Your message dated Sat, 15 Dec 2012 17:15:10 +0100 with message-id <20121215161510.GR5634@radis.cristau.org> and subject line Re: Bug#690482: unblock: nwchem/6.1-4 has caused the Debian Bug report #690482, regarding unblock: nwchem/6.1-5 to be marked as done. This means that you claim that the problem has been dealt with. If this is not the case it is now your responsibility to reopen the Bug report if necessary, and/or fix the problem forthwith. (NB: If you are a system administrator and have no idea what this message is talking about, this may indicate a serious mail system misconfiguration somewhere. Please contact owner@bugs.debian.org immediately.) -- 690482: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=690482 Debian Bug Tracking System Contact owner@bugs.debian.org with problems
--- Begin Message ---
- To: submit@bugs.debian.org
- Subject: unblock: nwchem/6.1-4
- From: Michael Banck <mbanck@debian.org>
- Date: Sun, 14 Oct 2012 21:04:39 +0200
- Message-id: <20121014190439.GB14353@nighthawk.chemicalconnection.dyndns.org>
Package: release.debian.org Severity: normal User: release.debian.org@packages.debian.org Usertags: unblock Please unblock package nwchem. This upload does not fix RC bugs, but it includes backported important fixes of the 6.1.1 point release (due to non-code changes like removal of documentation and updated testsuite files, the interdiff between 6.1 and 6.1.1 is huge, thus we have extracted the changes) Comparing the testuite runs Debian is doing between 6.1-3 and 6.1-4, test suite run tests/mcscf_ch2/mcscf_ch is now running OK, which produced non-converging gradients in a geometry optimization, see (i386): https://buildd.debian.org/status/fetch.php?pkg=nwchem&arch=i386&ver=6.1-3&stamp=1333196687 This makes all (run during package build) test suite cases now run successfully (tests/prop_h2o/prop_h2o only differs in signs of rounded zero). The upstream fixes from 6.1.1 are: + PW: Fixed backspace issues on file I/O that caused I/O errors. + DFT: Removed dummy and bq centers from the Grimme dispersion corrections. + DFT: Fixed a race condition in the density fitting code. + DFT: Added a check for singularities in the HCTH functionals. + DFT: Fixed a problem with the DFT grids which caused strange behaviors if the number of cores is so large that some cores do not get any grid points. + HF&DFT: Fixed rolling back to distributed memory Fock-builder if not enough memory is available to use the replicated data one. Previously the code would crash trying to use non-existing GAs. + HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB which enhances the stability. + MP2&DFT: On systems with limited I/O capabilities some quantities like 2-electron integrals and DFT grids are now stored in memory rather than on disk. + CASSCF: Added ga_sync to fix race conditions that can cause the Davidson diagonalizer to fail. + CASSCF: Fixed a problem with the phase in the Lagrangian that caused problems with the gradient evaluation. + RAMAN: A number of problems with static polarizabilities were fixed. + Property: Fixed an issue with add_patch that caused unexpected results with dynamic polarizabilities. + DRDY: Removed system calls to copy files avoiding forking from NWChem processes which is relatively likely to fail due to the resources attached to such a process. + Input: Fixed some issues with GEOM LOAD that caused the selection of centers to fail in some cases. + Geometry: Dummy centers are no longer removed from a geometry so that constraints involving those centers remain valid. + Memory: All shared memory (global memory region) is now allocated at the start. The diffstat is: TODO | 3 changelog | 54 control | 14 control.new | 118 - nwchem-data.lintian-overrides | 2 nwchem.1 | 30 nwchem.doc-base | 15 nwchem.lintian-overrides | 2 nwchem.manpages | 1 patches/02_makefile_flags.patch | 37 patches/09_backported_6.1.1_fixes.patch | 2192 ++++++++++++++++++++++++++++++++ patches/series | 1 rules | 6 watch | 2 14 files changed, 2330 insertions(+), 147 deletions(-) The other changes are slight packaging improvements (added manpage and activation of python support (tested successfully) which were already committed before the freeze. If you would like to ack the backport but not those changes, we can make a targetted upload at wheezy I guess. unblock nwchem/6.1-4 Thanks in advance, regards Michaeldiff -Nru nwchem-6.1/debian/changelog nwchem-6.1/debian/changelog --- nwchem-6.1/debian/changelog 2012-03-31 12:04:22.000000000 +0200 +++ nwchem-6.1/debian/changelog 2012-09-13 14:35:40.000000000 +0200 @@ -1,3 +1,57 @@ +nwchem (6.1-4) unstable; urgency=low + + [ Michael Banck ] + * debian/patches/09_backported_6.1.1_fixes.patch: New patch, backports the + source code changes of the nwchem-6.1.1 bugfix release: + + PW: Fixed backspace issues on file I/O that caused I/O errors. + + DFT: Removed dummy and bq centers from the Grimme dispersion + corrections. + + DFT: Fixed a race condition in the density fitting code. + + DFT: Added a check for singularities in the HCTH functionals. + + DFT: Fixed a problem with the DFT grids which caused strange behaviors + if the number of cores is so large that some cores do not get any grid + points. + + HF&DFT: Fixed rolling back to distributed memory Fock-builder if not + enough memory is available to use the replicated data one. Previously + the code would crash trying to use non-existing GAs. + + HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB + which enhances the stability. + + MP2&DFT: On systems with limited I/O capabilities some quantities like + 2-electron integrals and DFT grids are now stored in memory rather than + on disk. + + CASSCF: Added ga_sync to fix race conditions that can cause the Davidson + diagonalizer to fail. + + CASSCF: Fixed a problem with the phase in the Lagrangian that caused + problems with the gradient evaluation. + + RAMAN: A number of problems with static polarizabilities were fixed. + + Property: Fixed an issue with add_patch that caused unexpected results + with dynamic polarizabilities. + + DRDY: Removed system calls to copy files avoiding forking from NWChem + processes which is relatively likely to fail due to the resources + attached to such a process. + + Input: Fixed some issues with GEOM LOAD that caused the selection of + centers to fail in some cases. + + Geometry: Dummy centers are no longer removed from a geometry so that + constraints involving those centers remain valid. + + Memory: All shared memory (global memory region) is now allocated at the + start. + + [ Daniel Leidert ] + * debian/control: Added X-Python-Version. + (Build-Depends): Added python-dev. Use texlive to fix manual build. + (Standards-Version): Bumped to recent 3.9.3. + * debian/nwchem.1: Added. + * debian/nwchem.doc-base: Ditto. + * debian/nwchem.lintian-overrides: Ditto. + * debian/nwchem.manpages: Ditto. + * debian/nwchem-data.lintian-overrides: Ditto. + * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. + (NWCHEM_MODULES): Build with python support (pnnl). + * debian/patches/02_makefile_flags.patch: Adjusted. + - src/config/makefile.h: Fix linker flags building with python support. + + -- Michael Banck <mbanck@debian.org> Thu, 13 Sep 2012 14:35:37 +0200 + nwchem (6.1-3) unstable; urgency=low * debian/testsuite: Removed cosmo_trichloroethene, as it takes much longer diff -Nru nwchem-6.1/debian/control nwchem-6.1/debian/control --- nwchem-6.1/debian/control 2012-03-31 11:59:51.000000000 +0200 +++ nwchem-6.1/debian/control 2012-09-13 15:01:46.000000000 +0200 @@ -4,14 +4,16 @@ Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org> Uploaders: Michael Banck <mbanck@debian.org> Build-Depends: csh, - openssh-client, debhelper (>= 7.0.50~), gfortran, libblacs-mpi-dev, mpi-default-bin, mpi-default-dev, - texlive-latex-recommended -Standards-Version: 3.9.2 + openssh-client, + python-dev, + texlive +X-Python-Version: current +Standards-Version: 3.9.3 Homepage: http://www.nwchem-sw.org Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/nwchem/ Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/nwchem/ @@ -52,7 +54,7 @@ reference - Complete active space SCF (CASSCF) * Molecular electronic structure methods, single-point energies: - - MP2 with resolution of the identity integral approximation (RI-MP2), using + - MP2 with resolution of the identity integral approximation (RI-MP2), using RHF and UHF reference - Coupled cluster singles and doubles, triples or pertubative triples (CCSD, CCSDT, CCSD(T)), with RHF and UHF reference @@ -62,7 +64,7 @@ - Geometry optimization including transition state searches, constraints and minimum energy paths - Vibrational frequencies - - Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2, + - Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2, Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference - Solvatisation using the Conductor-like screening model (COSMO) for RHF, @@ -91,7 +93,7 @@ - Geometry constraints in cartesian coordinates * Classical molecular dynamics: - Single configuration energy evaluation - - Energy minimization + - Energy minimization - Molecular dynamics simulation - Free energy simulation (multistep thermodynamic perturbation (MSTP) or multiconfiguration thermodynamic integration (MCTI) methods with options of diff -Nru nwchem-6.1/debian/control.new nwchem-6.1/debian/control.new --- nwchem-6.1/debian/control.new 2012-02-12 15:57:04.000000000 +0100 +++ nwchem-6.1/debian/control.new 1970-01-01 01:00:00.000000000 +0100 @@ -1,118 +0,0 @@ -Source: nwchem -Section: science -Priority: extra -Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org> -Uploaders: Michael Banck <mbanck@debian.org> -Build-Depends: csh, - openssh-client, - debhelper (>= 7.0.50~), - gfortran, - libblacs-mpi-dev, - mpi-default-bin, - mpi-default-dev, - texlive-latex-base -Standards-Version: 3.9.2 -Homepage: http://www.nwchem-sw.org -Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/nwchem/ -Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/nwchem/ - -Package: nwchem -Architecture: any -Depends: mpi-default-bin, - nwchem-data (= ${source:Version}), - ${misc:Depends}, - ${shlibs:Depends} -Description: High-performance computational chemistry software - NWCHem is a computational chemistry program package. It provides methods - which are scalable both in their ability to treat large scientific - computational chemistry problems efficiently, and in their use of available - parallel computing resources from high-performance parallel supercomputers to - conventional workstation clusters. - . - NWChem can handle: - . - * Molecular electronic structure methods using gaussian - basis functions for high-accuracy calculations of molecules - * Pseudopotentials plane-wave electronic structure methods for calculating - molecules, liquids, crystals, surfaces, semi-conductors or metals - * Ab-initio and classical molecular dynamics simulations - * Mixed quantum-classical simulations - * Parallel scaling to thousands of processors - . - Features include: - * Molecular electronic structure methods, analytic second derivatives: - - Restricted/unrestricted Hartree-Fock (RHF, UHF) - - Restricted Density Functional Theory (DFT) using many local, - non-local (gradient- corrected) or hybrid (local, non-local, and HF) - exchange-correlation potentials - * Molecular electronic structure methods, analytic gradients: - - Restricted open-shell Hartree-Fock (ROHF) - - Unrestricted Density Functional Theory (DFT) - - Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF - reference - - Complete active space SCF (CASSCF) - * Molecular electronic structure methods, single-point energies: - - MP2 with resolution of the identity integral approximation (RI-MP2), using - RHF and UHF reference - - Coupled cluster singles and doubles, triples or pertubative triples (CCSD, - CCSDT, CCSD(T)), with RHF and UHF reference - - Configuration interaction (CISD, CISDT, and CISDTQ) - - Second-order approximate coupled-cluster singles doubles (CC2) - * Further molecular electronic structure features: - - Geometry optimization including transition state searches, constraints - and minimum energy paths - - Vibrational frequencies - - Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2, - Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and - TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference - - Solvatisation using the Conductor-like screening model (COSMO) for RHF, - ROHF and DFT - - Hybrid calculations using the two- and three-layer ONIOM method - - Relativistic effects via spin-free and spin-orbit one-electron - Douglas-Kroll and zeroth-order regular approximations (ZORA) and - one-electron spin-orbit effects for DFT via spin-orbit potentials - * Pseudopotential plane-wave electronic structure: - - Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band - structure methods for calculating molecules, liquids, crystals, surfaces, - semi-conductors or metals - - Geometry/unit cell optimization including transition state searches - - Vibrational frequencies - - LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and - unrestricted) - - SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and - unrestricted) - - Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving - pseudopotentials with semicore corrections - - Wavefunction, density, electrostatic and Wannier plotting - - Band structure and density of states generation - * Car-Parrinello ab-initio molecular dynamics: - - Constant energy and constant temperature dynamics - * Classical molecular dynamics: - - Single configuration energy evaluation - - Energy minimization - - Molecular dynamics simulation - - Free energy simulation (multistep thermodynamic perturbation (MSTP) or - multiconfiguration thermodynamic integration (MCTI) methods with options of - single and/or dual topologies, double wide sampling, and separation- - shifted scaling) - - Force fields providing effective pair potentials, first order - polarization, self consistent polarization, smooth particle mesh Ewald - (SPME), periodic boundary conditions and SHAKE constraints - * Mixed quantum-classical: - - Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and - molecular dynamics simulations - - Quantum molecular dynamics simulation by using any of the quantum - mechanical methods capable of returning gradients. - -Package: nwchem-data -Architecture: all -Depends: ${misc:Depends}, ${shlibs:Depends} -Description: High-performance computational chemistry software (data files) - NWCHem is a computational chemistry program package. It provides methods - which are scalable both in their ability to treat large scientific - computational chemistry problems efficiently, and in their use of available - parallel computing resources from high-performance parallel supercomputers to - conventional workstation clusters. - . - This package contains the basis sets, pseudopotentials and AMBER/CHARMM - parameter files. diff -Nru nwchem-6.1/debian/nwchem.1 nwchem-6.1/debian/nwchem.1 --- nwchem-6.1/debian/nwchem.1 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/nwchem.1 2012-09-09 16:02:41.000000000 +0200 @@ -0,0 +1,30 @@ +.TH "NWCHEM" "1" "2012/06/11" "nwchem" "User Commands" + +.SH "NAME" +nwchem \- high-performance computational chemistry software + +.SH "SYNOPSIS" +.B nwchem +.I input_file + +.SH "DESCRIPTION" +.B nwchem +provides many methods for computing the properties of molecular and periodic +systems using standard quantum mechanical descriptions of the electronic +wavefunction or density. Its classical molecular dynamics capabilities +provide for the simulation of macromolecules and solutions, including the +computation of free energies using a variety of force fields. These approaches +may be combined to perform mixed quantum-mechanics and molecular-mechanics +simulations. + +.SH "OPTIONS" +There are no command line options to use. + +.SH "SEE ALSO" +There is a comprehensive online manual at +\fI\%http://www.nwchem-sw.org/index.php/NWChem_Documentation\fP. + +.SH "AUTHORS" +This manual page was written by +\fBDaniel Leidert\fP <\&daniel\.leidert@wgdd\.de\&> for the Debian GNU/Linux +distribution but may be used by others as well. diff -Nru nwchem-6.1/debian/nwchem-data.lintian-overrides nwchem-6.1/debian/nwchem-data.lintian-overrides --- nwchem-6.1/debian/nwchem-data.lintian-overrides 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/nwchem-data.lintian-overrides 2012-09-09 16:02:41.000000000 +0200 @@ -0,0 +1,2 @@ +nwchem-data: symlink-is-self-recursive usr/share/nwchem/libraries/basis .. +nwchem-data: symlink-is-self-recursive usr/share/nwchem/libraryps/nwpw/libraryps .. diff -Nru nwchem-6.1/debian/nwchem.doc-base nwchem-6.1/debian/nwchem.doc-base --- nwchem-6.1/debian/nwchem.doc-base 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/nwchem.doc-base 2012-09-09 16:02:41.000000000 +0200 @@ -0,0 +1,15 @@ +Document: nwchem-user +Title: NWChem User Documentation +Author: NWChem Developer Consortium +Abstract: NWChem provides many methods for computing the properties of + molecular and periodic systems using standard quantum mechanical + descriptions of the electronic wavefunction or density. Its classical + molecular dynamics capabilities provide for the simulation of + macromolecules and solutions, including the computation of free + energies using a variety of force fields. These approaches may be + combined to perform mixed quantum-mechanics and molecular-mechanics + simulations. +Section: Science/Chemistry + +Format: PDF +Files: /usr/share/doc/nwchem/userpdf.pdf.gz diff -Nru nwchem-6.1/debian/nwchem.lintian-overrides nwchem-6.1/debian/nwchem.lintian-overrides --- nwchem-6.1/debian/nwchem.lintian-overrides 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/nwchem.lintian-overrides 2012-09-09 16:02:41.000000000 +0200 @@ -0,0 +1,2 @@ +# only Debian packaging is GPL +nwchem: possible-gpl-code-linked-with-openssl diff -Nru nwchem-6.1/debian/nwchem.manpages nwchem-6.1/debian/nwchem.manpages --- nwchem-6.1/debian/nwchem.manpages 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/nwchem.manpages 2012-09-09 16:02:41.000000000 +0200 @@ -0,0 +1 @@ +debian/nwchem.1 diff -Nru nwchem-6.1/debian/patches/02_makefile_flags.patch nwchem-6.1/debian/patches/02_makefile_flags.patch --- nwchem-6.1/debian/patches/02_makefile_flags.patch 2012-02-11 19:34:03.000000000 +0100 +++ nwchem-6.1/debian/patches/02_makefile_flags.patch 2012-09-09 16:05:29.000000000 +0200 @@ -1,5 +1,5 @@ ---- ./src/config/makefile.h.orig 2012-02-08 17:48:17.416525504 +0100 -+++ ./src/config/makefile.h 2012-02-08 17:51:11.240244105 +0100 +--- a/src/config/makefile.h ++++ b/src/config/makefile.h @@ -1300,7 +1300,7 @@ endif @@ -9,7 +9,7 @@ # # # Linux or Cygwin under Windows running on an x86 using g77 -@@ -1317,7 +1317,7 @@ +@@ -1317,17 +1317,23 @@ $(CPP) $(CPPFLAGS) /tmp/$$$$.c | sed '/^$$/d' > $*.f; \ /bin/rm -f /tmp/$$$$.c) || exit 1 @@ -18,8 +18,11 @@ awk ' /sparc/ { print "sparc" }; /i*86/ { print "x86" }; /ppc*/ { print "ppc"} ' ) ifeq ($(BUILDING_PYTHON),python) -@@ -1327,7 +1327,13 @@ - EXTRA_LIBS += -lz -lreadline -lncurses -lnwcutil -lpthread -lutil -ldl -lsysfs + # EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 + # EXTRA_LIBS += -L/home/edo/tcltk/lib/LINUX -ltk8.3 -ltcl8.3 -L/usr/X11R6/lib -lX11 -ldl + # needed if python was built with pthread support +- EXTRA_LIBS += -lz -lreadline -lncurses -lnwcutil -lpthread -lutil -ldl -lsysfs ++ EXTRA_LIBS += $(shell python-config --libs) -lnwcutil endif - DEFINES = -DLINUX @@ -54,18 +57,8 @@ CORE_SUBDIRS_EXTRA = blas lapack RANLIB = echo DEFINES += -DLINUX -DLINUX64 ---- ./src/util/GNUmakefile.orig 2012-02-02 00:51:08.000000000 +0100 -+++ ./src/util/GNUmakefile 2012-02-02 00:55:32.000000000 +0100 -@@ -93,6 +93,7 @@ - EXTRA_OBJ = dec_fpe.o - endif - ifeq ($(NWCHEM_TARGET),$(findstring $(NWCHEM_TARGET),LINUX64 CATAMOUNT)) -+ EXTRA_OBJ = linux_cpu.o linux_shift.o linux_random.o erfc.o linux_setfpucw.o - ifeq ($(_CPU),alpha) - ifeq ($(FC),fort) - EXTRA_OBJ += dec_fpe.o ---- ./src/peigs/DEFS.orig 2012-02-11 16:08:30.943532513 +0100 -+++ ./src/peigs/DEFS 2012-02-11 16:08:35.593549936 +0100 +--- a/src/peigs/DEFS ++++ b/src/peigs/DEFS @@ -69,7 +69,7 @@ # this is needed because -DCRAY-T3E cannot be a macro definition it should be -DCRAY_T3E # @@ -105,3 +98,13 @@ ifeq ($(peigs_TARGET), CYGNUS CYGWIN) peigs_CC += -DLINUX +--- a/src/util/GNUmakefile ++++ b/src/util/GNUmakefile +@@ -93,6 +93,7 @@ + EXTRA_OBJ = dec_fpe.o + endif + ifeq ($(NWCHEM_TARGET),$(findstring $(NWCHEM_TARGET),LINUX64 CATAMOUNT)) ++ EXTRA_OBJ = linux_cpu.o linux_shift.o linux_random.o erfc.o linux_setfpucw.o + ifeq ($(_CPU),alpha) + ifeq ($(FC),fort) + EXTRA_OBJ += dec_fpe.o diff -Nru nwchem-6.1/debian/patches/09_backported_6.1.1_fixes.patch nwchem-6.1/debian/patches/09_backported_6.1.1_fixes.patch --- nwchem-6.1/debian/patches/09_backported_6.1.1_fixes.patch 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-6.1/debian/patches/09_backported_6.1.1_fixes.patch 2012-09-09 16:22:38.000000000 +0200 @@ -0,0 +1,2192 @@ +Index: nwchem-6.1/src/basis/basis.F +=================================================================== +--- nwchem-6.1.orig/src/basis/basis.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/basis/basis.F 2012-09-09 16:22:33.000000000 +0200 +@@ -1184,6 +1184,7 @@ + c For aa*, first check if tag_to_add matches star tag itself + c For Bq, if B* is used and geometry tag is Bq, skip, only when Bq* + c is used we need to go on ++c Skip and do not load a basis for dummy center X + c + if (inp_contains(.true.,'*',star_tag(istar),ilen)) then + if (ilen .gt. 1) then +@@ -1193,6 +1194,9 @@ + if (inp_compare(.false.,'Bq',tag_to_add(1:2)).and..not. + & inp_compare(.false.,'Bq',star_tag(istar)(1:2))) + & goto 00011 ++ if (inp_compare(.false.,'X',tag_to_add(1:1)).and..not. ++ & inp_compare(.false.,'Xe',tag_to_add(1:2))) ++ & goto 00011 + endif + c + c There is a match between the tag_to_add and the star_tag, check for +Index: nwchem-6.1/src/drdy/wfiles.F +=================================================================== +--- nwchem-6.1.orig/src/drdy/wfiles.