From owner-freebsd-ports-bugs@FreeBSD.ORG Tue Nov 2 14:30:11 2010 Return-Path: Delivered-To: freebsd-ports-bugs@hub.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2001:4f8:fff6::34]) by hub.freebsd.org (Postfix) with ESMTP id E342B1065673 for ; Tue, 2 Nov 2010 14:30:11 +0000 (UTC) (envelope-from gnats@FreeBSD.org) Received: from freefall.freebsd.org (freefall.freebsd.org [IPv6:2001:4f8:fff6::28]) by mx1.freebsd.org (Postfix) with ESMTP id A10328FC0A for ; Tue, 2 Nov 2010 14:30:11 +0000 (UTC) Received: from freefall.freebsd.org (localhost [127.0.0.1]) by freefall.freebsd.org (8.14.4/8.14.4) with ESMTP id oA2EUBZd057024 for ; Tue, 2 Nov 2010 14:30:11 GMT (envelope-from gnats@freefall.freebsd.org) Received: (from gnats@localhost) by freefall.freebsd.org (8.14.4/8.14.4/Submit) id oA2EUBjG057018; Tue, 2 Nov 2010 14:30:11 GMT (envelope-from gnats) Resent-Date: Tue, 2 Nov 2010 14:30:11 GMT Resent-Message-Id: <201011021430.oA2EUBjG057018@freefall.freebsd.org> Resent-From: FreeBSD-gnats-submit@FreeBSD.org (GNATS Filer) Resent-To: freebsd-ports-bugs@FreeBSD.org Resent-Reply-To: FreeBSD-gnats-submit@FreeBSD.org, Florian Smeets Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2001:4f8:fff6::34]) by hub.freebsd.org (Postfix) with ESMTP id BB84C106566C for ; Tue, 2 Nov 2010 14:23:18 +0000 (UTC) (envelope-from flo@mail.solomo.de) Received: from mail.solomo.de (mail.solomo.de [IPv6:2a01:238:42c7:9a00::2]) by mx1.freebsd.org (Postfix) with ESMTP id DF8598FC20 for ; Tue, 2 Nov 2010 14:23:16 +0000 (UTC) Received: from mail.solomo.de (localhost [127.0.0.1]) by mail.solomo.de (Postfix) with ESMTP id 994CE5C8B for ; Tue, 2 Nov 2010 15:23:15 +0100 (CET) Received: from mail.solomo.de ([127.0.0.1]) by mail.solomo.de (mail.solomo.de [127.0.0.1]) (amavisd-new, port 10024) with LMTP id JrO6MnJhD3bv for ; Tue, 2 Nov 2010 15:23:11 +0100 (CET) Received: by mail.solomo.de (Postfix, from userid 1001) id 796395C8D; Tue, 2 Nov 2010 15:23:11 +0100 (CET) Message-Id: <20101102142311.796395C8D@mail.solomo.de> Date: Tue, 2 Nov 2010 15:23:11 +0100 (CET) From: Florian Smeets To: FreeBSD-gnats-submit@FreeBSD.org X-Send-Pr-Version: 3.113 Cc: Subject: ports/151888: [MAINTAINER] science/gromacs: update to 4.5.2 X-BeenThere: freebsd-ports-bugs@freebsd.org X-Mailman-Version: 2.1.5 Precedence: list List-Id: Ports bug reports List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Tue, 02 Nov 2010 14:30:12 -0000 >Number: 151888 >Category: ports >Synopsis: [MAINTAINER] science/gromacs: update to 4.5.2 >Confidential: no >Severity: non-critical >Priority: low >Responsible: freebsd-ports-bugs >State: open >Quarter: >Keywords: >Date-Required: >Class: maintainer-update >Submitter-Id: current-users >Arrival-Date: Tue Nov 02 14:30:11 UTC 2010 >Closed-Date: >Last-Modified: >Originator: Florian Smeets >Release: FreeBSD 8.1-STABLE amd64 >Organization: >Environment: System: FreeBSD mail.solomo.de 