What's new?
Maybe it's just me, but I can't find any obvious location where they list the differences between the 28th of June and the 17th of June releases. In fact, I wouldn't have known that there was a new version out unless someone had specifically pointed it out to me.
Anyway, luckily there's diff. There were more changes than the ones I'm showing below, but most of them were minor ones such as .stamp files and a re-done pair of QA test output files.
1 Only in nwchem-6.3-src.2013-05-28/QA/tests: rodft-cam
2 diff -r nwchem-6.3-src.2013-05-17/src/nwdft/scf_dft/dft_canorg.F nwchem-6.3-src.2013-05-28/src/nwdft/scf_dft/dft_canorg.F
3 6c6
4 < c $Id: dft_canorg.F 23846 2013-03-19 04:08:25Z edo $
5 ---
6 > c $Id: dft_canorg.F 24271 2013-05-24 06:48:33Z niri $
7 279c279,280
8 < if(iter.ge.nfock/2)iswitc = iswitc+1
9 ---
10 > if(iter.ge.nfock/2) iswitc = iswitc+1
11 > if(abs(delta).lt.1d-6) iswitc = iswitc+2
12 diff -r nwchem-6.3-src.2013-05-17/src/nwdft/scf_dft/dft_scf.F nwchem-6.3-src.2013-05-28/src/nwdft/scf_dft/dft_scf.F
13 9c9
14 < c $Id: dft_scf.F 23988 2013-04-08 23:06:52Z d3y133 $
15 ---
16 > c $Id: dft_scf.F 24269 2013-05-24 00:55:11Z edo $
17 819c819
18 < iswitc = 1
19 ---
20 > iswitc = 2
21 diff -r nwchem-6.3-src.2013-05-17/src/nwdft/scf_dft_cg/dft_roks_fock.F nwchem-6.3-src.2013-05-28/src/nwdft/scf_dft_cg/dft_roks_fock.F
22 6c6
23 < * $Id: dft_roks_fock.F 23999 2013-04-10 18:23:02Z d3y133 $
24 ---
25 > * $Id: dft_roks_fock.F 24274 2013-05-24 07:34:16Z niri $
26 102c102
27 < double precision edisp ! [input] dispersion corrrection
28 ---
29 > double precision Edisp ! [input] dispersion correction
30 107c107
31 < double precision errmax, ebq
32 ---
33 > double precision errmax, Ebq
34 124c124
35 < integer g_tmp(2)
36 ---
37 > integer g_tmp(nset)
38 326a327,335
39 > call ga_zero(g_tmp(1))
40 > if (nopen.gt.0) then
41 > g_tmp(2) = ga_create_atom_blocked(geom, basis,
42 > $ 'dft_roks_fock: tmp2')
43 > g_tmp(3) = ga_create_atom_blocked(geom, basis,
44 > $ 'dft_roks_fock: tmp3')
45 > call ga_zero(g_tmp(2))
46 > call ga_zero(g_tmp(3))
47 > endif
48 330d338
49 < call ga_zero(g_tmp(1))
50 339c347
51 < $ tol2e, oskel, iv_dens, g_tmp(1), .false., .false.)
52 ---
53 > $ tol2e, oskel, iv_dens, g_tmp, .false., .false.)
54 340a349,352
55 > if (nopen.gt.0) then
56 > call ga_dadd(1d0,iv_fock(2),1d0,g_tmp(2),iv_fock(2))
57 > call ga_dadd(1d0,iv_fock(3),1d0,g_tmp(3),iv_fock(3))
58 > endif
59 344a357,360
60 > if (nopen.gt.0) then
61 > call ga_zero(g_tmp(2))
62 > call ga_zero(g_tmp(3))
63 > endif
64 353c369
65 < $ tol2e, oskel, iv_dens, g_tmp(1), .false., .true.)
66 ---
67 > $ tol2e, oskel, iv_dens, g_tmp, .false., .true.)
68 354a371,374
69 > if (nopen.gt.0) then
70 > call ga_dadd(1d0,iv_fock(2),1d0,g_tmp(2),iv_fock(2))
71 > call ga_dadd(1d0,iv_fock(3),1d0,g_tmp(3),iv_fock(3))
72 > endif
73 358a379,385
74 > if (nopen.gt.0) then
75 > if (.not. ga_destroy(g_tmp(2))) call errquit
76 > $ ('xc_getv: ga corrupt?',0, GA_ERR)
77 > if (.not. ga_destroy(g_tmp(3))) call errquit
78 > $ ('xc_getv: ga corrupt?',0, GA_ERR)
79 > endif
80 > c
81 383c410
82 < etwo = etwo_closed + etwo_open + edisp
83 ---
84 > etwo = etwo_closed + etwo_open + Edisp
85 diff -r nwchem-6.3-src.2013-05-17/src/tools/GNUmakefile nwchem-6.3-src.2013-05-28/src/tools/GNUmakefile
86 342a343,346
87 > ifeq ($(ARMCI_NETWORK),SOCKETS)
88 > MAYBE_ARMCI = --with-sockets
89 > endif # SOCKETS
90 >
91 Only in nwchem-6.3-src.2013-05-28/src/util: util_ga_version.F
92 diff -r nwchem-6.3-src.2013-05-17/src/util/util_nwchem_version.F nwchem-6.3-src.2013-05-28/src/util/util_nwchem_version.F
93 4c4
94 < nwrev="24252"
95 ---
96 > nwrev="24277"
The section in red is the Iswtch.patch in http://verahill.blogspot.com.au/2013/05/424-nwchem-63-on-debian-wheezy.html.