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/drdy/wfiles.F 2012-09-09 16:22:33.000000000 +0200 +@@ -10,12 +10,14 @@ + #include "nwc_drdyP.fh" + #include "inp.fh" + #include "rtdb.fh" ++#include "stdio.fh" + C + Integer i,nstrs,ilen + Character*1 chsval(5),schar(6),char2(255) + Character*32 theory + Character*255 cmd,cmd1 + Character*255 dummy_file ++ Character*255 filein,fileout + Double Precision absswf + C + Integer util_system +@@ -65,42 +67,28 @@ + & RTDB_ERR) + call drdy_get_movecname(my_rtdb,theory,dummy_file) + ilen = inp_strlen(dummy_file) +- cmd = 'cp ' +- write(cmd1,'(a,'' '',a,'' '',a,''.'')') +- * cmd(1:inp_strlen(cmd)),dummy_file(1:ilen), +- * dummy_file(1:ilen) +- cmd = cmd1 +- ilen = inp_strlen(cmd) ++ filein = dummy_file(1:ilen) ++ fileout = dummy_file(1:ilen)//"." ++ ilen = inp_strlen(fileout) + do i=1,nstrs +- char2(i+ilen) = schar(i) ++ fileout(i+ilen:i+ilen) = schar(i) + enddo +- if (util_system (cmd) .eq. 0) then +- Write (fu6,600) cmd +- else +- Write (fu6,601) cmd +- call errquit('drdy_wfiles: problem with system call', +- * 555, UNKNOWN_ERR) +- endif ++ write(luout,*)'copy '//filein(1:inp_strlen(filein))// ++ + ' --> '//fileout(1:inp_strlen(fileout)) ++ call util_file_copy(filein,fileout) + endif + if(lgs(38).ge.2) then + call util_file_name('hess', .false., .false.,dummy_file) + ilen = inp_strlen(dummy_file) +- cmd = 'cp ' +- write(cmd1,'(a,'' '',a,'' '',a,''.'')') +- * cmd(1:inp_strlen(cmd)),dummy_file(1:ilen), +- * dummy_file(1:ilen) +- cmd = cmd1 +- ilen = inp_strlen(cmd) ++ filein = dummy_file(1:ilen) ++ fileout = dummy_file(1:ilen)//"." ++ ilen = inp_strlen(fileout) + do i=1,nstrs +- char2(i+ilen) = schar(i) ++ fileout(i+ilen:i+ilen) = schar(i) + enddo +- if (util_system (cmd) .eq. 0) then +- Write (fu6,600) cmd +- else +- Write (fu6,601) cmd +- call errquit('drdy_wfiles: problem with system call', +- * 555, UNKNOWN_ERR) +- endif ++ write(luout,*)'copy '//filein(1:inp_strlen(filein))// ++ + ' --> '//fileout(1:inp_strlen(fileout)) ++ call util_file_copy(filein,fileout) + endif + else + if(.not.rtdb_cget(my_rtdb,'drdy:sptheory',1,theory)) +@@ -108,22 +96,15 @@ + & RTDB_ERR) + call drdy_get_movecname(my_rtdb,theory,dummy_file) + ilen = inp_strlen(dummy_file) +- cmd = 'cp ' +- write(cmd1,'(a,'' '',a,'' '',a,''.sp.'')') +- * cmd(1:inp_strlen(cmd)),dummy_file(1:ilen), +- * dummy_file(1:ilen) +- cmd = cmd1 +- ilen = inp_strlen(cmd) ++ filein = dummy_file(1:ilen) ++ fileout = dummy_file(1:ilen)//".sp." ++ ilen = inp_strlen(fileout) + do i=1,nstrs +- char2(i+ilen) = schar(i) ++ fileout(i+ilen:i+ilen) = schar(i) + enddo +- if (util_system (cmd) .eq. 0) then +- Write (fu6,600) cmd +- else +- Write (fu6,601) cmd +- call errquit('drdy_wfiles: problem with system call', +- * 555, INPUT_ERR) +- endif ++ write(luout,*)'copy '//filein(1:inp_strlen(filein))// ++ + ' --> '//fileout(1:inp_strlen(fileout)) ++ call util_file_copy(filein,fileout) + endif + endif + C +Index: nwchem-6.1/src/driver/opt_drv.F +=================================================================== +--- nwchem-6.1.orig/src/driver/opt_drv.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/driver/opt_drv.F 2012-09-09 16:22:33.000000000 +0200 +@@ -63,6 +63,9 @@ + if (.not. task_gradient(rtdb)) + $ call errquit('driver: task_gradient failed',0, GEOM_ERR) + call opt_get_grad(rtdb,geom) ! Into gx ++ if (ostress2) then ++ call sym_lattice_stress2(geom,gx(nat_real*3+1)) ++ endif + if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + $ call errquit('driver: could not get energy',0, RTDB_ERR) + c +@@ -1621,6 +1624,7 @@ + $ l_hess, k_hess)) call errquit + $ ('driver_search_dir: memory for hessian',nvar**2, MA_ERR) + call driver_project_hess_grad(dbl_mb(k_hess), pg) ++ if (ostress2) call sym_lattice_stress2(geom,pg(3*nat_real+1)) + c + c Diagonalize the Hessian. Should really do the generalized + c eigenvalue problem since the underlying basis is not independent +@@ -2848,7 +2852,7 @@ + $ g, 1, 0d0, pg, 1) + if (odebug) then + write(6,*) ' Gradient after projection' +- call doutput(g, 1, nvar, 1, 1, nvar, 1, 1) ++ call doutput(pg, 1, nvar, 1, 1, nvar, 1, 1) + endif + c + c PHP + 1000*(1-P) +@@ -3729,6 +3733,11 @@ + if (.not. task_gradient(rtdb)) + $ call errquit('driver: task_gradient failed',0,0) + call opt_get_grad(rtdb,geom) ! Into gx ++ ++ if (ostress2) then ++ call sym_lattice_stress2(geom,gx(nat_real*3+1)) ++ endif ++ + if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, e0)) + $ call errquit('driver: could not get energy',0,0) + +Index: nwchem-6.1/src/geom/geom.F +=================================================================== +--- nwchem-6.1.orig/src/geom/geom.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/geom/geom.F 2012-09-09 16:22:33.000000000 +0200 +@@ -709,10 +709,12 @@ + endif + c + if (.not. s) then ++ if (ga_nodeid().eq.0) then + write(LuOut,*) ' geom_rtdb_load: not found or rtdb corrupt: ', + $ names(geom)(1:lenn(geom)), ' -> ', + $ trans(geom)(1:lent(geom)) + call geom_err_info('geom_rtdb_load') ++ endif + geom_rtdb_load = .false. + return + end if +Index: nwchem-6.1/src/geom/geom_input.F +=================================================================== +--- nwchem-6.1.orig/src/geom/geom_input.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/geom/geom_input.F 2012-09-09 16:22:33.000000000 +0200 +@@ -708,7 +708,6 @@ + logical ignore,l1 + c + pname = "geom_external_input" +-#define MARAT_DEBUG + #ifdef MARAT_DEBUG + write(*,*) "in "//pname + #endif +@@ -842,7 +841,7 @@ + do i=1,ns + write(*,*) isel(2*i-1),isel(2*i) + end do +- stop ++c stop + #endif + return + 998 call errquit(pname//message(1:inp_strlen(message)), +@@ -943,6 +942,9 @@ + + lsel) + + if(.not.lsel) n=n-1 ++#ifdef MARAT_DEBUG ++ write(*,*) "atom accepted",i,lsel ++#endif + end do + #ifdef MARAT_DEBUG + write(*,*) "n=",n +@@ -1049,7 +1051,6 @@ + if(i.eq.1) tags(n)=a16(2:) + c end of selection processing + end do +-#define MARAT_DEBUG + #ifdef MARAT_DEBUG + write(*,*) "n=",n + do i=1,n +@@ -1062,7 +1063,6 @@ + 40 continue + call errquit(message(1:inp_strlen(message)+1)//pname,0,0) + end +-#define MARAT_DEBUG + subroutine geom_selection(id, + + resi, + + tag, +@@ -1109,42 +1109,35 @@ + atag = tag + artag = rtag + lsel=.true. ++ if(ns.eq.0) return + c first we check for id +- write(*,*) "testing for id" +- otest = .false. + do is=1,ns + asel0=asel(is) + lnot = asel0(1:1).eq."-" + asel0=asel0(2:) +- write(*,*) "asel0",asel0 + if(asel0.eq."id") then +- otest = .true. + ilo = isel(2*is-1) + ihi = isel(2*is) +- write(*,*) "id,ilo,ihi,lsel",resi,ilo,ihi,lnot + if(id.ge.ilo.and.id.le.ihi) then + lsel=.not.lnot + else + lsel = lnot + end if ++ if(lsel) exit + #ifdef MARAT_DEBUG ++ write(*,*) "should not be here if ", lsel ++ write(*,*) "id,ilo,ihi,lsel",id,ilo,ihi,lsel + write(*,*) "new lsel",lsel + #endif + end if +- write(*,*) "fininshed testing for id",lsel +- if(lsel.and.otest) exit + end do +- + if(.not.lsel) return + +- lsel=.true. +- otest = .false. + do is=1,ns + asel0=asel(is) + lnot = asel0(1:1).eq."-" + asel0=asel0(2:) + if(asel0.eq."resi") then +- otest=.true. + ilo = isel(2*is-1) + ihi = isel(2*is) + #ifdef MARAT_DEBUG +@@ -1155,35 +1148,32 @@ + else + lsel = lnot + end if ++ if(lsel) exit + #ifdef MARAT_DEBUG + write(*,*) "new lsel",lsel + #endif + end if +- if(lsel.and.otest) exit + end do + + if(.not.lsel) return + +- lsel=.true. +- otest = .false. + do is=1,ns + asel0=asel(is) + lnot = asel0(1:1).eq."-" + asel0=asel0(2:) + if(asel0(1:5).eq."aname") then +- otest = .true. + if(atag.eq.asel0(6:)) then + lsel=.not.lnot + else + lsel = lnot + end if + end if +- if(lsel.and.otest) exit ++ if(lsel) exit ++ message = 'lsel.and.otest 1183' + end do ++ + if(.not.lsel) return + +- lsel = .true. +- otest = .false. + do is=1,ns + asel0=asel(is) + lnot = asel0(1:1).eq."-" +@@ -1195,9 +1185,9 @@ + lsel = lnot + end if + end if +- if(lsel.and.otest) exit ++ message = 'lsel.and.otest 1201' ++ if(lsel) exit + end do +- if(.not.lsel) return + + #ifdef MARAT_DEBUG + write(*,*) "out "//pname +@@ -1282,7 +1272,8 @@ + lsel=.not.lsel + end if + end if +- if(.not.lsel) exit ++ message = '.not.lsel 1289' ++ if(.not.lsel) goto 40 + end do + #ifdef MARAT_DEBUG + write(*,*) "out "//pname +@@ -3620,22 +3611,22 @@ + c ----- Special check for Xe -------------------------------------- + c ----- Bq are ghost centers and not to be touched ---------------- + c +- 230 continue +- do icenter=1,ncenter +- if ((inp_compare(.false.,tags(icenter)(1:1),'x')).and. +- & (.not.inp_compare(.false.,tags(icenter)(1:2),'xe'))) then +- do jcenter=icenter+1,ncenter +- coords(1,jcenter-1)=coords(1,jcenter) +- coords(2,jcenter-1)=coords(2,jcenter) +- coords(3,jcenter-1)=coords(3,jcenter) +- charge(jcenter-1)=charge(jcenter) +- tags(jcenter-1)=tags(jcenter) +- enddo +- ncenter=ncenter-1 +- found_cart = .true. +- goto 230 +- endif +- enddo ++c230 continue ++c do icenter=1,ncenter ++c if ((inp_compare(.false.,tags(icenter)(1:1),'x')).and. ++c & (.not.inp_compare(.false.,tags(icenter)(1:2),'xe'))) then ++c do jcenter=icenter+1,ncenter ++c coords(1,jcenter-1)=coords(1,jcenter) ++c coords(2,jcenter-1)=coords(2,jcenter) ++c coords(3,jcenter-1)=coords(3,jcenter) ++c charge(jcenter-1)=charge(jcenter) ++c tags(jcenter-1)=tags(jcenter) ++c enddo ++c ncenter=ncenter-1 ++c found_cart = .true. ++c goto 230 ++c endif ++c enddo + C + RETURN + 9999 FORMAT(A80) +Index: nwchem-6.1/src/gradients/grad_force.F +=================================================================== +--- nwchem-6.1.orig/src/gradients/grad_force.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/gradients/grad_force.F 2012-09-09 16:22:33.000000000 +0200 +@@ -215,8 +215,8 @@ + if (.not. rtdb_cget(rtdb, 'mcscf:input vectors', 1, movecs_in)) + $ call errquit('gradients: MCSCF MO vectors not defined',0, + & RTDB_ERR) +- scftype = 'mcscf' +- lscftype = 'mcscf' ++ scftype = 'MCSCF' ++ lscftype = 'MCSCF' + else if (theory .eq. 'dft') then + odft = .true. + if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in)) +@@ -256,10 +256,13 @@ + else + omp2 = .false. + end if +- ++c ++ call inp_ucase(scftype) ++ call inp_ucase(lscftype) ++c + C scftype: MCSCF, RHF, ROHF or UHF + +- if (scftype .eq. 'mcscf') then ++ if (scftype .eq. 'MCSCF') then + if (.not. rtdb_get(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) + $ nclosed = 0 + if (.not. rtdb_get(rtdb, 'mcscf:nact', mt_int, 1, nopen)) +@@ -304,8 +307,6 @@ + end if + + end if +-c +- call inp_ucase(scftype) + + C # of eigenvalues and density matrices + if (omp2) then +Index: nwchem-6.1/src/input/memory_def.F +=================================================================== +--- nwchem-6.1.orig/src/input/memory_def.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/input/memory_def.F 2012-09-09 16:22:33.000000000 +0200 +@@ -38,7 +38,7 @@ + C the lowest priority quantit(y/ies) will be modified to resolve + C them. + C +-C On input, ?Source = 'U' indicates user-provided input. All others ++C On input, Source = 'U' indicates user-provided input. All others + C must be 'N' for "not specified". On output, notations may be: + C N)ot specified + C F)ile .nwchemrc +@@ -216,6 +216,20 @@ + Total = Total_Dflt + TSource = 'D' ! Default + EndIf ++c ++c Set up defaults, the remaining inputs are considered as ++c modifications of the defaults ++c ++ If (inp_compare(.false.,GSource, 'N')) Then ++ Global = Global_Frc*Total_Dflt ++ EndIf ++ If (inp_compare(.false.,HSource, 'N')) Then ++ Heap = Heap_Frc*Total_Dflt ++ EndIf ++ If (inp_compare(.false.,SSource, 'N')) Then ++ Stack = Stack_Frc*Total_Dflt ++ EndIf ++c + C + C Work out which variable(s) may be overridden based on the sources + C of the others. +@@ -225,66 +239,139 @@ + HOverride = memory_override(HSource,TSource,SSource,GSource) + GOverride = memory_override(GSource,TSource,SSource,HSource) + c +- if (.not.