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Port details
gromacs Compute molecular dynamics
5.0_5 science on this many watch lists=0 search for ports that depend on this port

There is no maintainer for this port.
Any concerns regarding this port should be directed to the FreeBSD Ports mailing list via ports@FreeBSD.org search for ports maintained by this maintainer
Port Added: 19 Oct 2004 01:46:50
License: LGPL21


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.

WWW: http://www.gromacs.org
SVNWeb : Main Web Site : Distfiles Availability : PortsMon

NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Required To Build:
  1. devel/boost-libs
  2. math/fftw3
  3. devel/cmake
  4. lang/gcc
  5. devel/pkgconf
  6. devel/binutils
  7. x11/libXext
  8. x11/libX11
  9. lang/perl5.16
Required To Run:
  1. lang/gcc
  2. x11/libXext
  3. x11/libX11
  4. lang/perl5.16
Required Libraries:
  1. math/blas
  2. math/lapack
  3. math/fftw3-float
  4. textproc/libxml2
There are no ports dependent upon this port

To install the port: cd /usr/ports/science/gromacs/ && make install clean
To add the package: pkg install science/gromacs


Configuration Options
===> The following configuration options are available for gromacs-5.0_5:
     ATLAS=off: Use ATLAS for BLAS and LAPACK
     FLOAT=on: Use single instead of double precision
     SIMD=off: Use CPU-specific optimizations
     X11=on: X11 (graphics) support
====> MPI (Message Passing Interface) support: you can only select none or one of them
     MPICH=off: MPI support using net/mpich2
     OMPI=off: MPI support using net/openmpi
===> Use 'make config' to modify these settings

Master Sites:
  1. ftp://ftp.gromacs.org/pub/gromacs/
  2. http://distcache.FreeBSD.org/ports-distfiles/

Number of commits found: 59

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
20 Oct 2014 13:09:42
Original commit files touched by this commit  5.0_5
Revision:371267
marino search for other commits by this committer
science/gromacs: Fix build on DragonFly (fix from dports)
28 Sep 2014 03:41:25
Original commit files touched by this commit  5.0_5
Revision:369434
danilo search for other commits by this committer
- Update net/openmpi from 1.8.2 to 1.8.3
10 Sep 2014 20:50:37
Original commit files touched by this commit  5.0_4
Revision:367888
gerald search for other commits by this committer
Update the default version of GCC in the Ports Collection from GCC 4.7.4
to GCC 4.8.3.

Part II, Bump PORTREVISIONs.

PR:		192025
Tested by:	antoine (-exp runs)
Approved by:	portmgr (implicit)
01 Sep 2014 21:50:15
Original commit files touched by this commit  5.0_3
Revision:366964
thierry search for other commits by this committer
- Upgrade to 1.5;

- Bump PORTREVISION for consumers.
31 Aug 2014 16:36:23
Original commit files touched by this commit  5.0_2
Revision:366788
tijl search for other commits by this committer
math/fftw3:
- Add USES=libtool and bump dependent ports
- Add INSTALL_TARGET=install-strip
- Remove PTHREAD_CFLAGS and PTHREAD_LIBS
- Use MAKE_CMD
26 Aug 2014 19:55:00
Original commit files touched by this commit  5.0_1
Revision:366262
thierry search for other commits by this committer
Chase the upgrade of net/mpich2.

Approved by:	portmgr (non staged ports)
10 Aug 2014 00:03:09
Original commit files touched by this commit  5.0
Revision:364488
marino search for other commits by this committer
science/gromacs: Upgrade version 4.6.5 => 5.0

PR:		191826
Submitted by:	Ports Fury
14 Jul 2014 16:51:45
Original commit files touched by this commit  4.6.5_3
Revision:361800
tijl search for other commits by this committer
- Convert net/openmpi to USES=libtool and bump dependent ports
- Add INSTALL_TARGET=install-strip
- Use BROKEN_sparc64

Approved by:	portmgr (implicit, bump unstaged port)
06 Jul 2014 09:09:15
Original commit files touched by this commit  4.6.5_2
Revision:360865
marino search for other commits by this committer
science/gromacs: Add DragonFly support (dports)
10 Mar 2014 20:55:22
Original commit files touched by this commit  4.6.5_2
Revision:347809
gerald search for other commits by this committer
Update the default version of GCC used in the Ports Collection from
GCC 4.6.4 to GCC 4.7.3.  This entails updating the lang/gcc port as
well as changing the default in Mk/bsd.default-versions.mk.

