This is a known issue (e.g. http://bugzilla.gromacs.org/issues/1021).
I have literally no idea if CUDA is even available for this hardware.
You do have the option of cmake -DGMX_CPU_ACCELERATION=SSE4.1, which
might be imperceptibly slower than AVX given the use of a GPU.
There are rumours of OpenM
Dear All,
I am trying to install Gromacs 4.6.3 in my Macbook pro retina with 10.8.
It has a GPU (NVIDIA GeForce GT 650M 1024 MB).
I got really hopeful to use the GPU and the i7 (threaded 8 cores) for
calculations.
But I am finding it difficult to install Gromacs
.
Mac osx 10.8 comes with cla
Thanks a lot Mark, that worked (after I did "setenv LD_LIBRARY_PATH
${LD_LIBRARY_PATH}:/usr/people/douglas/programs/gromacs-4.6.3/install/lib").
Quoting Mark Abraham on Fri, 12 Jul 2013
13:22:01 +0100:
On Fri, Jul 12, 2013 at 11:18 AM, Douglas Houston
wrote:
Hi,
I am having trouble in
On Fri, Jul 12, 2013 at 11:18 AM, Douglas Houston
wrote:
> Hi,
>
> I am having trouble installing Gromacs 4.6.3.
>
> In bash I am using the following sequence of commands:
>
> cd gromacs-4.6.3
> mkdir build
> cd build
> CC=/usr/people/douglas/programs/gcc-4.7.3/installation/bin/gcc
> ~/programs/cm
Hi,
I am having trouble installing Gromacs 4.6.3.
In bash I am using the following sequence of commands:
cd gromacs-4.6.3
mkdir build
cd build
CC=/usr/people/douglas/programs/gcc-4.7.3/installation/bin/gcc
~/programs/cmake-2.8.7/bin/cmake .. -DGMX_BUILD_OWN_FFTW=ON
make
sudo make install
Ev
Thank you M.ark..
I got following reply..
Fatal error :
mdrun -multi is not supported with thread library .Please compile
gromacs with MPI support.
I have to try to compile gromacs as per the webpage instructions...
With best wishes and regards..
Rama David..
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gmx-users mailing listgmx-u
On 30/07/2012 8:34 PM, rama david wrote:
thank you for immediate reply...
Suppose, If I installed from Fedora software packages
How to check that Gromacs installed in Parallel version and can
performed REMD
Make topol0.tpr and topol1.tpr as copies of the same .tpr file, and run
mpirun mdr
thank you for immediate reply...
Suppose, If I installed from Fedora software packages
How to check that Gromacs installed in Parallel version and can
performed REMD
Thank you in Advance..
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http://lists.gromacs.org/mailman/listinfo/gmx-user
On 30/07/2012 6:56 PM, rama david wrote:
Hi GROMACS FRIENDS,
I have dell T3500 precision, 64 bits, 6C workstation with fedora
operating system.
I want to install gromacs in parallel mode with mpi...
I am planning to performed Replica Exchange Molecular Dynamics ( REMD ).
As per REMD instru
If you install package 1 on your list, the second one will be
installed as well (ie you need both of them).
// Linus
On Mon, Jul 30, 2012 at 10:56 AM, rama david wrote:
> Hi GROMACS FRIENDS,
> I have dell T3500 precision, 64 bits, 6C workstation with fedora
> operating system.
> I want to
Hi GROMACS FRIENDS,
I have dell T3500 precision, 64 bits, 6C workstation with fedora
operating system.
I want to install gromacs in parallel mode with mpi...
I am planning to performed Replica Exchange Molecular Dynamics ( REMD ).
As per REMD instruction
http://www.gromacs.org/Documentation/H
On 29/05/2012 3:09 PM, a a wrote:
Dear Sir/Madam,
Follow the steps below, I have installed fftw library and gromacs as a
root.
(1) tar -xzvf fftw-3.0.1.tar.gz
(2) cd fftw-3.0.1
(3) ./configure --enable-float --enable-threads --enable-shared
Here you enabled threads for fftw, which is not re
Dear Sir/Madam,
Follow the steps below, I have installed fftw library and gromacs as a root.