(TOverride.or.SOverride.or.HOverride.or.GOverride)) then ++c There are 16 potential cases which we work out below ++c ++ if (TOverride) then ++ if (SOverride) then ++ if (HOverride) then ++ if (GOverride) then ++c T T T T: all settings have equal priority so they must ++c match + if (Total .ne. Stack + Heap + Global) then + Call ErrQuit( + & 'Memory_Defaults: Inconsistent memory specification', + & Total-Stack-Heap-Global, INPUT_ERR) + endif +- else if (SOverride.or.HOverride.or.GOverride) then +- if (SOverride.and.HOverride.and.GOverride) then +- Stack = Stack_Frc*Total ++ else ! GOverride ++c T T T F: global is set, all others to be computed. ++c compute total as sum of the rest. ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ endif ! GOverride ++ else ! HOverride ++ if (GOverride) then ++c T T F T: heap is set, all others to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ else ! GOverride ++c T T F F: heap and global are set all others to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ endif ! GOverride ++ endif ! HOverride ++ else ! SOverride ++ if (HOverride) then ++ if (GOverride) then ++c T F T T: stack is set, all others to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ else ! GOverride ++c T F T F: stack and global are set, all others to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ endif ! GOverride ++ else ! HOverride ++ if (GOverride) then ++c T F F T: stack and heap are set, all others to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ else ! GOverride ++c T F F F: stack, heap and global are set, total to be computed. ++c compute total as sum of the rest ++ TSource = 'C' ++ Total = Stack+Heap+Global ++ endif ! GOverride ++ endif ! HOverride ++ endif ! SOVerride ++ else ! TOverride ++ if (SOverride) then ++ if (HOverride) then ++ if (GOverride) then ++c F T T T: total is set, all others are to be computed. ++c split total according to standard fractions + SSource = 'C' +- Heap = Heap_Frc*Total + HSource = 'C' +- Global = Global_Frc*Total + GSource = 'C' +- else if ((.not.SOverride).and.HOverride.and.GOverride) then +- Heap = Heap_Frc*(Total-Stack) ++ Stack = Stack_Frc*Total ++ Heap = Heap_Frc*Total ++ Global = Global_Frc*Total ++ else ! GOverride ++c F T T F: total and global are set, all others are to be computed. ++c split remainder of total according to standard fractions ++ SSource = 'C' + HSource = 'C' +- Global = Global_Frc*(Total-Stack) +- GSource = 'C' +- else if ((.not.HOverride).and.SOverride.and.GOverride) then +- Stack = Stack_Frc*(Total-Heap) ++ Stack = Stack_Frc*(Total-Global)/(Stack_Frc+Heap_Frc) ++ Heap = Heap_Frc*(Total-Global)/(Stack_Frc+Heap_Frc) ++ endif ! GOverride ++ else ! HOverride ++ if (GOverride) then ++c F T F T: total and heap are set, all others are to be computed. ++c split remainder of total according to standard fractions + SSource = 'C' +- Global = Global_Frc*(Total-Heap) + GSource = 'C' +- else if ((.not.GOverride).and.SOverride.and.HOverride) then +- Stack = Stack_Frc*(Total-Global) ++ Stack = Stack_Frc*(Total-Heap)/(Stack_Frc+Global_Frc) ++ Global = Global_Frc*(Total-Heap)/(Stack_Frc+Global_Frc) ++ else ! GOverride ++c F T F F: total, heap and global are set, stack is to be computed. + SSource = 'C' +- Heap = Heap_Frc*(Total-Global) +- GSource = 'C' +- else if ((.not.SOverride).and.(.not.HOverride).and.GOverride) +- & then +- Global = Global_Frc*(Total-Stack-Heap) ++ Stack = Total-Heap-Global ++ endif ! GOverride ++ endif ! HOverride ++ else ! SOverride ++ if (HOverride) then ++ if (GOverride) then ++c F F T T: total and stack are set, all others are to be computed. ++c split remainder of total according to standard fractions ++ HSource = 'C' + GSource = 'C' +- else if ((.not.HOverride).and.(.not.GOverride).and.SOverride) +- & then +- Stack = Stack_Frc*(Total-Heap-Global) +- SSource = 'C' +- else if ((.not.SOverride).and.(.not.GOverride).and.HOverride) +- & then +- Heap = Heap_Frc*(Total-Stack-Global) ++ Heap = Heap_Frc*(Total-Stack)/(Global_Frc+Heap_Frc) ++ Global = Global_Frc*(Total-Stack)/(Global_Frc+Heap_Frc) ++ else ! GOverride ++c F F T F: total, stack and global are set, heap is to be computed. + HSource = 'C' +- endif +- Heap = max(0,Heap) +- Stack = max(0,Stack) +- Global = max(0,Global) +- if (TOverride) then ++ Heap = Total-Stack-Global ++ endif ! GOverride ++ else ! HOverride ++ if (GOverride) then ++c F F F T: total, stack and heap are set, global is to be computed. ++ GSource = 'C' ++ Global = Total-Stack-Heap ++ else ! GOverride ++c F F F F: total, stack, heap and global are set, the settings ++c better match + if (Total .ne. Stack + Heap + Global) then +- Total = Stack + Heap + Global +- TSource = 'R' +- endif ++ Call ErrQuit( ++ & 'Memory_Defaults: Inconsistent memory specification', ++ & Total-Stack-Heap-Global, INPUT_ERR) + endif +- else ! (TOverride) ++ endif ! GOverride ++ endif ! HOverride ++ endif ! SOVerride ++ endif ! TOverride ++c + Heap = max(0,Heap) + Stack = max(0,Stack) + Global = max(0,Global) ++ Total = max(0,Total) + if (Total .ne. Stack + Heap + Global) then + Total = Stack + Heap + Global + TSource = 'R' + endif +- endif + * + * rjh: ensure that heap+stack are at least 6 mb + * +@@ -343,8 +430,8 @@ + c + Highest = 'N' + Lowest = 'U' +- if ((Highest.eq.'N').and.(Tvar1.eq.'D'.or.Tvar1.eq.'F'.or. +- & Tvar1.eq.'E'.or.Tvar1.eq.'U')) then ++ if ((Highest.eq.'N').and.(Tvar1.eq.'F'.or.Tvar1.eq.'E'.or. ++ & Tvar1.eq.'U')) then + Highest = Tvar1 + else if ((Highest.eq.'D').and.(Tvar1.eq.'F'.or.Tvar1.eq.'E'.or. + & Tvar1.eq.'U')) then +@@ -354,8 +441,8 @@ + else if ((Highest.eq.'E').and.(Tvar1.eq.'U')) then + Highest = Tvar1 + endif +- if ((Highest.eq.'N').and.(Tvar2.eq.'D'.or.Tvar2.eq.'F'.or. +- & Tvar2.eq.'E'.or.Tvar2.eq.'U')) then ++ if ((Highest.eq.'N').and.(Tvar2.eq.'F'.or.Tvar2.eq.'E'.or. ++ & Tvar2.eq.'U')) then + Highest = Tvar2 + else if ((Highest.eq.'D').and.(Tvar2.eq.'F'.or.Tvar2.eq.'E'.or. + & Tvar2.eq.'U')) then +@@ -365,8 +452,8 @@ + else if ((Highest.eq.'E').and.(Tvar2.eq.'U')) then + Highest = Tvar2 + endif +- if ((Highest.eq.'N').and.(Tvar3.eq.'D'.or.Tvar3.eq.'F'.or. +- & Tvar3.eq.'E'.or.Tvar3.eq.'U')) then ++ if ((Highest.eq.'N').and.(Tvar3.eq.'F'.or.Tvar3.eq.'E'.or. ++ & Tvar3.eq.'U')) then + Highest = Tvar3 + else if ((Highest.eq.'D').and.(Tvar3.eq.'F'.or.Tvar3.eq.'E'.or. + & Tvar3.eq.'U')) then +@@ -445,6 +532,8 @@ + memory_override = .true. + else if ((Lowest.eq.'D').and.(Tcandidate.eq.'N')) then + memory_override = .true. ++ else if ((Lowest.eq.'N').and.(Tcandidate.eq.'D')) then ++ memory_override = .true. + endif + endif + c +Index: nwchem-6.1/src/mcscf/mcscf.F +=================================================================== +--- nwchem-6.1.orig/src/mcscf/mcscf.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/mcscf/mcscf.F 2012-09-09 16:22:33.000000000 +0200 +@@ -595,6 +595,7 @@ + call sym_movecs_adapt(basis, 1.d-8, g_movecs, + $ int_mb(k_sym), nmixed) + call ga_orthog_mos(basis, g_movecs) ++ call movecs_fix_phase(g_movecs) + c + call mcscf_save_vec(rtdb,geom,basis, nbf, + $ dbl_mb(k_evals), dbl_mb(k_occ), g_movecs) +@@ -671,7 +672,6 @@ + call ecce_print1('two-electron energy', mt_dbl, etwo, 1) + call ecce_print1('one-electron energy', mt_dbl, eone, 1) + call ecce_print1('nuclear repulsion energy', mt_dbl, enrep, 1) +- call movecs_fix_phase(g_movecs) + call movecs_ecce(nbf, nbf, 1, min(nclosed+nact+20,nbf), + $ dbl_mb(k_evals), + $ dbl_mb(k_occ), int_mb(k_sym), +Index: nwchem-6.1/src/mcscf/mcscf_fcore.F +=================================================================== +--- nwchem-6.1.orig/src/mcscf/mcscf_fcore.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/mcscf/mcscf_fcore.F 2012-09-09 16:22:33.000000000 +0200 +@@ -75,8 +75,8 @@ + endif + enddo + enddo +- + c ++ call ga_sync() + c + c + return +Index: nwchem-6.1/src/moints/moints_semi.F +=================================================================== +--- nwchem-6.1.orig/src/moints/moints_semi.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/moints/moints_semi.F 2012-09-09 16:22:33.000000000 +0200 +@@ -259,10 +259,12 @@ + if(eaf_size_in_mb.ne.0) then + eaftype=1000000+eaf_size_in_mb*1024*1024 + else +- eaftype=1000000+inntsize*k_file_size*11/10 ++ eaftype=1000000+(inntsize*max(1024d0,k_file_size)* ++ * 11)/10 + endif + if(ga_nodeid().eq.0) then +- write(6,*)' EAF moints', eaf_size_in_mb, eaftype ++ write(6,*)' EAF moints', eaf_size_in_mb, eaftype, ++ C k_file_size + call util_flush(6) + endif + #else +Index: nwchem-6.1/src/mp2_grad/mp2_back_transform.F +=================================================================== +--- nwchem-6.1.orig/src/mp2_grad/mp2_back_transform.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/mp2_grad/mp2_back_transform.F 2012-09-09 16:22:33.000000000 +0200 +@@ -147,7 +147,8 @@ + if(eaf_size_in_mb.ne.0) then + eaftype=1000000+eaf_size_in_mb*1024*1024 + else +- eaftype=1000000+inntsize*p_file_size*11/10 ++ eaftype=1000000+(inntsize*max(1024d0,p_file_size)* ++ * 11)/10 + endif + if(ga_nodeid().eq.0) then + write(6,*)' EAF nonsep ', +Index: nwchem-6.1/src/mp2_grad/mp2_grad_doit.F +=================================================================== +--- nwchem-6.1.orig/src/mp2_grad/mp2_grad_doit.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/mp2_grad/mp2_grad_doit.F 2012-09-09 16:22:33.000000000 +0200 +@@ -272,7 +272,8 @@ + if(eaf_size_in_mb.ne.0) then + eaftype=1000000+eaf_size_in_mb*1024*1024 + else +- eaftype=1000000+inntsize*k_file_size*11/10 ++ eaftype=1000000+(inntsize*max(1024d0,k_file_size)* ++ * 11)/10 + endif + #else + eaftype=EAF_RW +Index: nwchem-6.1/src/nwdft/coulomb/dft_fitcd.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/coulomb/dft_fitcd.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/coulomb/dft_fitcd.F 2012-09-09 16:22:33.000000000 +0200 +@@ -567,6 +567,7 @@ + #else + call dcopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) + c ++ call ga_sync() + call ga_distribution(g_cdinv,me,ilo,ihi,jlo,jhi) + if (ilo.gt.0) then + call ga_access(g_cdinv, ilo, ihi, jlo, jhi, adrc, ldc) +@@ -584,7 +585,7 @@ + call ga_release(g_cdinv, ilo, ihi, jlo, jhi) + endif + #endif +-cedo call ga_sync ++ call ga_sync + call ga_dgop(Msg_CD_coef,CD_coef,nbf_cd*nfit,'+') + c!!! What Msg should be here? !!! + call ga_dgop(Msg_Tcgtf,dbl_mb(iTcgtf),nbf_cd,'+') +Index: nwchem-6.1/src/nwdft/coulomb/dft_fitvc.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/coulomb/dft_fitvc.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/coulomb/dft_fitvc.F 2012-09-09 16:22:33.000000000 +0200 +@@ -240,12 +240,11 @@ + if(dermat) then + call errquit('fitvc: not coded yet',0,0) + else +- if(ifirstd.ne.ifirstc) +- S call dscal(nshbfc*nshbfd, 2d0, dbl_mb(isvec), 1) +- call ga_put(g_vc, +- * ifirstd,ilastd, +- * ifirstc,ilastc, +- * dbl_mb(isvec),nshbfd) ++ call sca_lab_mat(AO_bas_han,ishc,ishd, ++ & nshbfc,nshbfd,g_vc, ++!old & DBL_MB(isvec+(imat-1)*Nao2),dbl_mb(isvec2), ++ & DBL_MB(isvec),dbl_mb(isvec2), ++ . 