Part II, Bump PORTREVISIONs.

PR:		182136
Supported by:	Christoph Moench-Tegeder <cmt@burggraben.net> (fixing many ports)
Tested by:	bdrewery (two -exp runs)
27 Dec 2013 16:39:53
Original commit files touched by this commit  4.6.5_1
Revision:337747
tijl search for other commits by this committer
- USES=fortran.
- Fix detection of dlopen(3) to support plugins from science/vmd.
17 Dec 2013 20:36:38
Original commit files touched by this commit  4.6.5
Revision:336762
danilo search for other commits by this committer
- Update from 4.6.4 to 4.6.5 [1]
- Convert some "if's" in options helpers

PR:		ports/184903
Submitted by:	KATO Tsuguru <tkato432@yahoo.com> [1]
26 Nov 2013 17:45:42
Original commit files touched by this commit  4.6.4
Revision:334960
wg search for other commits by this committer
science/gromacs: Update to version 4.6.4

- Update to version 4.6.4
- Allow staging

PR:		ports/184224
Submitted by:	KATO Tsuguru <tkato432 yahoo.com>
26 Oct 2013 00:52:36
Original commit files touched by this commit  4.6.3_2
Revision:331644
gerald search for other commits by this committer
Update to libmpc version 1.0.1 which brings the following fixes:

 - Switched to automake 1.11.6, see CVE-2012-3386.
 - #14669: Fixed extraction of CC from gmp.h.
 - Fixed case of intermediate zero real or imaginary part in mpc_fma,
   found by hydra with GMP_CHECK_RANDOMIZE=1346362345.

This is on top of the following changes from version 1.0

 - Licence change towards LGPLv3+ for the code and GFDLv1.3+ (with no
   invariant sections) for the documentation.
 - 100% of all lines are covered by tests
 - Renamed functions
   . mpc_mul_2exp to mpc_mul_2ui
   . mpc_div_2exp to mpc_div_2ui
(Only the first 15 lines of the commit message are shown above View all of this commit message)
20 Sep 2013 22:48:31
Original commit files touched by this commit  4.6.3_1
Revision:327767
bapt search for other commits by this committer
Add NO_STAGE all over the place in preparation for the staging support (cat:
science)
26 Aug 2013 16:06:38
Original commit files touched by this commit  4.6.3_1
Revision:325401
bf search for other commits by this committer
Update math/gsl to 1.16 and adjust some dependent ports
14 Aug 2013 22:35:54
Refresh Original commit files touched by this commit
Revision:324744  Sanity Test Failure
ak search for other commits by this committer
- Remove MAKE_JOBS_SAFE variable

Approved by:	portmgr (bdrewery)
03 Aug 2013 08:45:52
Original commit files touched by this commit  4.6.3
Revision:324181
az search for other commits by this committer
- Convert to new perl framework
- Trim Makefile header
15 Jul 2013 14:38:37
Original commit files touched by this commit  4.6.3
Revision:323034
miwi search for other commits by this committer
- Update to 4.6.3

PR:		180503
Submitted by:	Ports Fury
04 Jun 2013 08:19:33
Original commit files touched by this commit  4.6.2
Revision:319827
miwi search for other commits by this committer
- Update to 4.6.2

