--- Begin Message ---
Package: gromacs
Version: 3.3.2-1
Severity: wishlist
Tags: patch
Hi Nicholas,
as a member of the OpenMPI maintainer group, I'm very interested in OpenMPI
support for GROMACS. Please find the attached patch to add it. It compiles
fine in single and double precision modes on my maschine.
OpenMPI does not support all architectures, so I adjusted the Arch: field of
the gromacs-openmpi package. The rest should fit into your packaging scheme.
If any questions arise, please feel free to contact me.
Best regards
Manuel
-- System Information:
Debian Release: lenny/sid
APT prefers testing
APT policy: (500, 'testing'), (500, 'stable'), (200, 'unstable')
Architecture: amd64 (x86_64)
Kernel: Linux 2.6.22-2-amd64 (SMP w/2 CPU cores)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/bash
Versions of packages gromacs depends on:
ii base-files 4.0.1 Debian base system miscellaneous f
ii lesstif2 1:0.95.0-2.1 OSF/Motif 2.1 implementation relea
ii libc6 2.6.1-1 GNU C Library: Shared libraries
ii libfftw3-3 3.1.2-3 library for computing Fast Fourier
ii libice6 2:1.0.4-1 X11 Inter-Client Exchange library
ii libsm6 2:1.0.3-1+b1 X11 Session Management library
ii libx11-6 2:1.0.3-7 X11 client-side library
ii libxext6 1:1.0.3-2 X11 miscellaneous extension librar
ii libxp6 1:1.0.0.xsf1-1 X Printing Extension (Xprint) clie
ii libxt6 1:1.0.5-3 X11 toolkit intrinsics library
Versions of packages gromacs recommends:
ii cpp 4:4.2.1-6 The GNU C preprocessor (cpp)
ii gromacs-doc 3.3.2-1 GROMACS molecular dynamics sim, do
-- no debconf information
diff -Nur gromacs-3.3.2.orig/debian/control gromacs-3.3.2/debian/control
--- gromacs-3.3.2.orig/debian/control 2007-10-30 14:59:46.000000000 +0100
+++ gromacs-3.3.2/debian/control 2007-10-29 18:04:36.000000000 +0100
@@ -2,7 +2,7 @@
Section: science
Priority: extra
Maintainer: Nicholas Breen <[EMAIL PROTECTED]>
-Build-Depends: debhelper (>= 5.0.0), dpatch, libfftw3-dev, libmpich1.0-dev,
lam4-dev, lesstif2-dev, libxt-dev, libsm-dev, libice-dev, libxext-dev,
libxp-dev, libx11-dev, libxml-dev, zlib1g-dev, sharutils, gfortran [alpha]
+Build-Depends: debhelper (>= 5.0.0), dpatch, libfftw3-dev, libmpich1.0-dev,
lam4-dev, libopenmpi-dev, lesstif2-dev, libxt-dev, libsm-dev, libice-dev,
libxext-dev, libxp-dev, libx11-dev, libxml-dev, zlib1g-dev, sharutils, gfortran
[alpha]
Standards-Version: 3.7.2
Package: gromacs
@@ -106,3 +106,24 @@
This package contains only the core simulation engine with parallel
support using the LAM-MPI interface. It is suitable for nodes of a
processing cluster, or for multiprocessor machines.
+
+Package: gromacs-openmpi
+Architecture: alpha amd64 i386 ia64 powerpc kfreebsd-i386 kfreebsd-amd64
hurd-i386
+Section: science
+Depends: ${shlibs:Depends}, openmpi-bin (>= 1.2.3), base-files (>= 4.0.1)
+Recommends: gromacs
+Suggests: gromacs-doc
+Description: Molecular dynamics sim, binaries for OpenMPI parallelization
+ GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
+ the Newtonian equations of motion for systems with hundreds to millions of
+ particles.
+ .
+ It is primarily designed for biochemical molecules like proteins and lipids
+ that have a lot of complicated bonded interactions, but since GROMACS is
+ extremely fast at calculating the nonbonded interactions (that usually
+ dominate simulations) many groups are also using it for research on non-
+ biological systems, e.g. polymers.
+ .