'put') + endif + c + endif +@@ -411,12 +410,10 @@ + & DBL_MB(isvec),dbl_mb(isvec2), + . 'put') + else +- if(ifirstd.ne.ifirstc) +- S call dscal(nshbfc*nshbfd, 2d0, dbl_mb(isvec), 1) +- call ga_put(g_vc, +- * ifirstd,ilastd, +- * ifirstc,ilastc, +- * dbl_mb(isvec),nshbfd) ++ call sca_lab_mat(AO_bas_han,ishc,ishd, ++ & nshbfc,nshbfd,g_vc, ++ & DBL_MB(isvec),dbl_mb(isvec2), ++ . 'put') + endif + endif + c +@@ -447,7 +444,6 @@ + c + c + n1 = nxtask(-nproc,icount) +- call ga_symmetrize(g_vc) + c + if(.not.ma_pop_stack(lcd_shell)) + & call errquit('dft_fitvc: cannot pop stack',0,0) +@@ -470,6 +466,7 @@ + c !!! Looks like g_2ceri not needed in that case + c + Ecoul2=0.D0 ++ call ga_sync() + call ga_distribution(g_2ceri,me,ilo,ihi,jlo,jhi) + if (ilo.gt.0) then + call ga_access(g_2ceri, ilo, ihi, jlo, jhi, adrc, ldc) +@@ -486,7 +483,7 @@ + Ecoul2=Ecoul2*0.5D0 + c + c write(*,*)'*** After destroy g_2ceri' +-c call ga_sync ++ call ga_sync + call ga_dgop(Msg_Ecoul2,Ecoul2,1,'+') + if (IOLGC)then + if (.not. ga_destroy(g_2ceri)) call errquit +Index: nwchem-6.1/src/nwdft/grid/grid_atom_type_info.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/grid/grid_atom_type_info.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/grid/grid_atom_type_info.F 2012-09-09 16:22:33.000000000 +0200 +@@ -162,11 +162,19 @@ + c + if (abs(znuc_atom_type(itype)).lt.EPS) then ! uncharged ghost atom; + c +-c identify atom label following "bq" ++c identify atom label following "bq" or "x" (we already know this ++c cannot be element Xeon). + c + iptr=3 + c hack for nbo + if(tag(3:4).eq.'gh') iptr=5 ++c ++c Dummy centers (i.e. X, XH, X1, whatever) by convention ++c cannot have charges or basis sets. They are purely ++c mathematical constructs to specify complex Z-matrices. ++c Hence they should always have i_atomic_number .eq. 0 ++c no matter what follows the X. ++c + if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2 + if (.not. geom_tag_to_element(tag(iptr:), symbol, + & element, i_atomic_number)) then +@@ -180,6 +188,10 @@ + & 0, INPUT_ERR) + & + endif ++ else ++ if (inp_compare(.false.,tag(1:1),'X')) then ++ i_atomic_number = 0 ++ endif + endif + c + c +Index: nwchem-6.1/src/nwdft/grid/grid_cleanup.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/grid/grid_cleanup.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/grid/grid_cleanup.F 2012-09-09 16:22:33.000000000 +0200 +@@ -17,21 +17,15 @@ + c + c case of pure HF X + c +- if(.not.xc_gotxc()) return ++ if(.not.xc_gotxc().or.(.not.file_opened)) return + c + c + call grid_closecache + if(.not.largenode) then + if(.not.grid_file_close(okeep)) call + . errquit(' grclup: file_close failed',0, DISK_ERR) +-#if 0 +- if(.not.okeep) then +- open(unit=gr_unit,file=grinfo) +- close(unit=gr_unit,status='delete') +- endif +-#else +-#endif + endif ++ file_opened=.false. + + c + return +Index: nwchem-6.1/src/nwdft/grid/grid_eaf.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/grid/grid_eaf.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/grid/grid_eaf.F 2012-09-09 16:22:33.000000000 +0200 +@@ -11,6 +11,7 @@ + #include "stdio.fh" + #include "util.fh" + #include "grid_eaf.fh" ++#include "inp.fh" + integer fdg + character*(*) grinfo, what + double precision enuc_in +@@ -26,7 +27,7 @@ + cgrinfo enuc in first record + if(what.eq.'write') then + uenuc=enuc_in +-#if 0 ++#if 1 + cdump garbage on next record to invalidate fields + uvect(1)=-123 + uvect(2)=-123 +@@ -61,6 +62,7 @@ + c + integer foplog,ierr + logical otrace ++ ierr=0 + c + otrace = util_print('grinfodebug',print_debug) + if(otrace) then +@@ -78,14 +80,19 @@ + uvect(2)=max_cache_rec + uvect(3)=n_rec_in_file + uvect(4)=foplog ++ fdg=1 + else + max_file_rec =uvect(1) + max_cache_rec=uvect(2) + n_rec_in_file=uvect(3) + foplog =uvect(4) + file_opened=foplog.eq.1 ++c if(fdg.eq.-1) then ++c ierr=-1 ++c file_opened=.false. ++c n_rec_in_file=0 ++c endif + endif +- ierr=0 + if (otrace) then + write(LuOut,*) '2INFO ' // what(1:4) // ' from ',grinfo + write(LuOut,*) ' ierr ',ierr +Index: nwchem-6.1/src/nwdft/grid/grid_file.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/grid/grid_file.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/grid/grid_file.F 2012-09-09 16:22:33.000000000 +0200 +@@ -42,10 +42,9 @@ + character*80 errmsg + character*256 grinfo_in + external util_scratch_dir_avail_for_me +- logical grid_file_rewind ++ logical grid_file_rewind,grid_file_close + logical oreafail +- integer eaftypegr +- external grid_file_rewind ++ external grid_file_rewind,grid_file_close + logical grid_grinfoinit,grid_grinfo2,grid_ptsalloc + external grid_grinfoinit,grid_grinfo2,grid_ptsalloc + c Open file returning CHEMIO filehandle (not yet) +@@ -191,6 +190,9 @@ + grid_file_open=.true. + if (.not. grid_file_rewind()) + $ call errquit('grfile: rewinding gridpts?',1, DISK_ERR) ++cbugfix for idle procs ++ if(n_rec_in_file.le.0) return ++ + file_opened=.false. + filedump_opened=.false. + #ifndef EAFHACK +@@ -198,7 +200,7 @@ + #else + ierr=-1 + if(grid_ptsalloc(fd,eaf_size_in_dbl, +- C actualname))ierr=0 ++ C 'gridpts'))ierr=0 + #endif + if (ierr .ne. 0) then + call eaf_errmsg(ierr,errmsg) +@@ -231,7 +233,7 @@ + logical oprint,lstatus + integer ierr + double precision ll +- logical grid_grinfo2,grid_ptsdel ++ logical grid_grinfo2,grid_ptsdel,file_closedone + external grid_grinfo2,grid_ptsdel + oprint=util_print('iostats',print_high).and.ga_nodeid().eq.0 + c +@@ -242,15 +244,7 @@ + if (eaf_close(fd) .ne. 0) call errquit + $ ('grid_file_close: eaf_close failed',0, DISK_ERR) + #endif +- if (.not. okeep) then +-#ifndef EAFHACK +- if (eaf_delete(actualname) .ne. 0) call errquit +- $ ('grid_file_close: delete failed', 0, DISK_ERR) +-#else +- if (.not.grid_ptsdel(fd)) call errquit +- $ ('grid_file_close: delete failed', 1, MA_ERR) +-#endif +- endif ++ file_closedone=.true. + endif + c + if(okeep) then +@@ -262,10 +256,25 @@ + fdg=-1 + endif + else ++#ifndef EAFHACK ++ if(fd.ne.-1) then ++ if(.not.file_closedone) then ++ if (eaf_close(fd) .ne. 0) call errquit ++ $ ('grid_file_close: eaf_close2 for fd ',fd, DISK_ERR) ++ endif ++ if (eaf_delete(actualname) .ne. 0) call errquit ++ $ ('grid_file_close: delete failed', 0, DISK_ERR) ++ endif ++#else ++ if (.not.grid_ptsdel(fd)) call errquit ++ $ ('grid_file_close: delete failed', 1, MA_ERR) ++#endif + fdg=-1 + endif + c ++#ifdef OLD + call ga_igop(msg_grid_stat1, n_rec_in_file, 1, '+') ++#endif + if (oprint) then + write(LuOut,1) n_rec_in_file + 1 format(/ +@@ -273,6 +282,7 @@ + call util_flush(LuOut) + end if + 2001 continue ++ + if (otrace) then + write(LuOut,*) ' grid_file: closing ', + $ actualname(1:inp_strlen(actualname)) +@@ -340,8 +350,8 @@ + #include "stdio.fh" + #include "global.fh" + logical oend ! [input] +- logical grid_opencache,status,grid_ptsalloc +- external grid_opencache,grid_ptsalloc ++ logical grid_opencache,status,grid_ptsalloc,grid_file_close ++ external grid_opencache,grid_ptsalloc,grid_file_close + c + c Write the grid_pts buffer to disk. For all but the + c end record it is called with oend=.false. meaning +@@ -395,7 +405,7 @@ + #else + ierr=-1 + if(grid_ptsalloc(fd,eaftype-1000000, +- C actualname)) ierr=0 ++ C 'gridpts')) ierr=0 + #endif + if(ierr.ne.0) call + E errquit('grid_pckbufw: eaf_open failed', 0, +@@ -662,7 +672,7 @@ + c + grid_test_mem = .false. + c +- if (file_opened) return ++cbad if (file_opened) return + oreopen=.false. + if (.not. rtdb_get(rtdb, 'grid:filesize', + $ MT_INT, 1, filesize)) filesize = 0 +@@ -902,7 +912,6 @@ + #include "errquit.fh" + #include "geom.fh" + #include "cgridfile.fh" +-cedo#include "bgj.fh" + c + integer geom ![in] + c +Index: nwchem-6.1/src/nwdft/so_dft/dft_scaleMO_so.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/so_dft/dft_scaleMO_so.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/so_dft/dft_scaleMO_so.F 2012-09-09 16:22:33.000000000 +0200 +@@ -95,7 +95,9 @@ + write(*,191) nTotOcc,ac_occ,diff_occ,error_Iocc + 191 format('(nTotOcc,ac_occ,diff_occ,error_Iocc)=(',i4,',',f15.8, + & ',',f15.8,',',f15.8) +- stop ++ call errquit('scaleMO_so: no. electrons from occupations '// ++ & 'keyword does not match the total no. electrons', ++ & ac_occ,UERR) + else + c ---- Calculate Sqrt(n_i) + c if (ga_nodeid().eq.0) +Index: nwchem-6.1/src/nwdft/so_dft/dft_scf_so.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/so_dft/dft_scf_so.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/so_dft/dft_scf_so.F 2012-09-09 16:22:33.000000000 +0200 +@@ -461,25 +461,25 @@ + & g_moso(1))) + & call errquit('dft_scf_so: error creating Movecs Re',0, + & GA_ERR) +- if(.not.ga_create(mt_dbl,nbf_ao,nbf_ao,'Movecs Re',0,0, +- & g_gmovecs(1))) +- & call errquit('dft_scf_so: error creating Movecs Re',0, +- & GA_ERR) ++c if(.not.ga_create(mt_dbl,nbf_ao,nbf_ao,'Movecs Re',0,0, ++c & g_gmovecs(1))) ++c & call errquit('dft_scf_so: error creating Movecs Re',0, ++c & GA_ERR) + c + c imaginary molecular orbital vectors + if(.not.ga_create(mt_dbl,nbf_mo, nbf_mo,'Movecs Im',0,0, + & g_moso(2))) + & call errquit('dft_scf_so: error creating Movecs Im',0, + & GA_ERR) +- if(.not.ga_create(mt_dbl,nbf_ao, nbf_ao,'Movecs Im',0,0, +- & g_gmovecs(2))) +- & call errquit('dft_scf_so: error creating Movecs Im',0, +- & GA_ERR) ++c if(.not.ga_create(mt_dbl,nbf_ao, nbf_ao,'Movecs Im',0,0, ++c & g_gmovecs(2))) ++c & call errquit('dft_scf_so: error creating Movecs Im',0, ++c & GA_ERR) + c + call ga_zero(g_moso(1)) + call ga_zero(g_moso(2)) +- call ga_zero(g_gmovecs(1)) +- call ga_zero(g_gmovecs(2)) ++c call ga_zero(g_gmovecs(1)) ++c call ga_zero(g_gmovecs(2)) + c + call ga_sync() + c +Index: nwchem-6.1/src/nwdft/util/get_col.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/util/get_col.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/util/get_col.F 2012-09-09 16:22:33.000000000 +0200 +@@ -1,17 +1,27 @@ + subroutine get_col(g_a,n,i,vec) +-C$Id: get_col.F 19696 2010-10-29 16:53:42Z d3y133 $ ++C$Id: get_col.F 22276 2012-04-04 23:20:49Z d3y133 $ + implicit none ++c ++c Apparently this is a wrapper routine to get a single column out ++c of a Global Array. So logically VEC is intended as an array of ++c N-by-1, and hence the leading dimension fed to GA_GET should be N. ++c + integer g_a,n,i +- double precision vec(n) +- call ga_get(g_a, +- * 1,n,i,i,vec,1) ++ double precision vec(n,1) ++ call ga_get(g_a,1,n,i,i,vec,n) + return + end ++ ++ + subroutine put_col(g_a,n,i,vec) + implicit none ++c ++c Apparently this is a wrapper routine to put a single column into ++c a Global Array. So logically VEC is intended as an array of ++c N-by-1, and hence the leading dimension fed to GA_PUT should be N. ++c + integer g_a,n,i +- double precision vec(n) +- call ga_put(g_a, +- * 1,n,i,i,vec,1) ++ double precision vec(n,1) ++ call ga_put(g_a,1,n,i,i,vec,n) + return + end +Index: nwchem-6.1/src/nwdft/xc/xc_exso.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_exso.