PR:		179208
Submitted by:	Ports Fury
23 Apr 2013 14:20:28
Original commit files touched by this commit  4.6.1
Revision:316355
bapt search for other commits by this committer
Finish converting the whole ports tree to USES=pkgconfig
24 Mar 2013 16:27:23
Original commit files touched by this commit  4.6.1
Revision:315145
miwi search for other commits by this committer
- Update to 4.6.1

PR:		177243
Submitted by:	ports fury
22 Mar 2013 20:06:15
Original commit files touched by this commit  4.6
Revision:314960
makc search for other commits by this committer
- convert USE_CMAKE to USES
- while here clean up some ports from CMAKE_VERBOSE, which is intended
  for users

Approved by:	portmgr (miwi)
10 Feb 2013 07:56:49
Original commit files touched by this commit  4.6
Revision:312002
miwi search for other commits by this committer
- Update to 4.6

PR:		175589
Submitted by:	Ports Fury
06 Oct 2012 20:50:12
Original commit files touched by this commit  4.5.5_1
Revision:305402
flo search for other commits by this committer
- convert to optionsNG
- trim headers
- drop maintainership
17 Oct 2011 10:08:33
Original commit files touched by this commit  4.5.5_1
bf search for other commits by this committer
- update fftw3* to 3.3 [1], and adjust dependent ports
- make use of optimizations by default, where possible
(quad flavor to follow shortly, and mpi at a later date)

Suggestions and patches from:   ache, C. Burns, wen
02 Oct 2011 08:37:42
Original commit files touched by this commit  4.5.5
flo search for other commits by this committer
fix distinfo, the distfile was rerolled. Nothing major, mostly spelling fixes.

Reported by:    pav, erwin
23 Sep 2011 22:26:39
Original commit files touched by this commit  4.5.5
amdmi3 search for other commits by this committer
- Add LDFLAGS to CONFIGURE_ENV and MAKE_ENV (as it was done with LDFLAGS)
- Fix all ports that add {CPP,LD}FLAGS to *_ENV to modify flags instead

PR:             157936
Submitted by:   myself
Exp-runs by:    pav
Approved by:    pav
20 Sep 2011 15:46:47
Original commit files touched by this commit  4.5.5
flo search for other commits by this committer
- update to 4.5.5
- drop FreeBSD 6.x support
09 May 2011 16:42:28
Original commit files touched by this commit  4.5.4_1
bf search for other commits by this committer
Update math/gsl to 1.15, and adjust PORTREVISION
and LIB_DEPENDS of dependent ports
09 Apr 2011 13:25:13
Original commit files touched by this commit  4.5.4
flo search for other commits by this committer
- update to 4.5.4

PR:             ports/156214
Submitted by:   "Peter C. Lai" <cowbert@gmail.com>
27 Dec 2010 22:02:09
Original commit files touched by this commit  4.5.3
flo search for other commits by this committer
- change MAINTAINER to my @FreeBSD.org address

Approved by: jadawin (mentor)
04 Dec 2010 07:34:27
Original commit files touched by this commit  4.5.3
ade search for other commits by this committer
Sync to new bsd.autotools.mk
18 Nov 2010 15:33:39
Original commit files touched by this commit  4.5.3
pav search for other commits by this committer
- Update to 4.5.3

PR:             ports/151888
Submitted by:   Florian Smeets <flo@smeets.im> (maintainer)
22 Sep 2010 21:21:25
Original commit files touched by this commit  4.0.7_1
pgollucci search for other commits by this committer
- Update maintainer email address flo@kasimir.com -> flo@smeets.im

PR:             ports/150855
Submitted by:   maintainer
29 Mar 2010 01:12:27
Original commit files touched by this commit  4.0.7_1
wen search for other commits by this committer
- Bump PORTREVISION to chase the update of math/gsl
13 Dec 2009 00:21:04
Original commit files touched by this commit  4.0.7
miwi search for other commits by this committer
- Update to 4.0.7