+ This package contains only the core simulation engine with parallel
+ support using the OpenMPI interface. It is suitable for nodes of a
+ processing cluster, or for multiprocessor machines.
diff -Nur gromacs-3.3.2.orig/debian/gromacs-openmpi.dirs
gromacs-3.3.2/debian/gromacs-openmpi.dirs
--- gromacs-3.3.2.orig/debian/gromacs-openmpi.dirs 1970-01-01
01:00:00.000000000 +0100
+++ gromacs-3.3.2/debian/gromacs-openmpi.dirs 2007-10-29 17:25:48.000000000
+0100
@@ -0,0 +1,3 @@
+usr/bin
+usr/share/man/man1
+usr/share/lintian/overrides
diff -Nur gromacs-3.3.2.orig/debian/gromacs-openmpi.postinst
gromacs-3.3.2/debian/gromacs-openmpi.postinst
--- gromacs-3.3.2.orig/debian/gromacs-openmpi.postinst 1970-01-01
01:00:00.000000000 +0100
+++ gromacs-3.3.2/debian/gromacs-openmpi.postinst 2007-10-29
17:28:48.000000000 +0100
@@ -0,0 +1,59 @@
+#! /bin/sh
+# postinst script for gromacs-openmpi
+#
+# see: dh_installdeb(1)
+
+set -e
+
+# summary of how this script can be called:
+# * <postinst> `configure' <most-recently-configured-version>
+# * <old-postinst> `abort-upgrade' <new version>
+# * <conflictor's-postinst> `abort-remove' `in-favour' <package>
+# <new-version>
+# * <deconfigured's-postinst> `abort-deconfigure' `in-favour'
+# <failed-install-package> <version> `removing'
+# <conflicting-package> <version>
+# for details, see http://www.debian.org/doc/debian-policy/ or
+# the debian-policy package
+#
+# quoting from the policy:
+# Any necessary prompting should almost always be confined to the
+# post-installation script, and should be protected with a conditional
+# so that unnecessary prompting doesn't happen if a package's
+# installation fails and the `postinst' is called with `abort-upgrade',
+# `abort-remove' or `abort-deconfigure'.
+
+case "$1" in
+ configure)
+ update-alternatives \
+ --install /usr/bin/mdrun_mpi mdrun_mpi /usr/bin/mdrun_mpi.openmpi
5 \
+ --slave /usr/share/man/man1/mdrun_mpi.1.gz mdrun_mpi.1.gz
/usr/share/man/man1/mdrun_mpi.openmpi.1.gz
+
+ # additional alternatives if double-precision binaries installed
+ if [ -e /usr/bin/mdrun_mpi_d.openmpi ]; then
+ update-alternatives \
+ --install /usr/bin/mdrun_mpi mdrun_mpi
/usr/bin/mdrun_mpi.openmpi 5 \
+ --slave /usr/bin/mdrun_mpi_d mdrun_mpi_d
/usr/bin/mdrun_mpi_d.openmpi \
+ --slave /usr/share/man/man1/mdrun_mpi_d.1.gz
mdrun_mpi_d.1.gz /usr/share/man/man1/mdrun_mpi_d.openmpi.1.gz
+ fi
+ ;;
+
+ abort-upgrade|abort-remove|abort-deconfigure)
+
+ ;;
+
+ *)
+ echo "postinst called with unknown argument \`$1'" >&2
+ exit 1
+ ;;
+esac
+
+# dh_installdeb will replace this with shell code automatically
+# generated by other debhelper scripts.
+# Specifically, the 'ldconfig' call.
+
+#DEBHELPER#
+
+exit 0
+
+
diff -Nur gromacs-3.3.2.orig/debian/gromacs-openmpi.prerm
gromacs-3.3.2/debian/gromacs-openmpi.prerm
--- gromacs-3.3.2.orig/debian/gromacs-openmpi.prerm 1970-01-01
01:00:00.000000000 +0100
+++ gromacs-3.3.2/debian/gromacs-openmpi.prerm 2007-10-29 17:29:12.000000000
+0100
@@ -0,0 +1,22 @@
+#! /bin/sh
+# prerm script for gromacs-openmpi
+
+set -e
+
+case "$1" in
+ upgrade)
+ ;;
+ remove|deconfigure|failed-upgrade)
+ update-alternatives --remove mdrun_mpi /usr/bin/mdrun_mpi.openmpi
+ ;;
+ *)
+ echo "prerm called with unknown argument \`$1'" >&2
+ exit 1
+ ;;
+esac
+
+#DEBHELPER#
+
+exit 0
+
+
diff -Nur gromacs-3.3.2.orig/debian/gromacs.README.Debian
gromacs-3.3.2/debian/gromacs.README.Debian
--- gromacs-3.3.2.orig/debian/gromacs.README.Debian 2007-10-30
14:59:46.000000000 +0100
+++ gromacs-3.3.2/debian/gromacs.README.Debian 2007-10-29 17:25:48.000000000
+0100
@@ -5,8 +5,8 @@
documentation and manual pages are provided separately in the 'gromacs-doc'
package, which I strongly recommend installing as well. For multiple threads
or machines, you will need the MPI-enabled version of mdrun. Depending on your
-MPI implementation of choice, install either the 'gromacs-lam' or
-'gromacs-mpich' packages.