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_exso.F 2012-09-09 16:22:33.000000000 +0200 +@@ -91,14 +91,16 @@ + call ga_zero(g_jk(2)) + call ga_zero(g_jk(3)) + call ga_zero(g_jk(4)) ++c + jfac(1)=zero + jfac(2)=zero + jfac(3)=zero + jfac(4)=zero ++c + kfac(1)=zero +- kfac(2)=one ++ kfac(2)=-one + kfac(3)=zero +- kfac(4)=one ++ kfac(4)=-one + c + c Im(Kaa) and Im(Kbb) (g_dens(1) and g_dens(2)) + c +@@ -120,14 +122,13 @@ + endif + call fock_2e(geom, AO_bas_han, 4, jfac, kfac, + & tol2e, oskel, g_d(1), g_jk(1), .true.) +- call ga_scale(g_jk(2),dble(-1.0d0)) +- call ga_scale(g_jk(4),dble(-1.0d0)) +- call asym_fock2e(g_jk(2)) +- call asym_fock2e(g_jk(4)) ++ call asym_fock2e(g_jk(2)) ! asymmetrize outside ++ call asym_fock2e(g_jk(4)) ! asymmetrize outside + c + exc(1) = exc(1) + xfac(1)*0.5d0*( ! All exchange energy (i.i=-1) + $ onem*ga_ddot(g_dens(1),g_jk(2)) + + $ onem*ga_ddot(g_dens(2),g_jk(4))) ++c + call ga_dadd_patch(1.0d0,g_fockso(2),1,nao,1,nao, + & xfac(1),g_jk(2), 1,nao,1,nao, + & g_fockso(2),1,nao,1,nao) +@@ -165,22 +166,28 @@ + g_d(4) = g_dens(2) + call fock_2e(geom, AO_bas_han, 4, jfac, kfac, + & tol2e, oskel, g_d(1), g_jk(1), .true.) +- call ga_scale(g_jk(2),dble(-1.0d0)) +- call ga_scale(g_jk(4),dble(-1.0d0)) + call ga_transpose(g_jk(4),g_jk(1)) + call ga_add(dble(0.5d0),g_jk(2),dble(0.5d0),g_jk(1), +- & g_jk(2)) !g_jk(2) has Kab +- call ga_transpose(g_jk(2),g_jk(4)) ++ & g_jk(1)) ++c ++ call ga_transpose(g_jk(2),g_jk(3)) ++ call ga_add(dble(0.5d0),g_jk(4),dble(0.5d0),g_jk(3), ++ & g_jk(3)) + c +- exc(1) = exc(1) - xfac(1)*0.5d0*( ! All exchange energy ++ call ga_copy(g_jk(1),g_jk(2)) ++ call ga_copy(g_jk(3),g_jk(4)) ++c ++ exc(1) = exc(1) + xfac(1)*0.5d0*( ! All exchange energy + $ ga_ddot(g_dens(1),g_jk(2)) + + $ ga_ddot(g_dens(2),g_jk(4))) ++c + call ga_dadd_patch(1.0d0,g_fockso(1),1,nao,nao+1,2*nao, +- & -xfac(1),g_jk(2), 1,nao,1,nao, ++ & xfac(1),g_jk(2), 1,nao,1,nao, + & g_fockso(1),1,nao,nao+1,2*nao) + call ga_dadd_patch(1.0d0,g_fockso(1),nao+1,2*nao,1,nao, +- & -xfac(1),g_jk(4), 1,nao,1,nao, ++ & xfac(1),g_jk(4), 1,nao,1,nao, + & g_fockso(1),nao+1,2*nao,1,nao) ++c + if (oprint_intermediate_xc)then + if(me.eq.0)write(*,*)'Fock XC matrix:Re(Kab) and Im(Kab):' + call ga_print(g_jk(2)) +@@ -209,23 +216,29 @@ + g_d(4) = g_dens(2) + call fock_2e(geom, AO_bas_han, 4, jfac, kfac, + & tol2e, oskel, g_d(1), g_jk(1), .true.) +- call ga_scale(g_jk(2),dble(-1.0d0)) +- call ga_scale(g_jk(4),dble(-1.0d0)) ++c + call ga_transpose(g_jk(4),g_jk(1)) + call ga_add(dble(0.5d0),g_jk(2),dble(-0.5d0),g_jk(1), +- & g_jk(2)) +- call ga_transpose(g_jk(2),g_jk(4)) +- call ga_scale(g_jk(4),dble(-1.0d0)) ++ & g_jk(1)) ++c ++ call ga_transpose(g_jk(2),g_jk(3)) ++ call ga_add(dble(0.5d0),g_jk(4),dble(-0.5d0),g_jk(3), ++ & g_jk(3)) ++c ++ call ga_copy(g_jk(1),g_jk(2)) ++ call ga_copy(g_jk(3),g_jk(4)) + c + exc(1) = exc(1) + xfac(1)*0.5d0*( ! All exchange energy + $ onem*ga_ddot(g_dens(1),g_jk(2)) + + $ onem*ga_ddot(g_dens(2),g_jk(4))) ++c + call ga_dadd_patch(1.0d0,g_fockso(2),1,nao,nao+1,2*nao, + & xfac(1),g_jk(2), 1,nao,1,nao, + & g_fockso(2),1,nao,nao+1,2*nao) + call ga_dadd_patch(1.0d0,g_fockso(2),nao+1,2*nao,1,nao, + & xfac(1),g_jk(4), 1,nao,1,nao, + & g_fockso(2),nao+1,2*nao,1,nao) ++c + if (oprint_intermediate_xc)then + if(me.eq.0)write(*,*)'Fock XC matrix:Re(Kba) and Im(Kba):' + call ga_print(g_jk(2)) +@@ -247,6 +260,7 @@ + $ ('xc_exso: ga corrupt?',1, GA_ERR) + endif + if (oprint_time)call dft_tstamp(' After call to fock_2e. ') ++c + if (oprint_intermediate_xc)then + if(me.eq.0)write(*,*)'Fock XC matrix:Leaving xc_exso:' + c call ga_print(g_fockso(1)) +@@ -260,6 +274,7 @@ + return + end + c ++c antisymmetrize fock matrix + subroutine asym_fock2e(g_fock) + implicit none + #include "errquit.fh" +Index: nwchem-6.1/src/nwdft/xc/xc_hcth.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_hcth.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_hcth.F 2012-09-09 16:22:33.000000000 +0200 +@@ -682,9 +682,11 @@ + rho = rhoa + rhob + + s_a2=0.d0 +- if(za.gt.tol_rho) s_a2 = za**2.D0 / rhoa**(8.D0/3.D0) ++ if(za.gt.tol_rho.and.rhoa.gt.tol_rho) ++ + s_a2 = za**2.D0 / rhoa**(8.D0/3.D0) + s_b2=0.d0 +- if(zb.gt.tol_rho) s_b2 = zb**2.D0 / rhob**(8.D0/3.D0) ++ if(zb.gt.tol_rho.and.rhob.gt.tol_rho) ++ + s_b2 = zb**2.D0 / rhob**(8.D0/3.D0) + s_avg2 = 0.5D0*(s_a2 + s_b2) + + u_caa = 0.2D0*s_a2/(1.D0+0.2D0*s_a2) +Index: nwchem-6.1/src/nwdft/xc/xc_kt1.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_kt1.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_kt1.F 2012-09-09 16:22:33.000000000 +0200 +@@ -152,7 +152,7 @@ + g = GAMKT * gamma * gdenom + c + Ex = Ex + g*qwght(n)*fac +- if (ldew) func(n) = func(n) + 2d0*g*fac ++ if (ldew) func(n) = func(n) + g*fac + Amat(n,1) = Amat(n,1) - (4d0/3d0)*GAMKT*gamma*rho13* + & gdenom2*fac + Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + GAMKT*gdenom*fac +@@ -192,7 +192,7 @@ + g = GAMKT * gamma * gdenom + c + Ex = Ex + g*qwght(n)*fac +- if (ldew) func(n) = func(n) + 2d0*g*fac ++ if (ldew) func(n) = func(n) + g*fac + Amat(n,2) = Amat(n,2) - (4d0/3d0)*GAMKT*gamma*rho13* + & fac*gdenom2 + Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + GAMKT*gdenom*fac +Index: nwchem-6.1/src/nwdft/xc/xc_replicated.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_replicated.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_replicated.F 2012-09-09 16:22:33.000000000 +0200 +@@ -38,17 +38,20 @@ + c + oprint = util_print('xcreplicated', print_high) + +- k_repxc(1)=-1 ++ do ii = 1, ipol ++ k_repxc(ii)=-1 ++ g_repdm(ii)=-1 ++ enddo + c non blocking + if (.not. rtdb_get(rtdb, 'dft:truerepdm', mt_log, 1, +- N truerepdm)) truerepdm=.false. ++ + truerepdm)) truerepdm=.false. + if (.not. rtdb_get(rtdb, 'dft:truerepxc', mt_log, 1, +- N truerepxc)) truerepxc=.false. ++ + truerepxc)) truerepxc=.false. + truerep=truerepdm.or.truerepxc + if (.not. rtdb_get(rtdb, 'dft:nbacc', mt_log, 1, +- N dftnbacc)) dftnbacc=.false. ++ + dftnbacc)) dftnbacc=.false. + if (.not. rtdb_get(rtdb, 'dft:nbget', mt_log, 1, +- N dftnbget)) dftnbget=.false. ++ + dftnbget)) dftnbget=.false. + + c we do not mirror 3D GAs for now + +@@ -59,7 +62,6 @@ + c Check number of nodes to decide to use Mirror Array + if(ga_cluster_nnodes().eq.1.and.(.not.truerep)) return + +- + if (.not. rtdb_get(rtdb, 'dft:dorepdm', mt_log, 1, + & dorepdm)) + & dorepdm=.true. +@@ -68,7 +70,7 @@ + & dorepxc=.true. + if (rtdb_get(rtdb, 'dft:xcreplicated', mt_log, 1, + & xcreplicated_l)) then +- if(.not.xcreplicated_l) return ++ if(.not.xcreplicated_l.and.(.not.truerep)) return + else + xcreplicated_l=.false. + endif +@@ -117,13 +119,13 @@ + c allocate replicated D matrix + c + truerepdm=ma_push_get(MT_Dbl,ntwo12*ipol, +- . 'dmat',l_repdm(1),k_repdm(1)) ++ + 'dmat',l_repdm(1),k_repdm(1)) + if(truerepdm) then + k_repdm(2)=k_repdm(1)+ntwo12/ipol + if (odftps) call pstat_on(ps_xcopy) + do ii=1,ipol + call xc_bcastdm(geom,basis,nbf_ao, +- A g_dens(ii),dbl_mb(k_repdm(ii))) ++ + g_dens(ii),dbl_mb(k_repdm(ii))) + enddo + if (odftps) call pstat_off(ps_xcopy) + endif +@@ -157,20 +159,20 @@ + if(xcrepirrg) then + procsmp=ga_cluster_nprocs(ga_cluster_nodeid()) + if(.not.ma_push_get(MT_int,procsmp*2, +- . 'ga block maps',l_map,k_map)) then ++ + 'ga block maps',l_map,k_map)) then + call errquit('xcrepl: not enough local mem', +- . procsmp*2, MA_ERR) ++ + procsmp*2, MA_ERR) + endif + + call util_atom_blocked(procsmp, +- . geom, basis, int_mb(k_map), nblock) ++ + geom, basis, int_mb(k_map), nblock) + + c + c compress map array + c + do ii=0,nblock(2)-1 + int_mb(k_map+nblock(1)+ii)= +- = int_mb(k_map+procsmp+ii) ++ + int_mb(k_map+procsmp+ii) + enddo + endif + +@@ -182,37 +184,41 @@ + if(.not.dograd) then + if(xcrepirrg) then + xcrep_ga=nga_create_irreg_config(MT_DBL, 2, dims, +- . 'replicatedxcGA',int_mb(k_map),nblock,plist, +- . k_repxc(ii)) ++ + 'replicatedxcGA',int_mb(k_map),nblock,plist, ++ + k_repxc(ii)) + if(.not.xcrep_ga) goto 1984 + call ga_zero(k_repxc(ii)) + else + xcrep_ga=util_mirrmat(1,g_dens(ii),k_repxc(ii), +- . .false.,.true.) ++ + .false.,.true.) + + if(.not.xcrep_ga) goto 1984 + endif + endif ++ else ++ xcrep_ga = .true. + endif + + + if(dorepdm) then + if(xcrepirrg) then + xcreplicated_l=nga_create_irreg_config(MT_DBL, 2, dims, +- . 'replicated DM GA',int_mb(k_map),nblock,plist, +- . g_repdm(ii)) ++ + 'replicated DM GA',int_mb(k_map),nblock,plist, ++ + g_repdm(ii)) + if(.not.xcreplicated_l) goto 1984 + + call ga_mask_sync(.true.,.false.) + call ga_copy(g_dens(ii),g_repdm(ii)) + else + xcreplicated_l= +- X util_mirrmat(1,g_dens(ii),g_repdm(ii), +- T .true.,.false.) ++ + util_mirrmat(1,g_dens(ii),g_repdm(ii), ++ + .true.,.false.) + + if(.not.xcreplicated_l) goto 1984 + + endif ++ else ++ xcreplicated_l = .true. + end if + + enddo +@@ -227,7 +233,7 @@ + endif + endif + xcrep_glob=0 +- if(xcreplicated_l) xcrep_glob=1 ++ if(xcreplicated_l.and.xcrep_ga) xcrep_glob=1 + call ga_igop(375,xcrep_glob,1, '+') + xcreplicated=xcrep_glob.eq.ga_nnodes() + +@@ -248,14 +254,16 @@ + $ to computing without mirrored array ' + + c Destroy the ones that are allocated ++c Just attempt the destroy operations. If the array is allocated ++c the destroy operation should succeed, if it is not we do not ++c care that the destroy operation fails. ++c + do ii=1,ipol +- if(xcreplicated_l) then +- if(.not.ga_destroy(g_repdm(ii))) +- $ call errquit('grep quit', 2, 0) +- end if +- if(xcrep_ga) then +- if(.not.ga_destroy(k_repxc(ii))) +- $ call errquit('grep quit', 3,0) ++ if(.not.ga_destroy(g_repdm(ii))) then ++c we do not need to do anything ++ end if ++ if(.not.ga_destroy(k_repxc(ii))) then ++c we do not need to do anything + end if + end do + endif +Index: nwchem-6.1/src/nwdft/xc/xc_vdw.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_vdw.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_vdw.F 2012-09-09 16:22:33.000000000 +0200 +@@ -237,6 +237,7 @@ + force(1,A)=0d0 + force(2,A)=0d0 + force(3,A)=0d0 ++ if (Z(A).ne.0) then + do j=1,n + if(A.ne.j) then + rAj=sqrt( +@@ -254,6 +255,7 @@ + enddo + endif + enddo ++ endif + enddo + if(abs(s6-1d0).gt.1d-9) + F call dscal(3*n,s6,force,1) +@@ -275,6 +277,7 @@ + force(1,A)=0.0d0 + force(2,A)=0.0d0 + force(3,A)=0.0d0 ++ if (Z(A).ne.0) then + do j=1,n + if(A.ne.j) then + dxAj=x(1,A)-x(1,j) +@@ -407,6 +410,7 @@ + 910 continue + endif + enddo ++ endif + enddo + if (.not.ma_pop_stack(l_cnijk)) + $ call errquit('xcvdw cnijk: cannot pop cnijk',4, MA_ERR) +@@ -511,6 +515,7 @@ + c + if (ivdw.le.2) then + do i=1,n-1 ++ if (Z(i).ne.0) then + do j=i+1,n + rij=dsqrt( + + (x(1,i)-x(1,j))**2 + +@@ -520,6 +525,7 @@ + * fdmp(rij,r0(z(i))+r0(z(j)))* + * (rij)**(-6.0d0) + enddo ++ endif + enddo + xc_vdw_e=xc_vdw_e*s6 + c +@@ -527,6 +533,7 @@ + c + else if (ivdw.eq.3) then + do i=1,n-1 ++ if (Z(i).ne.0) then + do j=i+1,n + rij=dsqrt( + + (x(1,i)-x(1,j))**2 + +@@ -541,6 +548,7 @@ + e8=e8-c8*fdmp3(rij,r0AB(z(i),z(j))*sr8,alpha+2.0d0)* + * (rij)**(-8.0d0) + enddo ++ endif + enddo + xc_vdw_e=e6*s6+e8*s8 + endif +@@ -1156,14 +1164,13 @@ + return + 99900 continue + write(luout,*)'hess_file => ',filehess +- call errquit('hess_read: error opening file: "filehess"',911) ++ call errquit('xc_vdw_hess 99900', 911, DISK_ERR) + 99901 continue + write(luout,*)'hess_file => ',filehess +- call errquit('hess_read: error reading file: "filehess"',911) ++ call errquit('xc_vdw_hess 99901', 911, DISK_ERR) + 99902 continue + write(luout,*)'hess_file => ',filehess +- call errquit +- & ('hess_read: unexpected EOF when reading file: "filehess"',911) ++ call errquit('xc_vdw_hess 99902', 911, DISK_ERR) + end + c + c fdmp(x1,x2)=1.0d0/(1.0d0+exp(-alpha*((x1/x2)-1.0d0))) +Index: nwchem-6.1/src/nwdft/xc/xc_xm05.F +=================================================================== +--- nwchem-6.1.orig/src/nwdft/xc/xc_xm05.