(1) tar -xzvf fftw-3.0.1.tar.gz(2) cd fftw-3.0.1(3) ./configure --enable-float
--enable-threads --enable-shared(4) make(5) make install(6) tar -xzvf
gromacs-4.5.5.tar.gz(7) cd gromacs-4.5.5(8) ./confi
bestenborstel wrote:
Again 'sudo make links' gives:
cd /usr/local/gromacs/bin && programs=`ls` && cd /usr/local/bin && \
for i in $programs; do \
(test ! -f $i && ln -s /usr/local/gromacs/bin/$i . ; exit 0); \
done
Is this good or bad, please?
In the absence of
Again 'sudo make links' gives:
cd /usr/local/gromacs/bin && programs=`ls` && cd /usr/local/bin && \
for i in $programs; do \
(test ! -f $i && ln -s /usr/local/gromacs/bin/$i . ; exit 0); \
done
Is this good or bad, please?
g_luck is located for example now in /usr/loc
bestenborstel wrote:
Did run sudo make install again, but before I executed configure with
prefix=/usr/local/gromacs and I did mkdir gromacs in /usr/local before
manually. Content in the gromacs folder: bin include lib share
Gromacs finished again with:
GROMACS is installed under
Did run sudo make install again, but before I executed configure with
prefix=/usr/local/gromacs and I did mkdir gromacs in /usr/local before
manually. Content in the gromacs folder: bin include lib share
Gromacs finished again with:
GROMACS is installed under /usr/local/gromacs.
Make
On 2012-03-16 21:03, bestenborstel wrote:
Sorry, David, not sure what you mean. Yes, I am the admin of my pc. I can do
whatever I can :-)
What do you ask me please to do?
sudo make install
and check on the screen where the stuff is copied to.
Am 16.03.2012 um 19:54 schrieb David van der Spoe
Sorry, David, not sure what you mean. Yes, I am the admin of my pc. I can do
whatever I can :-)
What do you ask me please to do?
Am 16.03.2012 um 19:54 schrieb David van der Spoel:
> On 2012-03-16 20:49, bestenborstel wrote:
>> Thank you for your quick reply.
>>
>> 'make links' produces:
>>
>>
On 2012-03-16 20:49, bestenborstel wrote:
Thank you for your quick reply.
'make links' produces:
Saturn:gromacs-4.5.5 gudrun$ make links
cd /usr/local/gromacs/bin&& programs=`ls`&& cd /usr/local/bin&& \
for i in $programs; do \
(test ! -f $i&& ln -s /usr/local/gromacs/bin
Thank you for your quick reply.
'make links' produces:
Saturn:gromacs-4.5.5 gudrun$ make links
cd /usr/local/gromacs/bin && programs=`ls` && cd /usr/local/bin && \
for i in $programs; do \
(test ! -f $i && ln -s /usr/local/gromacs/bin/$i . ; exit 0); \
done
/bin/sh: lin
bestenborstel wrote:
Dear all,
I tried to install today Gromacs.
I downloaded gromacs 4.5.5, Cuda, FFTW3.
Installation of FFTW3 and Cuda went fine so far.
I managed to execute
sudo ./configure (in the gromacs untar folder).
sudo make
The above steps do not need to be executed with sudo.
On 2012-03-16 20:19, bestenborstel wrote:
Dear all,
I tried to install today Gromacs.
I downloaded gromacs 4.5.5, Cuda, FFTW3.
Installation of FFTW3 and Cuda went fine so far.
I managed to execute
sudo ./configure (in the gromacs untar folder).
sudo make
sudo make install
Try running again
sud
Dear all,
I tried to install today Gromacs.
I downloaded gromacs 4.5.5, Cuda, FFTW3.
Installation of FFTW3 and Cuda went fine so far.
I managed to execute
sudo ./configure (in the gromacs untar folder).
sudo make
sudo make install
make links did not work and I cannot find gromcas. There is no fo
On 9/03/2012 10:24 PM, Dialing Pretty wrote:
Dear All,
I have installed a lower version of gromacs in cygwin. Now I want to
install the new version of gromacs in the same cygwin.
An installation document says in order to install higher version of
gromacs, the old version should be uninstalled.
Dear All,
I have installed a lower version of gromacs in cygwin. Now I want to install
the new version of gromacs in the same cygwin.