+MPI implementation of choice, install either the 'gromacs-lam', 'gromacs-mpich'
+or 'gromacs-openmpi' packages.
If you are setting up an MPI installation for the first time and have no
preference either way, then 'gromacs-lam' is your best choice. Most
diff -Nur gromacs-3.3.2.orig/debian/lintian-overrides.gromacs-openmpi
gromacs-3.3.2/debian/lintian-overrides.gromacs-openmpi
--- gromacs-3.3.2.orig/debian/lintian-overrides.gromacs-openmpi 1970-01-01
01:00:00.000000000 +0100
+++ gromacs-3.3.2/debian/lintian-overrides.gromacs-openmpi 2007-10-29
17:25:48.000000000 +0100
@@ -0,0 +1,2 @@
+gromacs-openmpi: package-name-doesnt-match-sonames
+shlib-with-executable-stack usr/lib/libgmx_mpi_openmpi.so.4.0.0
diff -Nur gromacs-3.3.2.orig/debian/man/mdrun_mpi.openmpi.1
gromacs-3.3.2/debian/man/mdrun_mpi.openmpi.1
--- gromacs-3.3.2.orig/debian/man/mdrun_mpi.openmpi.1 1970-01-01
01:00:00.000000000 +0100
+++ gromacs-3.3.2/debian/man/mdrun_mpi.openmpi.1 2007-10-29
17:25:48.000000000 +0100
@@ -0,0 +1,277 @@
+.TH mdrun 1 "Thu 28 Feb 2002"
+.SH NAME
+mdrun_mpi
+.B VERSION 3.1
+.SH SYNOPSIS
+\f3mdrun_mpi\fP
+.BI "-s" " topol.tpr "
+.BI "-o" " traj.trr "
+.BI "-x" " traj.xtc "
+.BI "-c" " confout.gro "
+.BI "-e" " ener.edr "
+.BI "-g" " md.log "
+.BI "-dgdl" " dgdl.xvg "
+.BI "-table" " table.xvg "
+.BI "-rerun" " rerun.xtc "
+.BI "-ei" " sam.edi "
+.BI "-eo" " sam.edo "
+.BI "-j" " wham.gct "
+.BI "-jo" " bam.gct "
+.BI "-ffout" " gct.xvg "
+.BI "-devout" " deviatie.xvg "
+.BI "-runav" " runaver.xvg "
+.BI "-pi" " pull.ppa "
+.BI "-po" " pullout.ppa "
+.BI "-pd" " pull.pdo "
+.BI "-pn" " pull.ndx "
+.BI "-mtx" " nm.mtx "
+.BI "-[no]h" ""
+.BI "-[no]X" ""
+.BI "-nice" " int "
+.BI "-deffnm" " string "
+.BI "-np" " int "
+.BI "-[no]v" ""
+.BI "-[no]compact" ""
+.BI "-[no]multi" ""
+.BI "-[no]glas" ""
+.BI "-[no]ionize" ""
+.SH DESCRIPTION
+The mdrun program is the main computational chemistry engine
+within GROMACS. Obviously, it performs Molecular Dynamics simulations,
+but it can also perform Brownian Dynamics and Langevin Dynamics
+as well as Conjugate Gradient or Steepest Descents energy minimization.
+Normal mode analysis is another option. In this case mdrun
+builds a Hessian matrix from single conformation.
+For usual Normal Modes-like calculations, make sure that
+the structure provided is properly energy-minimised.
+The generated matrix can be diagonalized by g_nmeig.