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwdft/xc/xc_xm05.F 2012-09-09 16:22:33.000000000 +0200 +@@ -155,7 +155,6 @@ + & tau(n,2,1) + + & tau(n,3,1) + tauu=tauN +- if (taun.lt.sqrt(DTol)) goto 10 + Gamma2 = delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1) +Index: nwchem-6.1/src/nwpw/band/cpsd/band_cpmd.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/band/cpsd/band_cpmd.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/band/cpsd/band_cpmd.F 2012-09-09 16:22:33.000000000 +0200 +@@ -722,7 +722,7 @@ + icount_shift = icount_shift + 1 + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/band/lib/electron/c_electron.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/band/lib/electron/c_electron.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/band/lib/electron/c_electron.F 2012-09-09 16:22:33.000000000 +0200 +@@ -1009,7 +1009,7 @@ + * ****************** + * **** get Hpsi **** + * ****************** +- call cpsi_Horb(.true.,nb,ispin,ms, ++ call cpsi_Horb(.true.,nb,ispin,ms,psi_r_tag, + > dcpl_mb(vall(1)), + > dbl_mb(psik_shift), + > dbl_mb(psir_shift), +Index: nwchem-6.1/src/nwpw/nwpwlib/ion/shake/molecular.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/nwpwlib/ion/shake/molecular.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/nwpwlib/ion/shake/molecular.F 2012-09-09 16:22:33.000000000 +0200 +@@ -98,7 +98,7 @@ + read(51,*,end=100) gabs(1) + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1)|| defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/nwpwlib/ion/xyz.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/nwpwlib/ion/xyz.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/nwpwlib/ion/xyz.F 2012-09-09 16:22:33.000000000 +0200 +@@ -61,7 +61,7 @@ + read(18,*,end=100) + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(SOLARIS) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(SOLARIS) || defined(__crayx1) || defined(GCC46) + backspace 18 + #endif + else +Index: nwchem-6.1/src/nwpw/nwpwlib/pseudopotential/psp_generator_input.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/nwpwlib/pseudopotential/psp_generator_input.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/nwpwlib/pseudopotential/psp_generator_input.F 2012-09-09 16:22:33.000000000 +0200 +@@ -643,7 +643,7 @@ + read(99,*,ERR=30,END=30) ch_tmp + end do + 30 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> pbe96 <end>' +@@ -658,7 +658,7 @@ + read(99,*,ERR=31,END=31) ch_tmp + end do + 31 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> becke <end>' +@@ -673,7 +673,7 @@ + read(99,*,ERR=32,END=32) ch_tmp + end do + 32 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> revpbe <end>' +@@ -911,7 +911,7 @@ + read(99,*,ERR=30,END=30) ch_tmp + end do + 30 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> pbe96 <end>' +@@ -926,7 +926,7 @@ + read(99,*,ERR=31,END=31) ch_tmp + end do + 31 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> becke <end>' +@@ -941,7 +941,7 @@ + read(99,*,ERR=32,END=32) ch_tmp + end do + 32 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(MACX) || defined(GCC46) + backspace 99 + #endif + write(99,*) '<exchange> revpbe <end>' +Index: nwchem-6.1/src/nwpw/nwpwlib/utilities/CIF_write.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/nwpwlib/utilities/CIF_write.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/nwpwlib/utilities/CIF_write.F 2012-09-09 16:22:33.000000000 +0200 +@@ -63,7 +63,7 @@ + read(19,*,ERR=30,END=30) ch_tmp + end do + 30 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 19 + #endif + +Index: nwchem-6.1/src/nwpw/paw/cpsd/paw_cpmd.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/paw/cpsd/paw_cpmd.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/paw/cpsd/paw_cpmd.F 2012-09-09 16:22:33.000000000 +0200 +@@ -779,7 +779,7 @@ + icount_shift = icount_shift + 1 + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(__crayx1) || defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/analysis/orb.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/analysis/orb.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/analysis/orb.F 2012-09-09 16:22:33.000000000 +0200 +@@ -101,7 +101,7 @@ + read(18,*,end=100) + end do + 100 continue +-#ifdef FUJITSU_SOLARIS ++#if defined(FUJITSU_SOLARIS)||defined(GCC46) + backspace 18 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/cgsd/mmmdv1.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/cgsd/mmmdv1.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/cgsd/mmmdv1.F 2012-09-09 16:22:33.000000000 +0200 +@@ -410,7 +410,7 @@ + icount_shift = icount_shift + 1 + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/cpsd/cpmd_qmmm_start.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/cpsd/cpmd_qmmm_start.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/cpsd/cpmd_qmmm_start.F 2012-09-09 16:22:33.000000000 +0200 +@@ -583,7 +583,7 @@ + icount_shift = icount_shift + 1 + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/cpsd/cpmdv5.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/cpsd/cpmdv5.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/cpsd/cpmdv5.F 2012-09-09 16:22:33.000000000 +0200 +@@ -716,7 +716,7 @@ + icount_shift = icount_shift + 1 + end do + 100 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 31 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/cpsd/fei_output.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/cpsd/fei_output.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/cpsd/fei_output.F 2012-09-09 16:22:33.000000000 +0200 +@@ -77,7 +77,7 @@ + end do + end do + 30 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) || defined(GCC46) + backspace 35 + #endif + else +Index: nwchem-6.1/src/nwpw/pspw/lib/psp/MOTION.F +=================================================================== +--- nwchem-6.1.orig/src/nwpw/pspw/lib/psp/MOTION.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/nwpw/pspw/lib/psp/MOTION.F 2012-09-09 16:22:33.000000000 +0200 +@@ -90,7 +90,7 @@ + read(19,*,ERR=30,END=30) ch_tmp + end do + 30 continue +-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ++#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1)||defined(GCC46) + backspace 19 + #endif + +Index: nwchem-6.1/src/property/prop_input.F +=================================================================== +--- nwchem-6.1.orig/src/property/prop_input.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/property/prop_input.F 2012-09-09 16:22:33.000000000 +0200 +@@ -155,7 +155,7 @@ + else + write(6,'(a,a,i4,a)') + & 'NMR hyperfine property input found', +- & ' viewer atoms than expected, only',icount, ++ & ' fewer atoms than expected, only',icount, + & ' will be used' + hfineatoms = icount + if (icount.eq.0) then +@@ -182,7 +182,7 @@ + else + write(6,'(a,a,i4,a)') + & 'Spin-spin property input found', +- & ' viewer pairs than expected, only',icount, ++ & ' fewer pairs than expected, only',icount, + & ' will be used' + if (icount.gt.0) then + do jj = 0, icount-1 +Index: nwchem-6.1/src/property/raman.F +=================================================================== +--- nwchem-6.1.orig/src/property/raman.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/property/raman.F 2012-09-09 16:22:33.000000000 +0200 +@@ -438,7 +438,7 @@ + end + c ----------------end raman_scattering--------------------------------------- + c +- subroutine raman_save(rtdb,ii,junk3,junk4) ++ subroutine raman_save(rtdb,ii,temp3,temp4) + c + implicit none + #include "errquit.fh" +@@ -453,32 +453,39 @@ + integer i,j,n,ii ! counting indexes + integer rtdb ! [input] rtdb handle + double precision alfare(3,3),alfaim(3,3) ! [aoresponse] real and imaginary polarizanbility +- double precision junk3(6,3),junk4(6,3) ! temp. arrays for FD of polarizanbility ++ double precision temp3(6,3),temp4(6,3) ! temp. arrays for FD of polarizanbility + logical debug + logical status ++ logical lalfare,lalfaim + c + debug = (.false. .and. ga_nodeid().eq.0) ! produce debug output + status = rtdb_parallel(.true.) + c -------------get raman ploarizability from rtdb ---------------------------- ++ lalfare = .true. + if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) +- & call errquit('raman_save:failed to get alfare', 1, RTDB_ERR) ++ & lalfare = .false. ++ ++ lalfaim = .true. + if (.not. rtdb_get(rtdb, 'raman:alfaim ', mt_dbl, 9, alfaim)) +- & call errquit('raman_save:failed to get alfaim', 2, RTDB_ERR) ++ & lalfaim = .false. + c + n=(ii-1)*3 + DO i=1,3 + n=n+1 + DO j=1,3 +- junk3(n,j)= alfare(i,j) ! add AORESPONSE real data to array for finite_differencing +- junk4(n,j)= alfaim(i,j) ! add AORESPONSE imaginary data to array for finite_differencing ++ temp3(n,j)= 0.d0 ++ if (lalfare) temp3(n,j)= alfare(i,j) ! add AORESPONSE real data to array for finite_differencing ++ temp4(n,j)= 0.d0 ++ if (lalfaim) temp4(n,j)= alfaim(i,j) ! add AORESPONSE imag data to array for finite_differencing + enddo ! j loop + enddo ! i loop ++ + c -------------delete raman ploarizability from rtdb ---------------------------- + IF (debug) THEN +- write(luout,*) 'junk3' +- call output(junk3,1,6,1,3,6,3,1) +- write(luout,*) 'junk4' +- call output(junk4,1,6,1,3,6,3,1) ++ write(luout,*) 'temp3' ++ call output(temp3,1,6,1,3,6,3,1) ++ write(luout,*) 'temp4' ++ call output(temp4,1,6,1,3,6,3,1) + write(luout,*) 'alfare' + call output(alfare,1,3,1,3,3,3,1) + write(luout,*) 'alfaim' +Index: nwchem-6.1/src/property/task_raman.F +=================================================================== +--- nwchem-6.1.orig/src/property/task_raman.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/property/task_raman.F 2012-09-09 16:22:33.000000000 +0200 +@@ -173,9 +173,8 @@ + c -------------grab laser freq(s) from rtdb--------------------------- + c (blatanly stolen from aoresponse_driver.F) + c +- if (.not.rtdb_get(rtdb, 'aoresponse:nfreq', mt_int, 1, nfreq))then +- call errquit(pname//'nfreq failed ',0, RTDB_ERR) +- endif ++ if (.not.rtdb_get(rtdb, 'aoresponse:nfreq', mt_int, 1, nfreq)) ++ & nfreq = 0 + if (debug) write (luout,*) 'nfreq',nfreq + c + c at present we will tie the response order to the number +@@ -191,6 +190,10 @@ + call errquit (pname//'nfreq .lt. zero',nfreq,RTDB_ERR) + end if + c ++c exit if response order is larger than one (TEMPORARY) ++ if (response_order.gt.1) ++ & call errquit (pname//'order>1',response_order,INPUT_ERR) ++c + c allocate memory for frequencies list and read values + c into dbl_mb(k_fr). If nfreq = 0, assign a single frequency = 0 + c +@@ -209,9 +212,7 @@ + dbl_mb(k_fr + (i-1)) = 0d0 + end do + endif ! nfreq.ne.0 +-c exit if response order is larger than one (TEMPORARY) +- if (response_order.gt.1) +- & call errquit (pname//'order>1',response_order,INPUT_ERR) ++c + c force nfreq = 1 if response order equals 1 (no freq. input) + if (response_order.eq.1 .and. nfreq.ne.1) nfreq = 1 + if (debug) write (luout,*) 'freqs',dbl_mb(k_fr) +Index: nwchem-6.1/src/tce/tce_ao2e_disk.F +=================================================================== +--- nwchem-6.1.orig/src/tce/tce_ao2e_disk.