562. Pulling in glibc >=2.14 from testing to stable: apt-pinning

Mixing releases is dangerous and can lead to broken systems.

Having said that, increasingly a lot of programs seem to rely on glibc >=2.14, and wheezy (current stable) only has 2.13.

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Apt-pinning:

Edit the following files:
/etc/apt/sources.list

deb http://ftp.iinet.net.au/debian/debian wheezy main contrib non-free
deb http://ftp.iinet.net.au/debian/debian wheezy-backports main
deb http://ftp.iinet.net.au/debian/debian jessie main contrib non-free 

/etc/apt/preferences

Package: *
Pin: release a=testing
Pin-Priority: 10

Package: *
Pin: release a=stable
Pin-Priority: 900

Then run

sudo apt-get update

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Installation

Installing glibc >=2.13 from testing

sudo apt-get install -t testing libc6-dev

Every package you install takes you closer to trouble...

561. b3pw91 in nwchem and g09

UPDATE: there was an error in the earlier version where I gave the wrong energy for the b3pw91 functional in nwchem. In the old version the energy I provided was very close to that of acm in nwchem rather than b3pw91 in g09.

Note that for a large molecule with a medium sized basis set (101 atoms, ca 1100 functions,  ca 2200 primitives) the energy difference between b3pw91 in g09 and b3pw91 in nwchem as defined below is 0.0124 Hartree, which is pretty big (7.8 kcal/mol), although in absolute terms it's quite small (nwchem: -6187.741840960054 Hartree. g09: -6187.75427966 Hartree).

The difference is a lot smaller for the small molecule in the example below.

Original post:
According to http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id721/Are_these_definitions_correct_fo....html b3pw91 (as defined in Gaussian 09) and acm (as defined in nwchem) are identical.

Looking at the energies I've been getting, that's not true when it comes to G09 and NWCHEM.

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That acm and b3pw91 are the same should be reasonable -- b3 indicates that it's Becke's 3-parameter hybrid exchange correlation functional model, which is also known as the Adiabatic Connection Method (ACM).

For historical reasons, g98 implemented the ACM as B3LYP, by using LYP instead of PW91, and using VWN_1_RPA and a few other tricks -- see section 2 in http://verahill.blogspot.com.au/2013/06/446-b3lyp-and-wah-confusion.html

Then it would stand to reason that B3PW91 would be the 'canonical' version of Becke's 3-parameter functional.

Looking at http://www.nwchem-sw.org/index.php/Release62:Density_Functional_Theory_for_Molecules acm is defined as

xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 1 Perdew91 0.81

(there are several versions of VWN -- I know it's vwn_5 from the output)

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Either way, using acm in a single energy calculation (no optimisation) in nwchem on a water molecule with 6-31+G* (acm/6-31+G*) gives

-76.358375905073 Hartree

G09 using B3PW91/6-31+G* (manually defined basis set so we're using the same form in both nwchem and g09) gives

 -76.3557851653 Hartree

nwchem using

xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 1 Perdew91 0.81

gives

-76.358375905072 Hartree

and nwchem using

XC HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 perdew91 0.81 pw91lda 1.00

obtained from http://myweb.liu.edu/~nmatsuna/gamess/refs/howto.dft.html,gives

-76.355784373093 Hartree

This last definition is thus equivalent to b3pw91 in g09.

The gaussian manual is less than helpful. In fact it is quite misleading:

"These functionals have the form devised by Becke in 1993 [Becke93a]:
A*E_X^Slater+(1-A)*E_X^HF+B*ΔE_X^Becke+E_C^VWN+C*ΔE_C^non-local
[..] B3LYP uses the non-local correlation provided by the LYP expression, and VWN functional III for local correlation (not functional V). [..]B3P86 specifies the same functional with the non-local correlation provided by Perdew 86, and B3PW91 specifies this functional with the non-local correlation provided by Perdew/Wang 91.

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Addendum:
While I think B3PW91 should be the same as ACM in nwchem (note that nwchem does not have b3pw91 as a keyword), I decided to have a look at how different packages define b3pw91.

nwchem -- doesn't exist. Manual.

g09 (this post) -- xc HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 perdew91 0.81 pw91lda 1.00

gamess US (here) -- xc HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 perdew91 0.81 pw91lda 1.00

PQS (page 52, manual) Paraphrased:
"B3PW91 -- hybrid 3-parameter HF-DFT functional comprising combination of Slater local exchange, Becke nonlocal exchange, VWN 5 local correlation and PW91 nonlocal correlation together with a portion (20%) of the exact Hartree-Fock exchange (original 3-parameter hybrid recommended by Becke)". That to me sounds like ACM.

Turbomol -- not available. Manual.

Orca -- "B3PW The three-parameter hybrid version of PW91". Not informative.

molpro -- doesn't exist. manual

Dalton -- (page 285, manual).

"B3PW91 3-parameter Becke-PW91 functional, with PW91 correlation functional. Note that PW91c includes PW92c local correlation, thus only excess PW92c local correlation is required (coe cient of 0.19).
Combine HF=0.2 Slater=0.8 Becke=0.72 PW91c=0.81 PW92c=0.19"

So the local correlation is 1*PW92c= 0.81 PW91c + 0.19 PW92c. This is, I presume, is quite different from VWN.

Q-Chem -- "B3PW91 (B3 Exchange + PW91 correlation)". Not explicit enough for me.

560. Globus and XSEDE/Stampede on linux

I'm currently applying for extra computing resources via XSEDE through my US collaborators.

While joining XSEDE was as easy as signing up to any other website, and the system with a Campus Champion works really well, transferring files to and from your desktop and the compute resource (here stampede.tacc) is a bit trickier.

As an XSEDE user you can't transfer files directly to the compute resource via sftp.

I first tried the XSEDEFileManager.jar XUP application, and while it connected fine to stampede, it wouldn't allow the transfer of any files. Maybe it has to do with me using openjdk, maybe not.

I then tried the browser version of XUP, but it wouldn't even allow me to connect to a compute resource.

I then tried Globus Online, which is a service for transferring large data files which is managed by the University of Chicago.

1.The first step is to sign up for Globus Online. You'll get a confirmation email, click a link and you're up and running.

2. Follow this: https://support.globus.org/entries/23881557-Globus-Connect-Personal-for-Linux.
Install the desktop client so that you can set up your desktop as an endpoint. That involves several steps:

A. make sure you have tcl/tk installed. On Debian

sudo apt-get install tk tcl tcllib

B. make sure that you have ssh keys

ls ~/.ssh/id*

There should be a file/files called id_rsa and/or id_dsa as well as the same files with .pub endings.

If you don't, then generate ssh keys using
ssh-keygen

C. Log on to globus online and go to manage endpoints, click on "add Globus Connect Personal".

Enter a name for the system, e.g. Beryllium

A setup key will be generated -- you'll need this to set up the desktop client.

Click on the Linux link to download the linux client (globusconnect-latest.tgz)

D. In e.g. your ~/Downloads, do

tar xvf globusconnect-latest.tgz
cd globusconnectpersonal-2.0.2/
sudo mv globusconnectpersonal-2.0.2 /usr/local/bin
/usr/local/bin/globusconnectpersonal-2.0.2/globusconnectpersonal

Enter the code. You can then reload the end point manager window and the status should be changed to ready.

3. Next you'll go to 'Transfer Files' on the Globus Online website. Pick the right endpoints and transfer away!