PR:             141284
Submitted by:   Florian Smeets <flo@kasimir.com> (maintainer)
01 Dec 2009 20:33:45
Original commit files touched by this commit  4.0.5_1
makc search for other commits by this committer
Chase math/gsl update,
bump PORTREVISION
28 Nov 2009 10:44:56
Original commit files touched by this commit  4.0.5
thierry search for other commits by this committer
- Chase relocation of net/mpich2

- Bump PORTREVISION if needed

- Fix some portlint errors.
02 Aug 2009 19:36:34
Original commit files touched by this commit  4.0.5
mezz search for other commits by this committer
-Repocopy devel/libtool15 -> libtool22 and libltdl15 -> libltdl22.
-Update libtool and libltdl to 2.2.6a.
-Remove devel/libtool15 and devel/libltdl15.
-Fix ports build with libtool22/libltdl22.
-Bump ports that depend on libltdl22 due to shared library version change.
-Explain what to do update in the UPDATING.

It has been tested with GNOME2, XFCE4, KDE3, KDE4 and other many wm/desktop
and applications in the runtime.

With help:      marcus and kwm
Pointyhat-exp:  a few times by pav
Tested by:      pgollucci, "Romain Tartière" <romain@blogreen.org>, and
                a few MarcusCom CVS users. Also, I might have missed a few.
Repocopy by:    marcus
Approved by:    portmgr
06 Jun 2009 22:53:25
Original commit files touched by this commit  4.0.5
miwi search for other commits by this committer
- Update to 4.0.5

PR:             135246
Submitted by:   Florian Smeets <flo@kasimir.com> (maintainer)
30 May 2009 16:17:14
Original commit files touched by this commit  4.0.3_1
rafan search for other commits by this committer
- Fix build on sparc64 by files/patch-include__gmx_cyclecounter.h
- Fix WITH_MPICH
- Use LOCALBASE for reference to bits installed by others
- Pass maintainership to the submitter
- Pet portlint(1): IGNORE

PR:             ports/133242
Submitted by:   Florian Smeets <flo at kasimir.com>
Approved by:    Stephen Montgomery-Smith <stephen at math.missouri.edu>
(maintainer)
18 May 2009 15:08:58
Original commit files touched by this commit  4.0.3_1
pav search for other commits by this committer
- Chase fftw3 update
05 Apr 2009 20:50:49
Original commit files touched by this commit  4.0.3
dhn search for other commits by this committer
- Update maintainer mail address

PR:             ports/133397
Submitted by:   Stephen Montgomery-Smith <stephen@missouri.edu> (maintainer)
Approved by:    tabthorpe (co-mentor)
16 Mar 2009 09:35:28
Original commit files touched by this commit  4.0.3
linimon search for other commits by this committer
Mark as broken on sparc64: fails to compile.
28 Feb 2009 19:49:49
Original commit files touched by this commit  4.0.3
miwi search for other commits by this committer
- Update to 4.0.3

PR:             131655
Submitted by:   Joerg Pulz <Joerg.Pulz@frm2.tum.de>
Approved by:    maintainer
21 Aug 2008 06:18:49
Original commit files touched by this commit  3.2.1_4
rafan search for other commits by this committer
Update CONFIGURE_ARGS for how we pass CONFIGURE_TARGET to configure script.
Specifically, newer autoconf (> 2.13) has different semantic of the
configure target. In short, one should use --build=CONFIGURE_TARGET
instead of CONFIGURE_TARGET directly. Otherwise, you will get a warning
and the old semantic may be removed in later autoconf releases.

To workaround this issue, many ports hack the CONFIGURE_TARGET variable
so that it contains the ``--build='' prefix.

To solve this issue, under the fact that some ports still have
configure script generated by the old autoconf, we use runtime detection
in the do-configure target so that the proper argument can be used.