+
+\fIThis version of the program will only run while using the OpenMPI
+parallel computing library. See mpirun(1). Use the normal mdrun(1)
+program for conventional single-threaded operations.\fP
+
+The mdrun program reads the run input file (
+.B -s
+) and distributes the
+topology over nodes if needed. The coordinates are passed
+around, so that computations can begin.
+First a neighborlist is made, then the forces are computed.
+The forces are globally summed, and the velocities and
+positions are updated. If necessary shake is performed to constrain
+bond lengths and/or bond angles.
+Temperature and Pressure can be controlled using weak coupling to a
+bath.
+
+
+mdrun produces at least three output file, plus one log file
+(
+.B -g
+) per node.
+The trajectory file (
+.B -o
+), contains coordinates, velocities and
+optionally forces.
+The structure file (
+.B -c
+) contains the coordinates and
+velocities of the last step.
+The energy file (
+.B -e
+) contains energies, the temperature,
+pressure, etc, a lot of these things are also printed in the log file
+of node 0.
+Optionally coordinates can be written to a compressed trajectory file
+(
+.B -x
+).
+
+
+When running in parallel with PVM or an old version of MPI the
+
+.B -np
+option must be given to indicate the number of
+nodes.
+
+
+The option
+.B -dgdl
+is only used when free energy perturbation is
+turned on.
+
+
+With
+.B -rerun
+an input trajectory can be given for which
+forces and energies will be (re)calculated. Neighbor searching will be
+performed for every frame, unless
+.B nstlist
+is zero
+(see the
+.B .mdp
+file).
+
+
+ED (essential dynamics) sampling is switched on by using the
+.B -ei
+
+flag followed by an
+.B .edi
+file.
+The
+.B .edi
+file can be produced using options in the essdyn
+menu of the WHAT IF program. mdrun produces a
+.B .edo
+file that
+contains projections of positions, velocities and forces onto selected
+eigenvectors.
+
+
+The -table option can be used to pass mdrun a formatted table with
+user-defined potential functions. The file is read from either the
+current directory or from the GMXLIB directory. A number of preformatted
+tables are presented in the GMXLIB dir, for 6-8, 6-9, 6-10, 6-11, 6-12
+Lennard Jones potentials with normal Coulomb.
+
+
+The options
+.B -pi
+,
+.B -po
+,
+.B -pd
+,
+.B -pn
+are used
+for potential of mean force calculations and umbrella sampling.
+See manual.
+
+
+When mdrun receives a TERM signal, it will set nsteps to the current
+step plus one. When mdrun receives a USR1 signal, it will set nsteps
+to the next multiple of nstxout after the current step.
+In both cases all the usual output will be written to file.
+When running with MPI, a signal to one of the mdrun processes
+is sufficient, this signal should not be sent to mpirun or
+the mdrun process that is the parent of the others.
+Finally some experimental algorithms can be tested when the
+appropriate options have been given. Currently under
+investigation are: polarizibility, glass simulations,
+Free energy perturbation, X-Ray bombardments
+and parallel independent simulations.
+.SH FILES
+.BI "-s" " topol.tpr"
+.B Input
+ Generic run input: tpr tpb tpa
+
+.BI "-o" " traj.trr"
+.B Output
+ Full precision trajectory: trr trj
+
+.BI "-x" " traj.xtc"
+.B Output, Opt.
+ Compressed trajectory (portable xdr format)
+
+.BI "-c" " confout.gro"
+.B Output
+ Generic structure: gro g96 pdb
+
+.BI "-e" " ener.edr"
+.B Output
+ Generic energy: edr ene
+
+.BI "-g" " md.log"
+.B Output
+ Log file
+
+.BI "-dgdl" " dgdl.xvg"
+.B Output, Opt.
+ xvgr/xmgr file
+
+.BI "-table" " table.xvg"
+.B Input, Opt.
+ xvgr/xmgr file
+
+.BI "-rerun" " rerun.xtc"
+.B Input, Opt.
+ Generic trajectory: xtc trr trj gro g96 pdb
+
+.BI "-ei" " sam.edi"
+.B Input, Opt.
+ ED sampling input
+
+.BI "-eo" " sam.edo"
+.B Output, Opt.
+ ED sampling output
+
+.BI "-j" " wham.gct"
+.B Input, Opt.
+ General coupling stuff
+
+.BI "-jo" " bam.gct"
+.B Input, Opt.
+ General coupling stuff
+
+.BI "-ffout" " gct.xvg"
+.B Output, Opt.
+ xvgr/xmgr file
+
+.BI "-devout" " deviatie.xvg"
+.B Output, Opt.
+ xvgr/xmgr file
+
+.BI "-runav" " runaver.xvg"
+.B Output, Opt.
+ xvgr/xmgr file
+
+.BI "-pi" " pull.ppa"
+.B Input, Opt.
+ Pull parameters
+
+.BI "-po" " pullout.ppa"
+.B Output, Opt.
+ Pull parameters
+
+.BI "-pd" " pull.pdo"
+.B Output, Opt.
+ Pull data output
+
+.BI "-pn" " pull.ndx"
+.B Input, Opt.
+ Index file
+
+.BI "-mtx" " nm.mtx"
+.B Output, Opt.
+ Hessian matrix
+
+.SH OTHER OPTIONS
+.BI "-[no]h" " no"
+ Print help info and quit
+
+.BI "-[no]X" " no"
+ Use dialog box GUI to edit command line options
+
+.BI "-nice" " int" " 19"
+ Set the nicelevel
+
+.BI "-deffnm" " string" " "
+ Set the default filename for all file options
+
+.BI "-np" " int" " 1"
+ Number of nodes, must be the same as used for grompp
+
+.BI "-[no]v" " no"
+ Be loud and noisy
+
+.BI "-[no]compact" " yes"
+ Write a compact log file
+
+.BI "-[no]multi" " no"
+ Do multiple simulations in parallel (only with -np 1)
+
+.BI "-[no]glas" " no"
+ Do glass simulation with special long range corrections
+
+.BI "-[no]ionize" " no"
+ Do a simulation including the effect of an X-Ray bombardment on your system
+
diff -Nur gromacs-3.3.2.orig/debian/rules gromacs-3.3.2/debian/rules
--- gromacs-3.3.2.orig/debian/rules 2007-10-30 14:59:46.000000000 +0100
+++ gromacs-3.3.2/debian/rules 2007-10-29 17:25:48.000000000 +0100
@@ -110,7 +110,7 @@
cp $(CURDIR)/debian/lintian-overrides.gromacs-doc
$(CURDIR)/debian/gromacs-doc/usr/share/lintian/overrides/gromacs-doc
touch build-basic
-build-dev: build-basic build-lam build-mpich
+build-dev: build-basic build-lam build-mpich build-openmpi
dh_testdir
dh_installdirs -pgromacs-dev
ln -sf gromacs debian/gromacs-dev/usr/share/doc/gromacs-dev
@@ -119,6 +119,7 @@
mv $(CURDIR)/debian/gromacs/usr/lib/*.so
$(CURDIR)/debian/gromacs/usr/lib/*.a $(CURDIR)/debian/gromacs/usr/lib/*.la
$(CURDIR)/debian/gromacs-dev/usr/lib
mv $(CURDIR)/debian/gromacs-lam/usr/lib/*.so
$(CURDIR)/debian/gromacs-lam/usr/lib/*.a
$(CURDIR)/debian/gromacs-lam/usr/lib/*.la $(CURDIR)/debian/gromacs-dev/usr/lib
mv $(CURDIR)/debian/gromacs-mpich/usr/lib/*.so
$(CURDIR)/debian/gromacs-mpich/usr/lib/*.a
$(CURDIR)/debian/gromacs-mpich/usr/lib/*.la $(CURDIR)/debian/gromacs-dev/usr/lib
+ mv $(CURDIR)/debian/gromacs-openmpi/usr/lib/*.so
$(CURDIR)/debian/gromacs-openmpi/usr/lib/*.a
$(CURDIR)/debian/gromacs-openmpi/usr/lib/*.la
$(CURDIR)/debian/gromacs-dev/usr/lib
mv $(CURDIR)/debian/gromacs/usr/share/gromacs/template
$(CURDIR)/debian/gromacs-dev/usr/share/gromacs/template
touch build-dev
@@ -188,6 +189,35 @@
touch build-mpich
+build-openmpi:
+ # ##############################################
+ # OpenMPI enabled build (mdrun & libraries only)
+ # ##############################################
+ dh_testdir
+ [ ! -f Makefile ] || $(MAKE) clean
+ ./configure $(COMMON_CONFIG_PARAMS) --enable-mpi --disable-nice
--without-x --program-suffix=_mpi.openmpi --enable-mpi-libsuffix=openmpi
