Installing Ecce
Just Got Here
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
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
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://nwchemgit.github.io/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
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://nwchemgit.github.io/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.


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