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/tce/tce_ao2e_disk.F 2012-09-09 16:22:33.000000000 +0200 +@@ -16,6 +16,7 @@ + #include "errquit.fh" + #include "tce.fh" + #include "tce_main.fh" ++#include "inp.fh" + integer rtdb ! Run-time database + logical nodezero ! True if node zero + integer d_ao2e ! AO integrals +@@ -95,7 +96,7 @@ + 9000 format(1x,'2-e (intermediate) file size = ',i15) + call tce_filename_4ind(1,'v2i',filename) + if (nodezero.and.util_print('mo1e',print_default)) +- 1 write(LuOut,9010) filename(1:20) ++ 1 write(LuOut,9010) filename(1:inp_strlen(filename)) + 9010 format(1x,'2-e (intermediate) file name = ',A) + c + c call createfile(filename,d_ao2e,sf_size_pq*sf_size_kl) +Index: nwchem-6.1/src/tce/tce_ao2e.F +=================================================================== +--- nwchem-6.1.orig/src/tce/tce_ao2e.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/tce/tce_ao2e.F 2012-09-09 16:22:33.000000000 +0200 +@@ -16,6 +16,7 @@ + #include "errquit.fh" + #include "tce.fh" + #include "tce_main.fh" ++#include "inp.fh" + integer rtdb ! Run-time database + logical nodezero ! True if node zero + integer d_ao2e ! AO integrals +@@ -104,7 +105,7 @@ + 9000 format(1x,'2-e (intermediate) file size = ',i15) + call tce_filename('v2i',filename) + if (nodezero.and.util_print('mo1e',print_default)) +- 1 write(LuOut,9010) filename(1:20) ++ 1 write(LuOut,9010) filename(1:inp_strlen(filename)) + 9010 format(1x,'2-e (intermediate) file name = ',A) + call createfile(filename,d_ao2e,sf_size_pq*sf_size_kl) + c +Index: nwchem-6.1/src/tce/tce_ao2e_new.F +=================================================================== +--- nwchem-6.1.orig/src/tce/tce_ao2e_new.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/tce/tce_ao2e_new.F 2012-09-09 16:22:33.000000000 +0200 +@@ -21,6 +21,7 @@ + #include "errquit.fh" + #include "tce.fh" + #include "tce_main.fh" ++#include "inp.fh" + integer rtdb ! Run-time database + logical nodezero ! True if node zero + integer d_ao2e ! AO integrals +@@ -152,7 +153,7 @@ + 9000 format(1x,'2-e (intermediate) file size = ',i15) + call tce_filename('v2i',filename) + if (nodezero.and.util_print('mo1e',print_default)) +- 1 write(LuOut,9010) filename(1:20) ++ 1 write(LuOut,9010) filename(1:inp_strlen(filename)) + 9010 format(1x,'2-e (intermediate) file name = ',A) + call createfile(filename,d_ao2e,sf_size_pq*sf_size_kl) + c +Index: nwchem-6.1/src/util/GNUmakefile +=================================================================== +--- nwchem-6.1.orig/src/util/GNUmakefile 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/util/GNUmakefile 2012-09-09 16:22:34.000000000 +0200 +@@ -173,6 +173,7 @@ + nw_inp_from_file.o \ + bgj.o movecs_ecce.o\ + get_density.o moeig_read.o\ ++ util_file_copy.o \ + util_debug.o \ + util_erf.o \ + ga_it2.o \ +@@ -321,3 +322,6 @@ + $(BINDIR)/jobtime_pbs.pl: jobtime_pbs.pl + /bin/cp $^ $@ + endif ++ ++clean: ++ -$(RM) util_version.F +Index: nwchem-6.1/src/util/util_cpusec.F +=================================================================== +--- nwchem-6.1.orig/src/util/util_cpusec.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/util/util_cpusec.F 2012-09-09 16:22:34.000000000 +0200 +@@ -1,38 +1,44 @@ + double precision function util_cpusec() + implicit none +-c $Id: util_cpusec.F 19707 2010-10-29 17:59:36Z d3y133 $ ++c $Id: util_cpusec.F 22351 2012-04-27 09:01:10Z jhammond $ + * + * routine to give cpu seconds since start of execution + * delta times are handled by all applications + * +-#if defined(IBM) || defined(SP1) ||defined(HPUX) ++#if defined(BGL) || defined(BGP) || defined(BGQ) && !defined(__UTIL_CPUSEC__) ++#define __UTIL_CPUSEC__ ++ EXTERNAL MPI_WTIME ++ REAL*8 MPI_WTIME ++ util_cpusec = MPI_WTIME() ++#endif ++ ++#if defined(IBM) || defined(SP1) ||defined(HPUX) &&!defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + double precision ibm_cputime + external ibm_cputime + util_cpusec = ibm_cputime() + #endif +-#if defined(KSR) ++ ++#if defined(KSR) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + *--KSR-start + real ksr_cputime + external ksr_cputime +-c + util_cpusec = ksr_cputime() + *--KSR-end + #endif +-#if defined(SUN) || defined(__PARAGON__) || defined(DECOSF) || defined(SOLARIS) || defined(FUJITSU_VPP)|| defined(LINUXALPHA) || defined(MACX) ++ ++#if defined(SUN) || defined(__PARAGON__) || defined(DECOSF) || defined(SOLARIS) || defined(FUJITSU_VPP)|| defined(LINUXALPHA) || defined(MACX) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + real*4 tarray(2) + real*4 etime + #ifndef GCC4 + external etime + #endif +-c + util_cpusec = etime(tarray) +-c + #endif + +-#if defined(SGI) ++#if defined(SGI) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + #if defined(SGITFP) + real*4 tarray(2) ! nb: real == real*8 on TFP +@@ -46,39 +52,35 @@ + util_cpusec = etime(tarray) + #endif + +-#if defined(DELTA) ++#if defined(DELTA) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + double precision dclock + external dclock + double precision first + logical ofirst + data ofirst /.true./ +-c + if (ofirst) then + first = dclock() + ofirst = .false. + endif +-c + util_cpusec = dclock() - first + #endif + +-#if (defined(LINUX) || defined(CYGNUS)) && !defined(LINUXIA64) &&! defined(CATAMOUNT) ++#if (defined(LINUX) || defined(CYGNUS)) && !defined(LINUXIA64) &&! defined(CATAMOUNT) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + double precision linux_cputime + external linux_cputime +-c + util_cpusec = linux_cputime() + #endif + +-#if defined(WIN32) || defined(LINUXIA64) ++#if defined(WIN32) || defined(LINUXIA64) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + double precision win32_cputime + external win32_cputime +-c + util_cpusec = win32_cputime() + #endif + +-#if defined(CRAY) ++#if defined(CRAY) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + double precision secondr + external secondr +@@ -86,16 +88,14 @@ + logical ofirst + save first, ofirst + data ofirst /.true./ +-c + if (ofirst) then + first = secondr() + ofirst = .false. + endif +-c + util_cpusec = secondr() - first ! Actually wall time + #endif + +-#if defined(FUJITSU_SOLARIS) || defined(CATAMOUNT) ++#if defined(FUJITSU_SOLARIS) || defined(CATAMOUNT) && !defined(__UTIL_CPUSEC__) + #define __UTIL_CPUSEC__ + #ifdef FUJITSU_SOLARIS + intrinsic cpu_time +Index: nwchem-6.1/src/util/util_file_name.F +=================================================================== +--- nwchem-6.1.orig/src/util/util_file_name.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/util/util_file_name.F 2012-09-09 16:22:34.000000000 +0200 +@@ -478,9 +478,9 @@ + call util_set_default_scratch_dir(scratch_dir) + call util_set_default_permanent_dir(permanent_dir) + iocheckk=.true. +-#if defined(CRAYXT) || defined(BGP) ++#if defined(CRAYXT) || defined(BGP) || defined(BGQ) + c on catamount all fs are parallel, therefore we need only node0 +-c on BGP all fs are parallel, therefore we need only node0 ++c on BGP/BGQ all fs are parallel, therefore we need only node0 + iocheckk=ga_nodeid().eq.0 + #endif + c +Index: nwchem-6.1/src/util/util_random.F +=================================================================== +--- nwchem-6.1.orig/src/util/util_random.F 2012-09-09 16:22:30.000000000 +0200 ++++ nwchem-6.1/src/util/util_random.F 2012-09-09 16:22:34.000000000 +0200 +@@ -1,13 +1,13 @@ + double precision function util_random(iseed) + implicit none + #include "errquit.fh" +-c $Id: util_random.F 19707 2010-10-29 17:59:36Z d3y133 $ ++c $Id: util_random.F 22350 2012-04-27 09:00:05Z jhammond $ + c + c routine to give a random number [0,1] + c + c iseed is an integer seed when non-zero used to initialize the sequence + c +-#if defined(IBM) || defined(SP1) ++#if defined(IBM) || defined(SP1) || defined(BGQ) + #define SET_RANDOM + integer iseed + if(iseed.gt.0) call srand(dble(iseed)) diff -Nru nwchem-6.1/debian/patches/series nwchem-6.1/debian/patches/series --- nwchem-6.1/debian/patches/series 2012-02-11 19:34:37.000000000 +0100 +++ nwchem-6.1/debian/patches/series 2012-09-13 15:01:21.000000000 +0200 @@ -6,3 +6,4 @@ 06_statfs_kfreebsd.patch 07_ga_target_force_linux.patch 08_lapack_constants_headers.patch +09_backported_6.1.1_fixes.patch diff -Nru nwchem-6.1/debian/rules nwchem-6.1/debian/rules --- nwchem-6.1/debian/rules 2012-02-09 20:00:21.000000000 +0100 +++ nwchem-6.1/debian/rules 2012-09-13 14:34:31.000000000 +0200 @@ -20,7 +20,9 @@ #export USE_SCALAPACK="yes" endif export NWCHEM_TOP=${CURDIR} -export NWCHEM_MODULES=all +export NWCHEM_MODULES="pnnl" +export PYTHONVERSION=$(shell pyversions -dv) +export PYTHONHOME=$(shell python-config --prefix) export LIBDIR=${NWCHEM_TOP}/lib/${NWCHEM_TARGET} export LARGE_FILES=TRUE export FC=gfortran @@ -40,7 +42,7 @@ export ARMCI_NETWORK=SOCKETS %: - dh $@ + dh $@ --parallel override_dh_auto_build: mkdir -p $(CURDIR)/bin/${NWCHEM_TARGET} diff -Nru nwchem-6.1/debian/TODO nwchem-6.1/debian/TODO --- nwchem-6.1/debian/TODO 2012-02-09 16:59:56.000000000 +0100 +++ nwchem-6.1/debian/TODO 2012-09-09 16:02:41.000000000 +0200 @@ -17,6 +17,3 @@ nwchem_6.1-1 on amd64 by apparently calculating wrong gradients and resulting in a non-converging geometry optimization which aborts after the maximum number of steps (20). - -5. Add python support. NWChem can be built with python support, this should be -switched on at some point. diff -Nru nwchem-6.1/debian/watch nwchem-6.1/debian/watch --- nwchem-6.1/debian/watch 2012-02-09 16:58:51.000000000 +0100 +++ nwchem-6.1/debian/watch 2012-09-09 16:02:41.000000000 +0200 @@ -1,2 +1,2 @@ version=3 -http://www.nwchem-sw.org/index.php/Download /images/Nwchem-([\d.]+)\.tar\.gz +http://www.nwchem-sw.org/images/Nwchem-([\d.]+)(?:-src)?\.tar\.gz
--- End Message ---
--- Begin Message ---
- To: Michael Banck <mbanck@debian.org>, 690482-done@bugs.debian.org
- Subject: Re: Bug#690482: unblock: nwchem/6.1-4
- From: Julien Cristau <jcristau@debian.org>
- Date: Sat, 15 Dec 2012 17:15:10 +0100
- Message-id: <20121215161510.GR5634@radis.cristau.org>
- In-reply-to: <[🔎] 20121214153649.GB29947@nighthawk.chemicalconnection.dyndns.org>
- References: <20121014190439.GB14353@nighthawk.chemicalconnection.dyndns.org> <20121124201618.GB20004@nighthawk.chemicalconnection.dyndns.org> <[🔎] 20121210202703.GF5634@radis.cristau.org> <[🔎] 20121214153649.GB29947@nighthawk.chemicalconnection.dyndns.org>
On Fri, Dec 14, 2012 at 16:36:49 +0100, Michael Banck wrote: > +nwchem (6.1-5) unstable; urgency=low > + > + * Reverted subversion revisions 3824, 3834 and 3876. > + > + -- Michael Banck <mbanck@debian.org> Fri, 14 Dec 2012 14:44:22 +0100 > + That's a rather uninformative changelog entry. Anyway, unblocked. Cheers, JulienAttachment: signature.asc
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