Changes to Mk/*:
 - Add runtime detection magic in bsd.port.mk
(Only the first 15 lines of the commit message are shown above View all of this commit message)
19 Apr 2008 17:56:05
Original commit files touched by this commit  3.2.1_4
  Sanity Test Failure
miwi search for other commits by this committer
- Remove unneeded dependency from gtk12/gtk20 [1]
- Remove USE_XLIB/USE_X_PREFIX/USE_XPM in favor of USE_XORG
- Remove X11BASE support in favor of LOCALBASE or PREFIX
- Use USE_LDCONFIG instead of INSTALLS_SHLIB
- Remove unneeded USE_GCC 3.4+

Thanks to all Helpers:
        Dmitry Marakasov, Chess Griffin, beech@, dinoex, rafan, gahr,
        ehaupt, nox, itetcu, flz, pav

PR:             116263
Tested on:      pointyhat
Approved by:    portmgr (pav)
22 Mar 2008 08:55:40
Original commit files touched by this commit  3.2.1_4
miwi search for other commits by this committer
- Remove USE_XLIB/USE_X_PREFIX/USE_XPM in favor of USE_XORG
- Bump PORTREVISION

Approved by:    portmgr (xorg cleanup)
19 May 2007 20:32:57
Original commit files touched by this commit  3.2.1_3
flz search for other commits by this committer
- Welcome X.org 7.2 \o/.
- Set X11BASE to ${LOCALBASE} for recent ${OSVERSION}.
- Bump PORTREVISION for ports intalling files in ${X11BASE}.
23 Feb 2006 10:40:45
Original commit files touched by this commit  3.2.1_2
ade search for other commits by this committer
Conversion to a single libtool environment.

Approved by:    portmgr (kris)
24 Jan 2006 01:01:36
Original commit files touched by this commit  3.2.1_1
edwin search for other commits by this committer
SHA256ify

Approved by: krion@
15 Nov 2005 06:52:12
Original commit files touched by this commit  3.2.1_1
ade search for other commits by this committer
Mass-conversion to the USE_AUTOTOOLS New World Order.  The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.

Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.

Preliminary documentation can be found at:
        http://people.FreeBSD.org/~ade/autotools.txt

which is in the process of being SGMLized before introduction into the
Porters Handbook.

Light blue touch-paper.  Run.
12 Apr 2005 03:26:57
Original commit files touched by this commit  3.2.1_1
obrien search for other commits by this committer
At Kris's request, back out the MACHINE_ARCH spelling correction until
after 5.4-RELEASE.
11 Apr 2005 08:04:41
Original commit files touched by this commit  3.2.1_1
obrien search for other commits by this committer
Assist getting more ports working on AMD64 by obeying the
Ports Collection documentation and use 'ARCH' rather than 'MACHINE_ARCH'.
09 Dec 2004 22:45:33
Original commit files touched by this commit  3.2.1_1
thierry search for other commits by this committer
- Fix pkg_plist and unbreak;
- Define USE_LIBTOOL_VER;
- Bump PORTREVISION.

PR:             ports/74828
Submitted by:   maintainer.
18 Nov 2004 08:08:00
Original commit files touched by this commit  3.2.1
kris search for other commits by this committer
BROKEN: Broken pkg-plist
04 Nov 2004 03:32:39
Original commit files touched by this commit  3.2.1
maho search for other commits by this committer
Fix build by adding
.ifndef WITH_FLOAT
CONFIGURE_ARGS+=        --disable-float

Submitted by:   Stephen Montgomery-Smith <stephen at math.missouri.edu>
Reported by:    kris via pointyhat and Bruno Afonso <brunomiguel at
dequim.ist.utl.pt>
19 Oct 2004 01:36:11
Original commit files touched by this commit  3.2.1
maho search for other commits by this committer
New port science/gromacs
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, and also the World's
fastest Molecular Dynamics under GPL.

PR:             71211
Submitted by:   Stephen Montgomery-Smith <stephen@math.missouri.edu>
Reviewed by:    Bruno Afonso <brunomiguel@dequim.ist.utl.pt>

Number of commits found: 59

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