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Had to fix spell errors in syntax.
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eta000 committed Jul 11, 2017
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2 changes: 1 addition & 1 deletion applications/chemistry/Gaussian/gaussianonstallo.rst
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Expand Up @@ -41,7 +41,7 @@ The %mem allocation of memory in the Gaussian input file means two things:
size – thus you should never ask for more than half of the physical memory on the nodes, unless they have swap space available - which you never should assume.
Basically, the general %mem limit will allways be half of the physical memory pool given in MB instead of GB - 16000MB instead of 16GB since this leaves a small part for the system.

For core-count, node-count and amounts of memory on Stallo, see :ref:_about_stallo
For core-count, node-count and amounts of memory on Stallo, see :ref: about_stallo_


Scalability and parallel performance of Gaussian on Stallo:
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4 changes: 2 additions & 2 deletions applications/chemistry/VASP/VASP.rst
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Expand Up @@ -44,7 +44,7 @@ VASP uses efficient matrix diagonalisation schemes and an efficient Pulay/Broyde

The interaction between ions and electrons is described by ultra-soft Vanderbilt pseudopotentials (US-PP) or by the projector-augmented wave (PAW) method. US-PP (and the PAW method) allow for a considerable reduction of the number of plane-waves per atom for transition metals and first row elements. Forces and the full stress tensor can be calculated with VASP and used to relax atoms into their instantaneous ground-state.

There are various type plug ins and added funktionality to VASP. On Stallo, we have added support for the Texas transition state tools (vTST)(http://theory.cm.utexas.edu/vtsttools/), the VASPsol(http://vaspsol.mse.ufl.edu) implicit solvation model made by Hennig and Mathew from University of Florida and the Bayesian Error Estimation Functionals (http://suncat.stanford.edu/about/facilities/software) from the SUNCAT center, Standford.
There are various type plug ins and added funktionality to VASP. On Stallo, we have added support for the Texas transition state tools (`vTST <http://theory.cm.utexas.edu/vtsttools/>`), the `VASPsol <http://vaspsol.mse.ufl.edu>` implicit solvation model made by Hennig and Mathew from University of Florida and the `Bayesian Error Estimation Functionals <http://suncat.stanford.edu/about/facilities/software>` from the SUNCAT center, Standford.

Online iformation from vendor:
-------------------------------
Expand All @@ -69,7 +69,7 @@ For more information on available versions, type:
$ module avail vasp
Experiencewise, VASP is a rather memory intensive code. Users are advised to read up on the general job script example(s) for SLURM and Stallo, and also how to specify memory in SLURM (the general SLURM manual - https://slurm.schedmd.com).
Experiencewise, VASP is a rather memory intensive code. Users are advised to read up on the general job script example(s) for SLURM and Stallo, and also how to specify memory in `SLURM <https://slurm.schedmd.com>`.


First time you run a VASP job on Stallo?
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16 changes: 4 additions & 12 deletions applications/chemistry/VASP/firsttime_vasp.rst
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Expand Up @@ -18,15 +18,11 @@ into your test job folder (which I assume you have created in advance).
VASP input example:
--------------------

Download the tarred job example folder:

.. only::builder_html
See: :download: `CeO2job-files <CeO2.tar.gz>`.
Download the tarred job example folder here :download: `CeO2job-files <CeO2.tar.gz>`.

move this file to your test job folder on Stallo and type

.. code-block::bash
.. code-block:: bash
tar -zxf CeO2.tar.gz
Expand All @@ -35,17 +31,13 @@ Then; download the job-script as seen here:
.. include:: job_vasp.sh
:literal:

Download it through this link:

.. only::builder_html
See: :download: `job_vasp.sh <job_vasp.sh>`.
Download it here :download: `job_vasp.sh <job_vasp.sh>`.


These files are also available on Stallo:
------------------------------------------

.. code-block::bash
.. code-block:: bash
module load VASP/5.4.1.plain-intel-2016a
cd <to whatever you call your test folder>
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8 changes: 4 additions & 4 deletions applications/chemistry/VASP/vasp_on_stallo.rst
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Expand Up @@ -14,7 +14,7 @@ Note that the VASP installation on Stallo mainly follows the standard syntax int

If you do

.. code-block::bash
.. code-block:: bash
module avail VASP
Expand Down Expand Up @@ -58,7 +58,7 @@ FPP settings for each binary:_

# vasp_std is compiled with the following additional FPP flag(s): -DNGZhalf

.. code-block::bash
.. code-block:: bash
ifeq ($(VERSION),std)
ifeq ($(DMPI),DMPI)
Expand All @@ -70,7 +70,7 @@ ifeq ($(VERSION),std)

# vasp_gam is compiled with the following additional FPP flag(s): -DNGZhalf -DwNGZhalf

.. code-block::bash
.. code-block:: bash
else ifeq ($(VERSION),gam)
ifeq ($(DMPI),DMPI)
Expand Down Expand Up @@ -101,7 +101,7 @@ else ifeq ($(VERSION),tbdyn)

# vasp_gam_tbdyn is compiled with the following additional FPP flag(s): -DNGZhalf -DwNGZhalf -Dtbdyn

.. code-block::bash
.. code-block:: bash
else ifeq ($(VERSION),gam_tbdyn)
ifeq ($(DMPI),DMPI)
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