MPICC=mpicc.openmpi
+ $(LIBTOOL_FIX)
+ $(MAKE) mdrun MPICC=/usr/bin/mpicc.openmpi CC=/usr/bin/mpicc.openmpi
+
+ dh_installdirs -pgromacs-openmpi
+ $(MAKE) install-mdrun prefix=$(CURDIR)/debian/gromacs-openmpi/usr
exec_prefix=$(CURDIR)/debian/gromacs-openmpi/usr
+ gzip -c9 debian/man/mdrun_mpi.openmpi.1 >
$(CURDIR)/debian/gromacs-openmpi/usr/share/man/man1/mdrun_mpi.openmpi.1.gz
+ sed -e 's/#MPIABBR#/openmpi/g' <
debian/gromacs-parallel.README.Debian.in | sed -e 's/#MPIPROG#/OpenMPI/g' >
debian/gromacs-openmpi.README.Debian
+ cp $(CURDIR)/debian/lintian-overrides.gromacs-openmpi
$(CURDIR)/debian/gromacs-openmpi/usr/share/lintian/overrides/gromacs-openmpi
+
+ifneq (,$(findstring double,$(DEB_BUILD_OPTIONS)))
+ # #################################
+ # OpenMPI build in double precision
+ # #################################
+ ./configure $(COMMON_CONFIG_PARAMS) --enable-mpi --disable-nice
--without-x --program-suffix=_mpi_d.openmpi --enable-mpi-libsuffix=openmpi
MPICC=mpicc.openmpi --enable-double
+ $(LIBTOOL_FIX)
+ $(MAKE) mdrun MPICC=/usr/bin/mpicc.openmpi CC=/usr/bin/mpicc.openmpi
+ $(MAKE) install-mdrun prefix=$(CURDIR)/debian/gromacs-openmpi/usr
exec_prefix=$(CURDIR)/debian/gromacs-openmpi/usr
+ ln -sf mdrun_mpi.openmpi.1.gz
$(CURDIR)/debian/gromacs-openmpi/usr/share/man/man1/mdrun_mpi_d.openmpi.1.gz
+endif
+
+ touch build-openmpi
+
# Various and sundry Debian patches are managed by dpatch(1).
patch: patch-stamp
patch-stamp:
@@ -196,15 +226,15 @@
touch patch-stamp
build: patch build-stamp
-build-stamp: build-basic build-dev build-mpich build-lam
+build-stamp: build-basic build-dev build-mpich build-lam build-openmpi
touch build-stamp
clean: clean-patched unpatch
clean-patched:
dh_testdir
dh_testroot
- rm -f build-basic build-dev build-mpich build-lam build-stamp
- rm -f debian/gromacs-lam.README.Debian
debian/gromacs-mpich.README.Debian
+ rm -f build-basic build-dev build-mpich build-lam build-openmpi
build-stamp
+ rm -f debian/gromacs-lam.README.Debian
debian/gromacs-mpich.README.Debian debian/gromacs-openmpi.README.Debian
[ ! -f Makefile ] || $(MAKE) clean
[ ! -f Makefile ] || $(MAKE) distclean
@@ -238,8 +268,8 @@
binary-arch: build
dh_testdir -a
dh_testroot -a
- dh_installchangelogs -p gromacs -p gromacs-lam -p gromacs-mpich
- dh_installdocs -p gromacs -p gromacs-lam -p gromacs-mpich
+ dh_installchangelogs -p gromacs -p gromacs-lam -p gromacs-mpich -p
gromacs-openmpi
+ dh_installdocs -p gromacs -p gromacs-lam -p gromacs-mpich -p
gromacs-openmpi
dh_strip -A
dh_link -a
dh_compress -a -X.pdf
@@ -249,6 +279,7 @@
dh_shlibdeps -p gromacs -L gromacs -l debian/gromacs/usr/lib
dh_shlibdeps -p gromacs-lam -L gromacs-lam -l debian/gromacs-lam/usr/lib
dh_shlibdeps -p gromacs-mpich -L gromacs-mpich -l
debian/gromacs-mpich/usr/lib
+ dh_shlibdeps -p gromacs-openmpi -L gromacs-openmpi -l
debian/gromacs-openmpi/usr/lib
dh_gencontrol -a
dh_installdeb -a
dh_md5sums -a
--- End Message ---
