User:Troels Emtekær Linnet

From relax wiki
Jump to navigation Jump to search

Troels Emtekær Linnet PhD student Copenhagen University SBiNLab

Tests

80px 80px

 

<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/cyspka.py" />

Test2

<include src="http://www.ietf.org/rfc/rfc1945" />

Test DPL imagecontainer=Screenshots

[[%PAGE%|thumb|185px|A random relax screenshot. See Screenshots.]]


SeriesTab

ls -v -d -1 */*.ft2 > allplanes.list

cd analysis_FT/int_corr_ft_method_all_awk/coMDD
seriesTab -in peaks.dat
seriesTab -in ../../peaks.dat -out allplanes_coMDD_ser.ser -list allplanes_coMDD.list

Test randomimagebycategor


Test

from math import pi
from lib import nmr
from lib.physical_constants import return_gyromagnetic_ratio


id = 'test'
H_frq = 900.0e6
B0_tesla =  H_frq / return_gyromagnetic_ratio(nucleus='1H') * 2.0 * pi
print "B0 in Tesla:", B0_tesla
isotope = '15N'

yOBS_N15_rad_s = return_gyromagnetic_ratio(nucleus=isotope) * B0_tesla
yOBS_N15_ppm = nmr.frequency_to_ppm_from_rad(frq=yOBS_N15_rad_s, B0=H_frq, isotope=isotope)

print yOBS_N15_ppm

# Convert hz
offset_hz = 2100.
offset_ppm = nmr.frequency_to_ppm(frq=offset_hz, B0=H_frq, isotope=isotope)
print offset_ppm


#yOBS_rad_s = return_gyromagnetic_ratio(nucleus=isotope) * B0_tesla
#print yOBS_rad_s
#yOBS_ppm = nmr.frequency_to_ppm_from_rad(frq=yOBS_rad_s, B0=H_frq, isotope=isotope)
#print yOBS_ppm


# Center carriage In ppm
yCAR_ppm = 118.078

Google Cloud Computing

This follows the same idea as from Run relax at cloud.sagemath.com

pricing

For this example of Google Cloud Computing, we wan't to have access to as many computer cores as possible

For the price calculation of:

  • 1 server
  • using Free: Debian, CentOS, ...
  • with a regular VM Class
  • Instance type of (HIGH CPU) n1-highcpu-32 (vCPUs: 32, RAM: 28.80 GB)
  • 0 SSD
  • Datacenter location Europe
  • Average days per month each server is running: 1 days, per month.

The monthly price was of November 2015, $32.26.

At November 2015, google give free trial of 300$. https://cloud.google.com/free-trial/

Note, there are some limitations: https://cloud.google.com/free-trial/#/faq

Start free trial

Please first see this video:

Go to: https://cloud.google.com/free-trial/ and click Start your free trial.

You need to sign up with a credit card. To prevent mis-abuse from robots and hackers.

Then go to: https://console.developers.google.com

  • You should already have a project called My First Project.
  • Create a new project in top right corner of the browser under the dropdown of My First Project.
  • Call the new project relax with App Engine location at europe-west

Create a Virtual Machine instance

  • Click then at Try Compute Engine or go to https://console.developers.google.com/compute
  • Click Create instance
  • Name: relax
  • Zone: Don't change this. As of Nov 2015, it seems that if you change this, you cannot select more than 2 vCPU's
  • Machine type: From the very bottom, create 8 vCPUs. 32 cores need an upgrade to you account, and the free trial only allows for 8 vCPU's.
  • Boot disk: 10 GB of Ubuntu 14.04 LTS
  • Zone: Now change this to: europe-west1-c
  • Let the rest be default and click Create.

Access Virtual Machine instance

Get relax and unpack

v=5.1.0

# Get relax
curl http://download.gna.org/relax/relax-$v.GNU-Linux.x86_64.tar.bz2 -o relax-$v.GNU-Linux.x86_64.tar.bz2

# Make home bin
mkdir -p $HOME/bin
tar xvjf relax-5.1.0.GNU-Linux.x86_64.tar.bz2
rm relax-5.1.0.GNU-Linux.x86_64.tar.bz2
ln -s $HOME/relax-5.1.0/relax $HOME/bin

# Add $HOME/bin to PATH
echo '' >> $HOME/.bashrc
echo 'export PATH=$PATH:$HOME/bin' >> $HOME/.bashrc
source $HOME/.bashrc

Solve depencies. See also Installation linux 

sudo apt-get -y install python-numpy

Then test relax 

relax -i

Then install other packages Solve depencies. See also Installation linux 

sudo apt-get -y install python-scipy python-matplotlib python-pip
sudo apt-get -y install openmpi-bin openmpi-doc libopenmpi-dev
sudo pip install mpi4py
sudo pip install epydoc

# Check installation
relax -i

Inspect server

Install these very good server packages Solve depencies. See alsp Installation linux 

sudo apt-get -y install htop

Then check server 

uptime
whoami
lscpu
htop -u `whoami`

Then check mpirun 

mpirun --version
mpirun --report-bindings -np 4 echo "hello world"
mpirun --np 8 relax --multi='mpi4py'

Install trunk of relax

Solve dependencies.

See alsp Installation linux 

sudo apt-get -y install subversion scons grace

Checkout relax and build.

svn co svn://svn.gna.org/svn/relax/trunk relax_trunk

# Build
cd relax_trunk
scons
 
# Link to executable
cd $HOME
mkdir -p $HOME/bin
ln -s $HOME/relax_trunk/relax $HOME/bin/relax_trunk
 
# See relax info
relax_trunk -i

install Minfx

See Minfx 

v=1.0.12

mkdir -p $HOME/Downloads
cd $HOME/Downloads
curl http://download.gna.org/minfx/minfx-$v.tar.gz -o minfx-$v.tar.gz
tar -xzf minfx-$v.tar.gz
cd minfx-$v
sudo pip install .
cd $HOME

# Test relax
relax_trunk -i

install Bmrblib

See Bmrblib 

v=1.0.4

mkdir -p $HOME/Downloads
cd $HOME/Downloads
curl http://download.gna.org/bmrblib/bmrblib-$v.tar.gz -o bmrblib-$v.tar.gz
tar -xzf bmrblib-$v.tar.gz
cd bmrblib-$v
sudo pip install .
cd $HOME

# Test relax
relax_trunk -i

Check installation of relax

relax_trunk --time -x
Retrieved from "http://wiki.nmr-relax.com/wiki/index.php?title=User:Troels_Emtekær_Linnet&oldid=6508"