There are a couple of issues with the current version of NWChem (27th of June 2012):
* 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),
