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[ESPResSo] Installation Question
From: |
Lorenzo Isella |
Subject: |
[ESPResSo] Installation Question |
Date: |
Sun, 30 Sep 2007 23:28:00 +0200 |
User-agent: |
Icedove 1.5.0.12 (X11/20070730) |
Dear All,
I have downloaded the espresso tar.gz file and installed Espresso, but I
am having some problems to run the tutorial.
I am running Debian testing on my box.
I unzipped the Espresso source, and from the newly created folder I
entered the command:
./configure CPPFLAGS=-I/usr/include/tcl8.4 --without-mpi
which produced a lot of output; here I report only the configuration
summary:
* Configuration summary *
****************************************************************
platform detected = Pentium_M-pc-linux
Compiler settings:
------------------
MPI = fake
compiler = gcc
linker = gcc
c compiler flags = -finline-limit=1000000 -fomit-frame-pointer
-funroll-loops -floop-optimize -ffast-math -Wall -Wno-unused-function
-O3 -malign-double -msse2 -mfpmath=sse -march=pentium-m -m32
c preprocessor flags = -I/usr/include/tcl8.4
linker flags =
libraries = -lfftw -ltcl8.4 -lrfftw -lfftw
using debug flags = no
using profiling flags = no
inline =
Libraries:
----------
Tcl version = tcl8.4
Tk version = none
FFTW version = 2
efence = no
Other settings:
---------------
using Espresso chooser = yes
local config header = myconfig.h
pdflatex = /usr/bin/pdflatex
doxygen = no
Then I ran the make command, which did not return any error message.
Finally, instead of make install, I used checkinstall (Debian tool to
create a Debian package which integrates better into the system), which
returned:
**********************************************************************
Done. The new package has been installed and saved to
/home/iselllo/internet-download/Espresso/espresso_2.3-1_i386.deb
You can remove it from your system anytime using:
dpkg -r espresso
**********************************************************************
So everything should be fine. In fact, I tried launching espresso from
the directory where I built everything:
$ ./Espresso
0: Script directory:
/home/iselllo/internet-download/Espresso/obj-Pentium_M-pc-linux/../scripts
*******************************************************
* *
* - Espresso - *
* ============ *
* A MPI Parallel Molecular Dynamics Program *
* *
* *
* (c) 2002-2006 *
* Max-Planck-Institute for Polymer Research *
* Mainz, Germany *
* *
*******************************************************
%
However, when I tried running the tutorial, this is what I got:
./Espresso samples/tutorial.tcl
0: Script directory:
/home/iselllo/internet-download/Espresso/obj-Pentium_M-pc-linux/../scripts
*******************************************************
* *
* - Espresso - *
* ============ *
* A MPI Parallel Molecular Dynamics Program *
* *
* *
* (c) 2002-2006 *
* Max-Planck-Institute for Polymer Research *
* Mainz, Germany *
* *
*******************************************************
=======================================================
= ESPResSo Tutorial =
= Learning ESPResSo in 10 steps =
=======================================================
ESPResSo: 2.0.2l, Last Change: April 17th, 2007
{ Compilation status { MPI fake } { FFTW2 } { ELECTROSTATICS } {
LENNARD_JONES } }
{ Debug status { MPI_CORE FORCE_CORE } }
Simulate PE Solution N=40 at density 0.001
Simulation box: 43.0886938006
43.0886938006 43.0886938006 43.0886938006
0.01
0.4
{ set nvt }
{ langevin 1.0 1.0 }
10 pos 38.4413797919 38.0387042236 18.3332119557 type 0 q 1.0 v 0.0 0.0
0.0 f 0.0 0.0 0.0 bond { {0 9} }
50 pos 32.9191376228 26.1971311794 5.78403040845 type 1 q -1.0 v 0.0 0.0
0.0 f 0.0 0.0 0.0
couldn't execute "vmd": no such file or directory
while executing
"exec vmd -e vmd_start.script &"
(procedure "prepare_vmd_connection" line 25)
invoked from within
"prepare_vmd_connection tutorial 3000"
invoked from within
"if { $vmd == "yes" } {
# This calls a small tcl script which starts the program #
# VMD and opens a socket connection between ESPResSo and #
# V..."
(file "samples/tutorial.tcl" line 203)
Should I change the value of that variable? Or did I do anything wrong
with my installation?
Actually, after the installation I see a newly created folder containing
the espresso binary, but nothing changes when I use that to call the
tutorial. Sorry for my newbie's question, but I am new to espresso and
molecular dynamics in general (actually I was suggested espresso after
posting on the gromacs list).
Many thanks
Lorenzo
- [ESPResSo] Installation Question,
Lorenzo Isella <=