8.1-STABLE FreeBSD 8.1-STABLE #2: Tue Oct 19 23:09:11 CEST 2010 >Description: - Update to 4.5.2 Added file(s): - files/patch-src__gmxlib__Makefile.in - files/patch-src__kernel__Makefile.in - files/patch-src__mdlib__Makefile.in - files/patch-src__tools__Makefile.in Generated with FreeBSD Port Tools 0.99 >How-To-Repeat: >Fix: --- gromacs-4.5.2.patch begins here --- diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/Makefile /usr/ports/science/gromacs/Makefile --- /usr/ports/science/gromacs.orig/Makefile 2010-09-22 23:21:25.000000000 +0200 +++ /usr/ports/science/gromacs/Makefile 2010-11-01 21:49:16.000000000 +0100 @@ -6,8 +6,7 @@ # PORTNAME= gromacs -PORTVERSION= 4.0.7 -PORTREVISION= 1 +PORTVERSION= 4.5.2 CATEGORIES= science MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/ @@ -33,6 +32,14 @@ .include +.if ${ARCH} == i386 +CONFIGURE_ARGS+= --disable-ia32-sse +.endif + +.if ${OSVERSION} < 700000 +CONFIGURE_ARGS+= --disable-ia32-sse --disable-x86-64-sse +.endif + .if !defined(WITHOUT_FFTW3) && defined(WITH_FFTW2) IGNORE= cannot build with FFTW3 and FFTW2. Run 'make config' again and choose only one of them .endif @@ -100,13 +107,14 @@ PLIST_SUB+= SUFFIX_MPI="" MPI="@comment " .endif -MAN1= anadock.1 \ - do_dssp.1 \ +MAN1= do_dssp.1 \ editconf.1 \ eneconv.1 \ + g_anadock.1 \ g_anaeig.1 \ g_analyze.1 \ g_angle.1 \ + g_bar.1 \ g_bond.1 \ g_bundle.1 \ g_chi.1 \ @@ -131,9 +139,9 @@ g_hbond.1 \ g_helix.1 \ g_helixorient.1 \ - g_kinetics.1 \ g_lie.1 \ g_mdmat.1 \ + g_membed.1 \ g_mindist.1 \ g_morph.1 \ g_msd.1 \ @@ -144,26 +152,32 @@ g_polystat.1 \ g_potential.1 \ g_principal.1 \ + g_protonate.1 \ g_rama.1 \ g_rdf.1 \ g_rms.1 \ g_rmsdist.1 \ g_rmsf.1 \ g_rotacf.1 \ + g_rotmat.1 \ g_saltbr.1 \ g_sas.1 \ - g_sdf.1 \ + g_select.1 \ g_sgangle.1 \ g_sham.1 \ + g_sigeps.1 \ g_sorient.1 \ g_spatial.1 \ g_spol.1 \ g_tcaf.1 \ g_traj.1 \ + g_tune_pme.1 \ g_vanhove.1 \ g_velacc.1 \ g_wham.1 \ - gen_table.1 \ + g_wheel.1 \ + g_x2top.1 \ + g_xrama.1 \ genbox.1 \ genconf.1 \ genion.1 \ @@ -171,22 +185,18 @@ gmxcheck.1 \ gmxdump.1 \ grompp.1 \ - highway.1 \ make_edi.1 \ make_ndx.1 \ mdrun.1 \ mk_angndx.1 \ ngmx.1 \ pdb2gmx.1 \ - protonate.1 \ - sigeps.1 \ tpbconv.1 \ trjcat.1 \ trjconv.1 \ trjorder.1 \ - wheel.1 \ - x2top.1 \ - xpm2ps.1 \ - xrama.1 + xpm2ps.1 + +MAN7= gromacs.7 .include diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/distinfo /usr/ports/science/gromacs/distinfo --- /usr/ports/science/gromacs.orig/distinfo 2009-12-13 01:21:04.000000000 +0100 +++ /usr/ports/science/gromacs/distinfo 2010-11-01 21:49:16.000000000 +0100 @@ -1,3 +1,2 @@ -MD5 (gromacs-4.0.7.tar.gz) = 51369bd553e6bba4085a58bcf23d337d -SHA256 (gromacs-4.0.7.tar.gz) = 048f8ece2829f01d99f7e04e1d6e8f88d3a32273192274f2e9fcf71f41f212c1 -SIZE (gromacs-4.0.7.tar.gz) = 8404518 +SHA256 (gromacs-4.5.2.tar.gz) = 369f94c3c16d1c68cd96ebf2671f0941546e14c23f9f7ee99bcf93dd84008d71 +SIZE (gromacs-4.5.2.tar.gz) = 10336521 diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/files/patch-src__gmxlib__Makefile.in /usr/ports/science/gromacs/files/patch-src__gmxlib__Makefile.in --- /usr/ports/science/gromacs.orig/files/patch-src__gmxlib__Makefile.in 1970-01-01 01:00:00.000000000 +0100 +++ /usr/ports/science/gromacs/files/patch-src__gmxlib__Makefile.in 2010-11-01 21:49:16.000000000 +0100 @@ -0,0 +1,11 @@ +--- ./src/gmxlib/Makefile.in.orig 2010-08-23 15:53:16.000000000 +0200 ++++ ./src/gmxlib/Makefile.in 2010-08-23 15:53:32.000000000 +0200 +@@ -365,7 +365,7 @@ + gmx_system_xdr.c md5.c vmdio.c vmddlopen.c sighandler.c oenv.c \ + gmxfio_rw.c gmxfio_asc.c gmxfio_bin.c gmxfio_xdr.c \ + $(am__append_1) +-pkgconfigdir = ${libdir}/pkgconfig ++pkgconfigdir = ${PREFIX}/libdata/pkgconfig + pkgconfig_DATA = libgmx@LIBSUFFIX@.pc + + # clean all libtool libraries, since the target names might have changed diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/files/patch-src__kernel__Makefile.in /usr/ports/science/gromacs/files/patch-src__kernel__Makefile.in --- /usr/ports/science/gromacs.orig/files/patch-src__kernel__Makefile.in 1970-01-01 01:00:00.000000000 +0100 +++ /usr/ports/science/gromacs/files/patch-src__kernel__Makefile.in 2010-11-01 21:49:16.000000000 +0100 @@ -0,0 +1,11 @@ +--- ./src/kernel/Makefile.in.orig 2010-08-23 15:52:04.000000000 +0200 ++++ ./src/kernel/Makefile.in 2010-08-23 15:53:01.000000000 +0200 +@@ -322,7 +322,7 @@ + top_srcdir = @top_srcdir@ + AM_CPPFLAGS = -I$(top_srcdir)/include -DGMXLIBDIR=\"$(datadir)/top\" + lib_LTLIBRARIES = libgmxpreprocess@LIBSUFFIX@.la +-pkgconfigdir = ${libdir}/pkgconfig ++pkgconfigdir = ${PREFIX}/libdata/pkgconfig + pkgconfig_DATA = libgmxpreprocess@LIBSUFFIX@.pc + EXTRA_DIST = libgmxpreprocess.pc.cmakein + LDADD = $(lib_LTLIBRARIES) ../mdlib/libmd@LIBSUFFIX@.la ../gmxlib/libgmx@LIBSUFFIX@.la diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/files/patch-src__mdlib__Makefile.in /usr/ports/science/gromacs/files/patch-src__mdlib__Makefile.in --- /usr/ports/science/gromacs.orig/files/patch-src__mdlib__Makefile.in 1970-01-01 01:00:00.000000000 +0100 +++ /usr/ports/science/gromacs/files/patch-src__mdlib__Makefile.in 2010-11-01 21:49:16.000000000 +0100 @@ -0,0 +1,11 @@ +--- ./src/mdlib/Makefile.in.orig 2010-08-23 15:53:46.000000000 +0200 ++++ ./src/mdlib/Makefile.in 2010-08-23 15:53:58.000000000 +0200 +@@ -262,7 +262,7 @@ + libmd@LIBSUFFIX@_la_DEPENDENCIES = ../gmxlib/libgmx@LIBSUFFIX@.la + libmd@LIBSUFFIX@_la_LDFLAGS = -no-undefined -version-info @SHARED_VERSION_INFO@ $(FFT_LIBS) $(XML_LIBS) $(PTHREAD_LIBS) + lib_LTLIBRARIES = libmd@LIBSUFFIX@.la +-pkgconfigdir = ${libdir}/pkgconfig ++pkgconfigdir = ${PREFIX}/libdata/pkgconfig + pkgconfig_DATA = libmd@LIBSUFFIX@.pc + EXTRA_DIST = libmd.pc.cmakein + libmd@LIBSUFFIX@_la_SOURCES = \ diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/files/patch-src__tools__Makefile.in /usr/ports/science/gromacs/files/patch-src__tools__Makefile.in --- /usr/ports/science/gromacs.orig/files/patch-src__tools__Makefile.in 1970-01-01 01:00:00.000000000 +0100 +++ /usr/ports/science/gromacs/files/patch-src__tools__Makefile.in 2010-11-01 21:49:16.000000000 +0100 @@ -0,0 +1,11 @@ +--- ./src/tools/Makefile.in.orig 2010-08-23 15:51:50.000000000 +0200 ++++ ./src/tools/Makefile.in 2010-08-23 15:51:16.000000000 +0200 +@@ -726,7 +726,7 @@ + top_srcdir = @top_srcdir@ + AM_CPPFLAGS = -I$(top_srcdir)/include -DGMXLIBDIR=\"$(datadir)/top\" + lib_LTLIBRARIES = libgmxana@LIBSUFFIX@.la +-pkgconfigdir = ${libdir}/pkgconfig ++pkgconfigdir = ${PREFIX}/libdata/pkgconfig + pkgconfig_DATA = libgmxana@LIBSUFFIX@.pc + EXTRA_DIST = libgmxana.pc.cmakein + libgmxana@LIBSUFFIX@_la_LIBADD = ../gmxlib/libgmx@LIBSUFFIX@.la ../mdlib/libmd@LIBSUFFIX@.la diff -ruN --exclude=CVS /usr/ports/science/gromacs.orig/pkg-plist /usr/ports/science/gromacs/pkg-plist --- /usr/ports/science/gromacs.orig/pkg-plist 2009-12-13 01:21:04.000000000 +0100 +++ /usr/ports/science/gromacs/pkg-plist 2010-11-01 21:49:17.000000000 +0100 @@ -2,7 +2,6 @@ bin/GMXRC.bash bin/GMXRC.csh bin/GMXRC.zsh -bin/anadock bin/completion.bash bin/completion.csh bin/completion.zsh @@ -10,9 +9,11 @@ bin/do_dssp bin/editconf bin/eneconv +bin/g_anadock bin/g_anaeig bin/g_analyze bin/g_angle +bin/g_bar bin/g_bond bin/g_bundle bin/g_chi @@ -39,7 +40,9 @@ bin/g_helixorient bin/g_kinetics bin/g_lie +bin/g_luck bin/g_mdmat +bin/g_membed bin/g_mindist bin/g_morph bin/g_msd @@ -47,28 +50,36 @@ bin/g_nmens bin/g_nmtraj bin/g_order +bin/g_pme_error bin/g_polystat bin/g_potential bin/g_principal +bin/g_protonate bin/g_rama bin/g_rdf bin/g_rms bin/g_rmsdist bin/g_rmsf bin/g_rotacf +bin/g_rotmat bin/g_saltbr bin/g_sas -bin/g_sdf +bin/g_select bin/g_sgangle bin/g_sham +bin/g_sigeps bin/g_sorient bin/g_spatial bin/g_spol bin/g_tcaf bin/g_traj +bin/g_tune_pme bin/g_vanhove bin/g_velacc bin/g_wham +bin/g_wheel +bin/g_x2top +%%X11%%bin/g_xrama bin/genbox bin/genconf bin/genion @@ -76,25 +87,18 @@ bin/gmxcheck bin/gmxdump bin/grompp -%%X11%%bin/highway -bin/luck bin/make_edi bin/make_ndx bin/mdrun bin/mk_angndx %%X11%%bin/ngmx bin/pdb2gmx -bin/protonate -bin/sigeps bin/tpbconv bin/trjcat bin/trjconv bin/trjorder -bin/wheel -bin/x2top bin/xplor2gmx.pl bin/xpm2ps -%%X11%%bin/xrama include/gromacs/3dview.h include/gromacs/assert.h include/gromacs/atomprop.h @@ -102,12 +106,15 @@ include/gromacs/calcgrid.h include/gromacs/calch.h include/gromacs/calcmu.h +include/gromacs/centerofmass.h +include/gromacs/chargegroup.h include/gromacs/checkpoint.h include/gromacs/confio.h include/gromacs/constr.h include/gromacs/copyrite.h include/gromacs/coulomb.h include/gromacs/dihre.h +include/gromacs/displacement.h include/gromacs/disre.h include/gromacs/do_fit.h include/gromacs/domdec.h @@ -116,45 +123,60 @@ include/gromacs/edsam.h include/gromacs/enxio.h include/gromacs/ffscanf.h -include/gromacs/fftgrid.h include/gromacs/filenm.h include/gromacs/force.h include/gromacs/futil.h include/gromacs/gbutil.h +include/gromacs/gen_ad.h +include/gromacs/genborn.h include/gromacs/gmx_ana.h include/gromacs/gmx_arpack.h include/gromacs/gmx_blas.h include/gromacs/gmx_cyclecounter.h include/gromacs/gmx_fatal.h include/gromacs/gmx_fft.h +include/gromacs/gmx_ga2la.h include/gromacs/gmx_lapack.h +include/gromacs/gmx_matrix.h include/gromacs/gmx_parallel_3dfft.h include/gromacs/gmx_random.h +include/gromacs/gmx_sort.h +include/gromacs/gmx_sse2_double.h +include/gromacs/gmx_sse2_single.h +include/gromacs/gmx_statistics.h include/gromacs/gmx_system_xdr.h -include/gromacs/gmx_thread.h include/gromacs/gmx_wallcycle.h include/gromacs/gmxcomplex.h +include/gromacs/gmxcpp.h include/gromacs/gmxfio.h include/gromacs/gpp_atomtype.h include/gromacs/gpp_nextnb.h include/gromacs/grompp.h include/gromacs/gstat.h +include/gromacs/hackblock.h +include/gromacs/histogram.h include/gromacs/index.h +include/gromacs/indexutil.h +include/gromacs/inputrec.h include/gromacs/invblock.h include/gromacs/macros.h include/gromacs/magic.h include/gromacs/main.h +include/gromacs/mainpage.h include/gromacs/maths.h include/gromacs/matio.h +include/gromacs/md5.h include/gromacs/mdatoms.h include/gromacs/mdebin.h include/gromacs/mdrun.h +include/gromacs/molfile_plugin.h include/gromacs/mpelogging.h include/gromacs/mshift.h include/gromacs/mtop_util.h include/gromacs/mtxio.h include/gromacs/mvdata.h include/gromacs/names.h +include/gromacs/nbsearch.h include/gromacs/network.h include/gromacs/nonbonded.h include/gromacs/nrama.h @@ -162,14 +184,17 @@ include/gromacs/nrnb.h include/gromacs/ns.h include/gromacs/nsgrid.h +include/gromacs/oenv.h include/gromacs/orires.h include/gromacs/partdec.h include/gromacs/pbc.h +include/gromacs/pdb2top.h include/gromacs/pdbio.h -include/gromacs/pdebug.h include/gromacs/perf_est.h include/gromacs/physics.h include/gromacs/pme.h +include/gromacs/poscalc.h +include/gromacs/position.h include/gromacs/pppm.h include/gromacs/princ.h include/gromacs/pull.h @@ -177,29 +202,54 @@ include/gromacs/random.h include/gromacs/rbin.h include/gromacs/rdgroup.h -include/gromacs/readcomp.h include/gromacs/readinp.h -include/gromacs/reorder.h +include/gromacs/resall.h include/gromacs/rmpbc.h +include/gromacs/selection.h +include/gromacs/selmethod.h +include/gromacs/selparam.h +include/gromacs/selvalue.h +include/gromacs/sfactor.h include/gromacs/shellfc.h include/gromacs/shift.h +include/gromacs/sighandler.h include/gromacs/smalloc.h include/gromacs/sortwater.h include/gromacs/sparsematrix.h include/gromacs/split.h include/gromacs/splitter.h -include/gromacs/statusio.h include/gromacs/statutil.h include/gromacs/strdb.h include/gromacs/string2.h -include/gromacs/struc2.h