From NWChem
Viewed 2907 times, With a total of 3 Posts
|
|
|
Just Got Here
Threads 3
Posts 4
|
|
| 7:32:23 AM PST - Fri, Feb 7th 2014 |
|
Hello!
My name is Cipy, i am new to ECCE software i have installed the ecce environment on my laptop sucesfully i copy down the ouput of isntallation:
"
ECCE installation succeeded.
!! You MUST perform the following steps in order to use ECCE !!
-- Unless only the user 'admiralciprian' will be running ECCE,
start the ECCE server as 'admiralciprian' with:
/home/admiralciprian/Desktop/ECCE/ecce-v7.0/server/ecce-admin/start_ecce_server
-- To register machines to run computational codes, please see
the installation and compute resource registration manuals
at http://ecce.pnl.gov/using/installguide.shtml
-- Before running ECCE each user must source an environment
setup script. For csh/tcsh users add this to ~/.cshrc:
if ( -e /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup ) then
source /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup
endif
For sh/bash users, add this to ~/.profile or ~/.bashrc:
if [ -e /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup.sh ]; then
. /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup.sh
fi
OK i am stuck here. I have no idea what i need to do next. If some is kind enough to explain and help do i need to register somewhere, i figured out that i need to start the server application as well.
All i want is to make it start on my laptop and run ecce+nwchem from my laptop and then move on my workstation
Laptop Configuration:
Intel Pentium T4400 Dual-Core 2.2 GHz
VGA Nvidia Geforce GT 320M 1GB VRAM
RAM 4GB
HDD 500GB
OS: UBUNTU LINUX 12.04 LTS (Long Time Support) 64-bit system it shows the full 4GB and 32GB so i asume this is 64 bit version
The Workstation configuration is:
AMD FX 8350 8 Core CPU
VGA AMD ATI HD 6670 2GB VRAM and 448threads
RAM 32 GB
HDD 1.5TB
OS: UBUNTU LINUX 12.04 LTS (Long Time Support)
I found the nwchem and ecce are more supperior than gaussian and it will really help me in my research for PHD
Thank You! in advance Cipy
|
|
|
|
|
|
Gets Around
Threads 14
Posts 111
|
|
| 3:28:05 PM PST - Fri, Feb 7th 2014 |
|
Cipy, you can follow the instructions that you're given and which you'll find on a second reading to actually be quite clear i.e. put
if ( -e /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup ) then
source /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup
endif
in your ~/.cshrc file and
if [ -e /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup.sh ]; then
. /home/admiralciprian/Desktop/ECCE/ecce-v7.0/apps/scripts/runtime_setup.sh
fi
in your ~/.bashrc file
If you log out and back in again the changes will take effect. You can also do
source ~/.bashrc in the shell if you're using bash, and
source ~/.cshrc if you're using (t)csh but let's ignore that to avoid confusion.
If you want to see more detailed instructions, you can have a look at http://verahill.blogspot.com -- there are a number of posts on how to compile/install and set up ECCE, e.g.
http://verahill.blogspot.com.au/2012/06/ecce-in-virtual-machine-step-by-step.html
http://verahill.blogspot.com.au/2013/08/487-version-70-of-ecce-out-now.html
[Disclaimer -- I maintain that blog]
|
|
|
|
|
|
Just Got Here
Threads 3
Posts 4
|
|
| 7:23:23 AM PST - Wed, Feb 26th 2014 |
|
Thank You!
|
It was very useful, it took me ages to catch the idea but i finnally managed to make it run. But i got another error regarding running jobs for nwchem using ecce
ERROR
>>> JOB STARTED AT Wed Feb 26 16:16:59 2014 <<<
================ input data ========================
------------------------------------------------------------------------
out of heap memory 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:out of heap memory:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, -1) - process 0
ECCE Log Information-----
Starting Job: Wed Feb 26 16:16:59 EET 2014
nwchem exit status = -1
Final exit status = -1
Completed Job: Wed Feb 26 16:17:00 EET 2014
My input file is like this
Title "OPTIMIZATION"
Start OPTIMIZATION
echo
charge 0
geometry autosym units angstrom
O -1.23900 1.28000 -1.34700
H -1.44700 1.51200 -0.417000
H -0.355000 1.68300 -1.47600
O -1.31300 -1.45400 -1.71700
H -0.571000 -1.74300 -1.14700
H -1.29100 -0.479000 -1.59700
end
ecce_print /home/admiralciprian/tmp/WaterSimulation/DFT_OPTIMIZATION/OPTIMIZATION/ecce.out
nwpw
simulation_cell
lattice_vectors
2.000000e+01 0.000000e+00 0.000000e+00
0.000000e+00 2.000000e+01 0.000000e+00
0.000000e+00 0.000000e+00 2.000000e+01
end
mult 1
np_dimensions -1 -1
tolerances 1e-7 1e-7
end
task pspw energy
task pspw freq
|
|
|
|
|
|
Gets Around
Threads 14
Posts 111
|
|
| 2:25:29 AM PST - Tue, Mar 4th 2014 |
|
That's unrelated to ECCE -- ecce is used to set up and submit jobs. Your error is related to settings specific to nwchem.
Have a look at the section on Memory at http://www.nwchem-sw.org/index.php/Top-level
You could also compile nwchem yourself and finish off by running getmem.nwchem, which is strongly recommended when running your own cluster so that you can use a suitable math library, or nwchem will be running very slow.
Either way, this question belongs to the nwchem section.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