I'm guessing that this patch is also included: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id840/rodft_and_range_separated-functi....html
I've indicated it in blue.
Purple is probably to make sure that SOCKETS gets implemented correctly -- there were issues with that before.
I f I were to guess I'd say that if you compiled nwchem as shown here: http://verahill.blogspot.com.au/2013/05/424-nwchem-63-on-debian-wheezy.html
AND if you are not going to use CAM with open-shell molecules, then you are not in a hurry to recompile.
The former issue is manifested in slow run times, while the second issue is manifested in crashing calculations, so neither should be able to fly under the radar.
Anyway
The GabEdit Patch
The following patch allows you to use GabEdit as a GUI to nwchem, and allows you to compile nwchem with python support.
Copy the following and paste it into a file, e.g. 6.3.patch, and put it into /opt/nwchem/nwchem-6.3-src.2013-05-28:
diff -rupN src.original/config/makefile.h src/config/makefile.h
--- src.original/config/makefile.h 2013-04-15 12:41:45.016853322 +1000
+++ src/config/makefile.h 2013-04-15 12:38:44.933319544 +1000
@@ -2039,7 +2039,7 @@ endif
ifeq ($(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
@@ -511,19 +511,19 @@ 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
@@ -719,7 +719,7 @@ 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
@@ -1774,7 +1774,7 @@ 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
@@ -183,7 +183,7 @@ 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),
Compiling nwchem
First install ACML or OpenBlas:
http://verahill.blogspot.com.au/2013/05/423-openblas-on-debian-wheezy.html
http://verahill.blogspot.com.au/2013/05/422-set-up-acml-on-linux.html
sudo apt-get install build-essential gfortran python2.7-dev libopenmpi-dev openmpi-bin sudo mkdir /opt/nwchem -p sudo chown $USER:$USER /opt/nwchem cd /opt/nwchem wget http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision1-src.2013-05-28.tar.gz -O Nwchem-6.3.revision1-src.2013-05-28.tar.gz tar xvf Nwchem-6.3.revision1-src.2013-05-28.tar.gz cd nwchem-6.3-src.2013-05-28/
Apply the Gabedit patch:
patch -p0 < 6.3.patchpatching file src/config/makefile.h patching file src/ddscf/movecs_pr_anal.F patching file src/ddscf/rohf.F patching file src/ddscf/scf_vec_guess.F patching file src/ddscf/uhf.F patching file src/mcscf/mcscf.F patching file src/nwdft/scf_dft/dft_mxspin_ovlp.F patching file src/nwdft/scf_dft/dft_scf.F patching file src/nwdft/scf_dft_cg/dft_cg_solve.F
export NWCHEM_TOP=`pwd` 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/acml/acml5.3.1/gfortran64_int64/lib -lacml" #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="$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/acml/acml5.3.1/gfortran64_int64/lib" #export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" export ARMCI_NETWORK=SOCKETS cd $NWCHEM_TOP/src make clean make nwchem_config make FC=gfortran 1> make.log 2>make.err cd $NWCHEM_TOP/contrib export FC=gfortran ./getmem.nwchem
Comment out the bold parts and uncomment the commented parts to compile with openblas instead of ACML e.g. if you're compiling on an intel machine instead of AMD.
Setting up your ~/.bashrc
As usual, do
echo 'export NWCHEM_EXECUTABLE=/opt/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64/nwchem' >> ~/.bashrc echo 'export NWCHEM_BASIS_LIBRARY=/opt/nwchem/nwchem-6.3-src.2013-05-28/src/basis/libraries/' >> ~/.bashrc echo 'export PATH=$PATH:/opt/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64' >> ~/.bashrc
Also, put a .nwchemrc in your home folder:
nwchem_basis_library /opt/nwchem/nwchem-6.3-src.2013-05-28/src/basis/libraries/ ffield amber amber_1 /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/amber_s/ amber_2 /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/amber_x/ amber_3 /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/amber_q/ amber_4 /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/amber_u/ amber_5 /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/custom/ spce /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/solvents/spce.rst charmm_s /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/charmm_s/ charmm_x /opt/nwchem/nwchem-6.3-src.2013-05-28/src/data/charmm_x/
You're done.
