbf), oadapt, int_mb(k_irs+nmo), $ .true., dbl_mb(k_occ+nbf)) diff -rupN src.original/mcscf/mcscf.F src/mcscf/mcscf.F --- src.original/mcscf/mcscf.F 2013-04-15 12:41:45.000854073 +1000 +++ src/mcscf/mcscf.F 2013-04-15 12:23:23.748613695 +1000 @@ -680,7 +680,7 @@ c if (util_print('final vectors analysis', print_default)) $ call movecs_print_anal(basis, $ max(1,nclosed-10), min(nbf,nclosed+nact+10), - $ 0.15d0, g_movecs, 'Analysis of MCSCF natural orbitals', + $ 0.01d0, g_movecs, 'Analysis of MCSCF natural orbitals', $ .true., dbl_mb(k_evals), .true., int_mb(k_sym), $ .true., dbl_mb(k_occ)) c diff -rupN src.original/nwdft/scf_dft/dft_mxspin_ovlp.F src/nwdft/scf_dft/dft_mxspin_ovlp.F --- src.original/nwdft/scf_dft/dft_mxspin_ovlp.F 2013-04-15 12:41:45.604825677 +1000 +++ src/nwdft/scf_dft/dft_mxspin_ovlp.F 2013-04-15 12:23:28.228403211 +1000 @@ -184,14 +184,14 @@ c call ga_sync() c call movecs_print_anal(basis,int_mb(k_non),int_mb(k_non) - & ,0.15d0,g_alpha,'Alpha Orbitals without Beta Partners', + & ,0.01d0,g_alpha,'Alpha Orbitals without Beta Partners', & .false., 0.0 ,.false., 0 , .false., 0 ) c if (nct.GE.2) then do i = 2,nct ind = int_mb(k_non+i-1) call movecs_print_anal(basis,ind,ind - & ,0.15d0,g_alpha,' ', + & ,0.01d0,g_alpha,' ', & .false., 0.0 ,.false., 0 , .false., 0 ) enddo endif @@ -350,7 +350,7 @@ c endif c endif c 9990 format(/,18x,'THERE ARE',i3,1x,'UN-PARTNERED ALPHA ORBITALS') c - call movecs_print_anal(basis, 1, nalp, 0.15d0, g_ualpha, + call movecs_print_anal(basis, 1, nalp, 0.01d0, g_ualpha, & 'Alpha Orb. w/o Beta Partners (after maxim. alpha/beta overlap)', & .false., 0.0 ,.false., 0 , .false., 0 ) c diff -rupN src.original/nwdft/scf_dft/dft_scf.F src/nwdft/scf_dft/dft_scf.F --- src.original/nwdft/scf_dft/dft_scf.F 2013-04-15 12:41:45.608825490 +1000 +++ src/nwdft/scf_dft/dft_scf.F 2013-04-15 12:23:28.228403211 +1000 @@ -1733,7 +1733,7 @@ c else blob='DFT Final Beta Molecular Orbital Analysis' endif - call movecs_print_anal(ao_bas_han, ilo, ihi, 0.15d0, + call movecs_print_anal(ao_bas_han, ilo, ihi, 0.01d0, & g_movecs(ispin), & blob, & .true., dbl_mb(k_eval(ispin)), oadapt, diff -rupN src.original/nwdft/scf_dft_cg/dft_cg_solve.F src/nwdft/scf_dft_cg/dft_cg_solve.F --- src.original/nwdft/scf_dft_cg/dft_cg_solve.F 2013-04-15 12:41:45.612825303 +1000 +++ src/nwdft/scf_dft_cg/dft_cg_solve.F 2013-04-15 12:23:28.220403588 +1000 @@ -164,7 +164,7 @@ c blob = 'DFT Final Beta Molecular Orbital Analysis' endif call movecs_fix_phase(g_movecs(ispin)) - call movecs_print_anal(basis, ilo, ihi, 0.15d0, + call movecs_print_anal(basis, ilo, ihi, 0.01d0, & g_movecs(ispin),blob, & .true., dbl_mb(k_eval+(ispin-1)*nbf), & oadapt, int_mb(k_irs+(ispin-1)*nbf),