An installation document says in order to install higher version of gromacs,
the old version should be uninstalled. However I am afraid once I removed the
old
Sanku M wrote:
Hi,
I intially tried the following command line for config log:
./configure --prefix=/home/berne/jm3745/UTIL/GROMACS_4.5.4_MPI/
--program-suffix=_4mpi --disable-shared -enable-mpi
and in the bash_profile I had set the path for my desired mpi executable:
PATH=$PATH:/home/bern
Sanku M wrote:
Hi,
I am using a cluster where user/local/bin has some old mpi executable.
But, I have installed openmpi-1.3 in my own home directory so that I can
use that for installing gromacs4.5.4 parallel version. I have also
updated the path with the openmpi bin directory and library d
Hi,
I am using a cluster where user/local/bin has some old mpi executable. But, I
have installed openmpi-1.3 in my own home directory so that I can use that for
installing gromacs4.5.4 parallel version. I have also updated the path with the
openmpi bin directory and library directory in the bas
Hi gromacs users,
Iam trying to install gromacs on IBM cluster. I have successfully installed
installed fftw-3.3 version with commands=
./configure --enable-threads --enable-float
make
make install
the set the enviroment=
setenv CPPFLAGS -I/home/fftw/include
setenv LDFLAGS -L/home/fftw/lib
The
-users-boun...@gromacs.org <mailto:gmx-users-boun...@gromacs.org>
Date: Tue, 06 Dec 2011 13:30:55
To: Discussion list for GROMACS users
<mailto:gmx-users@gromacs.org>
Reply-To: Discussion list for GROMACS users
<mailto:gmx-users@gromacs.org>
Subject: Re: [gmx-
ist for GROMACS users
>
> Reply-To: Discussion list for GROMACS users
>
> Subject: Re: [gmx-users] gromacs installation error
>
>
>
>
>
> --
> Javier CEREZO BASTIDA
> PhD Student
> Physical Chemistry
> Universidad de Murcia
> Murcia (Spain)
> Tlf.(+
on Reliance Mobile, India's No. 1 Network. Go for it!
-Original Message-
From: Javier Cerezo
Sender: gmx-users-boun...@gromacs.org
Date: Tue, 06 Dec 2011 13:30:55
To: Discussion list for GROMACS users
Reply-To: Discussion list for GROMACS users
Subject: Re: [gmx-users] gromacs installati
ssion list for GROMACS users
Reply-To: Discussion list for GROMACS users
Subject: Re: [gmx-users] gromacs installation error
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_
Are you sure that fftw was installed in /home/fftw? According to the
instructions you used to install fftw, it seems that it's been done in
the standard location (maybe /usr/local/fftw?), anyway in such a case
the system should normally find the libraries without additional
CPPFLAGS and LDFLAGS
Hi Gromacs users,
Am trying to install gromacs-4.5.5 version on IBM cluster with Linux
platform and am getting an error such as configure: error: Cannot find
fftw3f library.
The steps i followed-
Installed fftw-3.3 version
./configure --enable-threads --enable-float
make
make install
setenv C
Dear all:
I was wondering did any one try to install the gromacs 4.5.X in your own
account of supercomputer cluster? I tried to do this, and I had some error
messages showed up.
First, for fftw installation, I did
./configure --enable-threads --enable-float --prefix=/home/chunxia/fftw
make
mak
Peter C. Lai wrote:
On 2011-05-23 02:37:54PM -0500, Matthew Bick wrote:
Dear Gromacs community. I am attempting to install the latest version
of Gromcs (4.5.4) on my Mac Powerbook G4 (1.67 MHz, OS 10.5.8). I
have successfully installed FFTW following the instructions provided
on the Gromacs
On 2011-05-23 02:37:54PM -0500, Matthew Bick wrote:
> Dear Gromacs community. I am attempting to install the latest version
> of Gromcs (4.5.4) on my Mac Powerbook G4 (1.67 MHz, OS 10.5.8). I
> have successfully installed FFTW following the instructions provided
> on the Gromacs installation page
Matthew Bick wrote:
Dear Gromacs community. I am attempting to install the latest version
of Gromcs (4.5.4) on my Mac Powerbook G4 (1.67 MHz, OS 10.5.8). I
have successfully installed FFTW following the instructions provided
on the Gromacs installation page.
"./configure --with-fft=fftw3" ap
Dear Gromacs community. I am attempting to install the latest version
of Gromcs (4.5.4) on my Mac Powerbook G4 (1.67 MHz, OS 10.5.8). I
have successfully installed FFTW following the instructions provided
on the Gromacs installation page.
"./configure --with-fft=fftw3" appears to work properly,
On Feb 23, 2011, at 6:16 AM, Tom Dupree wrote:
> Greetings all,
>
> I am new to Linux and wish to confirm some facts before I press on with the
> installation.
>
> In the installation guide,
> http://www.gromacs.org/Downloads/Installation_Instructions
> There is a line saying “...Where as
Greetings all,
I am new to Linux and wish to confirm some facts before I press on with the
installation.
In the installation guide,
http://www.gromacs.org/Downloads/Installation_Instructions
There is a line saying "...Where assembly loops are in use, GROMACS
performance is largely independen
, February 14, 2011 9:39:12 PM
Subject: Re: [gmx-users] Gromacs Installation
On 15/02/2011 4:35 PM, majid hasan wrote:
Okay, I'll do this. I have also realized after browsing through
config.log, that Xlib.h is absent. Where do I get it, I want it to
run
ngmx.
>
You w
kages. Use your distribution's package manager.
Mark
Thanks,
Majid
*From:* ZHAO Lina
*To:* Discussion list for GROMACS users
*Sent:* Mon, February 14, 2011 9:07:15 PM
*Subject:* Re: [gmx-users] Gromacs Installation
&q
bject: Re: [gmx-users] Gromacs Installation
"clean" reinstallation.
make uninstall
make distclean
rm -r
from source re-install it again.
lina
On Tue, Feb 15, 2011 at 12:39 PM, majid hasan wrote:
Okay. Actually, second time, I over-worte the first installation. I mean I
didn&
d, but I don't know why?
>
> Best,
> Majid
>
> --
> *From:* ZHAO Lina
>
> *To:* Discussion list for GROMACS users
> *Sent:* Mon, February 14, 2011 8:04:38 PM
>
> *Subject:* Re: [gmx-users] Gromacs Installation
>
> You are righ
suing --enable-shared anywher), I
again over-wrote the gromacs installation files, and this went well. It worked,
but I don't know why?
Best,
Majid
From: ZHAO Lina
To: Discussion list for GROMACS users
Sent: Mon, February 14, 2011 8:04:38 PM
Subject: Re:
You are right, it's relevant to the shared libs.
but I don't know why you failed in the second attempt if you did a clean
reinstallation.
lina
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http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.or
?
Best Regards,
Majid
From: Justin A. Lemkul
To: Discussion list for GROMACS users
Sent: Mon, February 14, 2011 6:46:47 PM
Subject: Re: [gmx-users] Gromacs Installation
majid hasan wrote:
> Okay, I'll try with --enable-single. But as far as I unde
-
*From:* lina zhao
*To:* Discussion list for GROMACS users
*Sent:* Mon, February 14, 2011 6:24:47 PM
*Subject:* Re: [gmx-users] Gromacs Installation
1. Seems the default fftw configuration is double,
when you install the fftw-3.2.2 configure with --enab
From: lina zhao
To: Discussion list for GROMACS users
Sent: Mon, February 14, 2011 6:24:47 PM
Subject: Re: [gmx-users] Gromacs Installation
1. Seems the default fftw configuration is double,
when you install the fftw-3.2.2 configure with --enable single.
2. about your question:&q
1. Seems the default fftw configuration is double,
when you install the fftw-3.2.2 configure with --enable single.
2. about your question:"I wanted to ask if I can download gromacs in my home
directory using the ubuntu software center or synaptic manager?"
1] You can download in your home dir
Dear All,
I am trying to install gromacs in ubuntu. I configured both fftw and gromacs in
my home folder following the instructions on
http://www.gromacs.org/Downloads/Installation_Instructions. However, when I do
"make", I get an error in the end (pasted below). I have also attached the log
Hi everyone, I met a problem in the installation of gromacs-4.5. There isn’t any mistake in the configuration step, but in the “make” step, it exit with the error: make[4]: *** No rule to make target `/usr/incluDe/gnu/stubs-64.h', needed by `sgetri.lo'. Stop. make[4]: Leaving directory `/home/md
hey thanks Sander for bringing my attention to -nt option.. ;)
--
sikandar
On Thu, Oct 14, 2010 at 6:08 AM, Sander Pronk wrote:
>
> On 14 Oct 2010, at 05:49 , Sikandar Mashayak wrote:
>
> > Recently I installed gromacs4.5.1 without mpi support on my workstation
> with 8 cores using cmake and m
On 14 Oct 2010, at 05:49 , Sikandar Mashayak wrote:
> Recently I installed gromacs4.5.1 without mpi support on my workstation with
> 8 cores using cmake and make -j 8, make install commands ( as suggested on
> installation instructions).
>
> Now when I do mdrun it automatically utilizes all t
.csh: line 8: `if (!
>>>$?LD_LIBRARY_PATH)
>>> setenv
>>> LD_LIBRAR
>>> Y_PATH ""'
>>> [r...@xxx bin]#
>>>
>>> This do
gt; unexpected token `setenv '
>>> /local/gromacs/bin/GMXRC.csh: line 8: `if (!
>>>$?LD_LIBRARY_PATH)
>>> setenv
>>> LD_LIBRAR
>>> Y_PATH ""&#
:mark.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>>>> wrote:
- Original Message -
From: Sathish mailto:sathisbioi...@gmail.com>
<mailto:sathisbioi...@gmail.com <mailto:sathisbioi...@gmail.com&g
This doesn't work, and shouldn't.
>>
>> And the only thing you should be doing as root are "make
>> install"
>> and "make links" (if you want the latter). Otherwise you'll
>> trash
>> your system b
<mailto:mark.abra...@anu.edu.au>>> wrote:
- Original Message -
From: Sathish mailto:sathisbioi...@gmail.com>
<mailto:sathisbioi...@gmail.com
<mailto:sathisbioi...@gmail.com>>>
>>>
>>And the only thing you should be doing as root are "make install"
>>and "make links" (if you want the latter). Otherwise you'll trash
>>your system before you know what you've done.
>>
>>Mark
>>
>
to fix this problem and luck is not working.
It should, if the "source" command worked.
Mark
On Wed, Oct 13, 2010 at 12:57 PM, Mark Abraham
mailto:mark.abra...@anu.edu.au>> wrote:
- Original Message -
From: Sathish mailto:sathisbio
uld be doing as root are "make install" and "make
> links" (if you want the latter). Otherwise you'll trash your system before
> you know what you've done.
>
> Mark
>
>
> kindly help me to fix this problem and luck is not working.
>
> It
problem and luck is not working.
It should, if the "source" command worked.
Mark
On Wed, Oct 13, 2010 at 12:57 PM, Mark Abraham
mailto:mark.abra...@anu.edu.au>> wrote:
- Original Message -----
From: Sathish mailto:sathisbioi...@gmail.com>>
Date:
't.
kindly help me to fix this problem and luck is not working.
It should, if the "source" command worked.
Mark
On Wed, Oct 13, 2010 at 12:57 PM, Mark Abraham
mailto:mark.abra...@anu.edu.au>> wrote:
- Original Message -
From: Sathish mailto:sathisb
Sathish
> Date: Wednesday, October 13, 2010 14:31
> Subject: [gmx-users] Gromacs installation problem @ RHEL5.5 server
> To: gmx-users@gromacs.org
>
> > Dear all,
> > I have compiled and installed gromacs 4.5.1 on RHEL5.5 server. I have
> also installed openmpi-1.2.8, fftw
- Original Message -
From: Sathish
Date: Wednesday, October 13, 2010 14:31
Subject: [gmx-users] Gromacs installation problem @ RHEL5.5 server
To: gmx-users@gromacs.org
> Dear all,
> I have compiled and installed gromacs 4.5.1 on RHEL5.5 server. I have also
> installed open
Dear all,
I have compiled and installed gromacs 4.5.1 on RHEL5.5 server. I have also
installed openmpi-1.2.8, fftw-3.2.2 and gsl-1.11. After gromacs 4.5.1
installation did make tests and make links. Finally got message "GROMACS is
installed under /root/software" and "binary executable installed
/u
Gu, Xiang wrote:
Dear Justin,
(1) sorry, my ignorance; threads was enabled when installing FFTW
instead of Gromacs, I should have said "configured with --enable-float
and --enable-mpi" (and actually this is what I did).
(2) I think I used OpenMPI.
The use of "think" does not inspire con
Dear Justin,
(1) sorry, my ignorance; threads was enabled when installing FFTW
instead of Gromacs, I should have said "configured with --enable-float
and --enable-mpi" (and actually this is what I did).
(2) I think I used OpenMPI.
(3) Thank you. Is there anyway to fix the grompp?
Xiang
Jus
Gu, Xiang wrote:
Hi, all,
I'm trying to install a parallel version of gromacs-4.0.7 under my own
account (on our campus supercomputing center, configured with
--enable-threads, --enable-float, --enable-mpi, and prefixed with
specified directory), because I need to develop some new extension
Hi, all,
I'm trying to install a parallel version of gromacs-4.0.7 under my own
account (on our campus supercomputing center, configured with
--enable-threads, --enable-float, --enable-mpi, and prefixed with
specified directory), because I need to develop some new extensions for
our research
- Original Message -
From: Sanku M
Date: Monday, May 31, 2010 13:00
Subject: [gmx-users] gromacs installation problem in ibm powerpc system
To: gmx-users@gromacs.org
> Hi,> I am having a problem in a cluster which is IBM PowerPC 970MPs and
> running SUSE linux and it has
Hi,
I am having a problem in a cluster which is IBM PowerPC 970MPs and running
SUSE linux and it has IBM XL C & Fortran compliers ( xlf, xlc ).
I was trying to install gromacs 4 there using open-mpi which is already
installed using ibm compilers.
Here is my configure command:
./configure --p
maryam zargarzadeh wrote:
I would like to know if I can install gromax on vista and the procedure.
Start by searching the GROMACS webpage.
Mark
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromac
I would like to know if I can install gromax on vista and the
procedure.
Thanks & Regards,
Maryam
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the
ram bio wrote:
Dear Gromacs Users,
About Gromacs installation on the cluster, we compiled it on both the
login node and the computing nodes. I'd like to know which gromacs
programs can be run on the login node without disturbing all other
users and which ones must be run on the computing nodes (
Dear Gromacs Users,
About Gromacs installation on the cluster, we compiled it on both the
login node and the computing nodes. I'd like to know which gromacs
programs can be run on the login node without disturbing all other
users and which ones must be run on the computing nodes (e.g. the MD
progr
George Tsigaridas wrote:
Hi people
Do you have any suggestions on what options to use in the configure
command when installing GROMACS for parallel run? Is it possible to
change these options at a later time?
Besides --enable-mpi? If you want any specifics for your particular system,
Hi people
Do you have any suggestions on what options to use in the configure command
when installing GROMACS for parallel run? Is it possible to change these
options at a later time?
Thank you in advance
George___
gmx-users mailing listgmx-users
Nicholas Geraedts wrote:
Jussi - I tried installing the packages from the EPEL repo. I removed
the old LAM installation so there's no remnants of it, but now I can't
find mpirun anywhere. It's not listed in the path, nor can I find it in
any of the "usual" installation locations. Any thoughts?
On Tue, 2008-11-18 at 14:02 -0800, Nicholas Geraedts wrote:
> Jussi - I tried installing the packages from the EPEL repo. I removed
> the old LAM installation so there's no remnants of it, but now I can't
> find mpirun anywhere. It's not listed in the path, nor can I find it
> in any of the "usual"
Jussi - I tried installing the packages from the EPEL repo. I removed the
old LAM installation so there's no remnants of it, but now I can't find
mpirun anywhere. It's not listed in the path, nor can I find it in any of
the "usual" installation locations. Any thoughts? gromacs and gromacs-mpi
insta
On Wed, 2008-11-19 at 01:46 +1100, Mark Abraham wrote:
> > Jussi - I'm trying to compile the packages myself since the pre-made
> > RPM's don't seem to install the libraries needed. Furthermore, the LAM
> > RPM would constantly complain about not being able to find gcc-g77 - a
> > package found
Nicholas Geraedts wrote:
Mark - I've followed the instructions on the wiki. The last step says to
email the mailing list, as I have done. I'm not sure about your comment
for not needing a complete make if we're looking for MPI. There are
situations where the program will be used in single-proce
On Tue, 2008-11-18 at 02:13 -0800, Nicholas Geraedts wrote:
> Mark - I've followed the instructions on the wiki. The last step says
> to email the mailing list, as I have done. I'm not sure about your
> comment for not needing a complete make if we're looking for MPI.
> There are situations where t
Mark - I've followed the instructions on the wiki. The last step says to
email the mailing list, as I have done. I'm not sure about your comment for
not needing a complete make if we're looking for MPI. There are situations
where the program will be used in single-processor mode, as well as MPI. I'
On Tue, 2008-11-18 at 09:39 +0100, Antoine Migeon wrote:
> Hello,
>
> I have many problem for install Gromacs in Centos 5.2, without MPI for
> the moment.
>
> I tried you solution, but the package contain only binary prefixed by
> "g_", and the test set doesn't find grompp.
> (after source /usr/b
Hello,
I have many problem for install Gromacs in Centos 5.2, without MPI for
the moment.
I tried you solution, but the package contain only binary prefixed by
"g_", and the test set doesn't find grompp.
(after source /usr/bin/GMXRC)
What the problem ?
Antoine Migeon
Université de Bourgogn
On Mon, 2008-11-17 at 16:59 -0800, Nicholas Geraedts wrote:
> I'm trying to get Gromacs installed on our systems, but I've been
> running into one error after another. We are running CentOS5 x86-64
> with all the latest updates.
>
>
> I've got the following packages downloaded
> lam-7.1.4
> fftw-
Nicholas Geraedts wrote:
I'm trying to get Gromacs installed on our systems, but I've been
running into one error after another. We are running CentOS5 x86-64 with
all the latest updates.
I've got the following packages downloaded
lam-7.1.4
fftw-3.2
gsl-1.11
gromacs-4.0
I installed them in th
I'm trying to get Gromacs installed on our systems, but I've been running
into one error after another. We are running CentOS5 x86-64 with all the
latest updates.
I've got the following packages downloaded
lam-7.1.4
fftw-3.2
gsl-1.11
gromacs-4.0
I installed them in the following order with the fo
dear Users,
I am trying to install gromacs on RED HAT 4.I am using rpm files for
installation purpose
but I am getting these errors
[EMAIL PROTECTED] GROMACS]# rpm -ivh gromacs-3.3.2-1.i386.rpm
error: Failed dependencies:
libc.so.6(GLIBC_2.4) is needed by gromacs-3.3.2-1.i386
rtld(G
I think I saw this before... check if openmotif contains this library
and install it or just try.
./configure --without-x --enable-mpi
Cheers,
Diego Enry.
On Jan 18, 2008 6:45 AM, Andreas Kukol <[EMAIL PROTECTED]> wrote:
> On SuseLinux 10.3 the command ./configure --enable-mpi works fine but mak
Hi Andreas,
try
./configure --enable-mpi --without-x
Carsten
Am 18.01.2008 um 09:45 schrieb Andreas Kukol:
On SuseLinux 10.3 the command ./configure --enable-mpi works fine
but make terminates at this point. Using the option --disable-
shared did not change anything.
I would be grateful
On SuseLinux 10.3 the command ./configure --enable-mpi works fine but make
terminates at this point. Using the option --disable-shared did not change anything.
I would be grateful for any help.
Many thanks
Andreas
Output of make:
mv -f .deps/nb_free_energy.Tpo .deps/nb_free_energy.Plo
/bi
Fiona Reid wrote:
Dear Anupam,
I also obtained a similar error to you when trying to install GROMACS on
Blue Gene. I posted a message to the list on Monday but have since
found a solution.
`/home/phd/04/mbuanjha/soft/gromacs-3.3.2/src/gmxlib/nonbonded/nb_kernel'
rm -f kernel-stamp
./mknb -
Dear Anupam,
I also obtained a similar error to you when trying to install GROMACS
on Blue Gene. I posted a message to the list on Monday but have since
found a solution.
`/home/phd/04/mbuanjha/soft/gromacs-3.3.2/src/gmxlib/nonbonded/nb_kernel'
rm -f kernel-stamp
./mknb -software_invsqrt
>>
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