include/gromacs/symtab.h include/gromacs/sysstuff.h -include/gromacs/tags.h include/gromacs/tgroup.h +include/gromacs/thread_mpi.h +include/gromacs/thread_mpi/atomic.h +include/gromacs/thread_mpi/atomic/cycles.h +include/gromacs/thread_mpi/atomic/gcc.h +include/gromacs/thread_mpi/atomic/gcc_ia64.h +include/gromacs/thread_mpi/atomic/gcc_intrinsics.h +include/gromacs/thread_mpi/atomic/gcc_ppc.h +include/gromacs/thread_mpi/atomic/gcc_spinlock.h +include/gromacs/thread_mpi/atomic/gcc_x86.h +include/gromacs/thread_mpi/atomic/msvc.h +include/gromacs/thread_mpi/atomic/xlc_ppc.h +include/gromacs/thread_mpi/barrier.h +include/gromacs/thread_mpi/collective.h +include/gromacs/thread_mpi/event.h +include/gromacs/thread_mpi/hwinfo.h +include/gromacs/thread_mpi/list.h +include/gromacs/thread_mpi/lock.h +include/gromacs/thread_mpi/mpi_bindings.h +include/gromacs/thread_mpi/threads.h +include/gromacs/thread_mpi/tmpi.h +include/gromacs/thread_mpi/wait.h +include/gromacs/tmpi.h include/gromacs/topsort.h +include/gromacs/toputil.h include/gromacs/tpxio.h -include/gromacs/transfer.h +include/gromacs/trajana.h include/gromacs/trnio.h include/gromacs/txtdump.h include/gromacs/typedefs.h @@ -212,6 +262,7 @@ include/gromacs/types/fcdata.h include/gromacs/types/filenm.h include/gromacs/types/forcerec.h +include/gromacs/types/genborn.h include/gromacs/types/graph.h include/gromacs/types/group.h include/gromacs/types/idef.h @@ -221,10 +272,10 @@ include/gromacs/types/matrix.h include/gromacs/types/mdatom.h include/gromacs/types/nblist.h -include/gromacs/types/nbslist.h include/gromacs/types/nrnb.h include/gromacs/types/ns.h include/gromacs/types/nsgrid.h +include/gromacs/types/oenv.h include/gromacs/types/pbc.h include/gromacs/types/qmmmrec.h include/gromacs/types/shellfc.h @@ -234,11 +285,14 @@ include/gromacs/types/topology.h include/gromacs/types/trx.h include/gromacs/update.h -include/gromacs/utils.h include/gromacs/vcm.h include/gromacs/vec.h include/gromacs/viewit.h +include/gromacs/vmddlopen.h +include/gromacs/vmdio.h +include/gromacs/vmdplugin.h include/gromacs/vsite.h +include/gromacs/warninp.h include/gromacs/wgms.h include/gromacs/wman.h include/gromacs/writeps.h @@ -248,17 +302,23 @@ lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.a lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.la lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so -lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5 -%%MPI%%lib/libgmxana%%SUFFIX_D%%.a -%%MPI%%lib/libgmxana%%SUFFIX_D%%.so +lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6 lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.a lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.la lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so -lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5 +lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6 +lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.a +lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.la +lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.so +lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6 lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.a lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.la lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so -lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5 +lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6 +libdata/pkgconfig/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.pc 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+%%DATADIR%%/top/oplsaa.ff/ffbonded.itp +%%DATADIR%%/top/oplsaa.ff/ffnonbonded.itp +%%DATADIR%%/top/oplsaa.ff/forcefield.doc +%%DATADIR%%/top/oplsaa.ff/forcefield.itp +%%DATADIR%%/top/oplsaa.ff/gbsa.itp +%%DATADIR%%/top/oplsaa.ff/ions.itp +%%DATADIR%%/top/oplsaa.ff/methanol.itp +%%DATADIR%%/top/oplsaa.ff/spc.itp +%%DATADIR%%/top/oplsaa.ff/spce.itp +%%DATADIR%%/top/oplsaa.ff/tip3p.itp +%%DATADIR%%/top/oplsaa.ff/tip4p.itp +%%DATADIR%%/top/oplsaa.ff/tip5p.itp +%%DATADIR%%/top/oplsaa.ff/watermodels.dat %%DATADIR%%/top/phbres.dat %%DATADIR%%/top/ps.m2p %%DATADIR%%/top/random.dat %%DATADIR%%/top/refi_aa.dat +%%DATADIR%%/top/residuetypes.dat +%%DATADIR%%/top/sfactor.dat %%DATADIR%%/top/spc.itp %%DATADIR%%/top/spc216.gro %%DATADIR%%/top/spce.itp @@ -563,14 +958,10 @@ %%DATADIR%%/top/table6-12.xvg %%DATADIR%%/top/table6-8.xvg %%DATADIR%%/top/table6-9.xvg -%%DATADIR%%/top/tfe.itp %%DATADIR%%/top/tip3p.itp %%DATADIR%%/top/tip4p.gro %%DATADIR%%/top/tip4p.itp %%DATADIR%%/top/tip5p.gro -%%DATADIR%%/top/tip5p.itp -%%DATADIR%%/top/urea+h2o.gro -%%DATADIR%%/top/urea.itp %%DATADIR%%/top/vdwradii.dat %%DATADIR%%/top/xlateat.dat %%DATADIR%%/tutor/gmxdemo/cpeptide.pdb @@ -612,6 +1003,24 @@ @dirrm %%DATADIR%%/tutor/methanol @dirrm %%DATADIR%%/tutor/gmxdemo @dirrm %%DATADIR%%/tutor +@dirrm %%DATADIR%%/top/oplsaa.ff +@dirrm %%DATADIR%%/top/gromos53a6.ff +@dirrm %%DATADIR%%/top/gromos53a5.ff +@dirrm %%DATADIR%%/top/gromos45a3.ff +@dirrm %%DATADIR%%/top/gromos43a2.ff +@dirrm %%DATADIR%%/top/gromos43a1.ff +@dirrm %%DATADIR%%/top/gmx2.ff +@dirrm %%DATADIR%%/top/gmx.ff +@dirrm %%DATADIR%%/top/encadv.ff +@dirrm %%DATADIR%%/top/encads.ff +@dirrm %%DATADIR%%/top/charmm27.ff +@dirrm %%DATADIR%%/top/amberGS.ff +@dirrm %%DATADIR%%/top/amber99sb.ff +@dirrm %%DATADIR%%/top/amber99sb-ildn.ff +@dirrm %%DATADIR%%/top/amber99.ff +@dirrm %%DATADIR%%/top/amber96.ff +@dirrm %%DATADIR%%/top/amber94.ff +@dirrm %%DATADIR%%/top/amber03.ff @dirrm %%DATADIR%%/top @dirrm %%DATADIR%%/template @dirrm %%DATADIR%%/html/online @@ -619,4 +1028,6 @@ @dirrm %%DATADIR%%/html @dirrm %%DATADIR%% @dirrm include/gromacs/types +@dirrm include/gromacs/thread_mpi/atomic +@dirrm include/gromacs/thread_mpi @dirrm include/gromacs --- gromacs-4.5.2.patch ends here --- >Release-Note: >Audit-Trail: >Unformatted: