DreamCatcher wrote:
Hello guys,
Me again.After a reinstallation with a root previlege the
compile problem with MPI is solved now. But I am still confused about
the difference with or without MPI in a dual-core system.Can anybody
spark me?
MPI allows the two processors to communicate with one another. Without MPI
(serial installation), you can only use one of your two processors. With MPI
(parallel installation), you can use both to speed up your calculations.
-Justin
celeste
2010-3-29
On Mon, Mar 29, 2010 at 7:24 AM, DreamCatcher
<[email protected] <mailto:[email protected]>> wrote:
Hello gmx-users,
I am trying to install a MPI version of Gromacs that I come
across some problems as follows:
[cele...@celeste gromacs-4.0.7]$ sudo ./configure
--prefix=/home/programmes/gromacs --disable-float --enable-mpi
checking build system type... i686-pc-linux-gnu
checking host system type... i686-pc-linux-gnu
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking how to create a ustar tar archive... gnutar
checking for cc... cc
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
checking for style of include used by make... GNU
checking dependency style of cc... gcc3
checking dependency style of cc... gcc3
checking for mpxlc... no
checking for mpicc... no
checking for mpcc... no
checking for hcc... no
checking whether the MPI cc command works... configure: error:
Cannot compile and link MPI code with cc
I have installed MPICH2 in my PC and export the PATH where
the mpicc is.Yet,as a matter of fact,the prompts above indicates
that there isn't an mpicc in my PC.Could anybody tell me what the
hell the problem is. How can I fix it?
Another question, I am use a PC with dual-CPU, is it neccissary
to install an MPI version? Will the difference between a gmx with or
without a MPI in such a system be big enough to save our CPU time
when implement a molecular dynamics? My system may contains about
10000 or more atoms.
Thanks in advance.
celeste
2010-03-29
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
