Setting up the office workstations

Adding new users

Connect (as root) to Victor and Fritz in turn, via:
```
ssh victor@victorslab.materials.ox.ac.uk
```
```
ssh fritz@fritzlab.materials.ox.ac.uk
```
and follow the instructions 2-5 for each.
Choose a new default password for the users, replacing [newpassword] below. Absolutely do not copy and paste the below command verbatim.
```
export DEFAULT=[newpassword]
```
Enter the Single Sign On's of the new users in a space separated list, like so (replacing [example123] with e.g. wolf9999):
```
export NEWUSERS=( [example123] [example456] [example789] )
```

Run the following command to create each user as sudo with the same default password as above:

for USER in ${NEWUSERS[*]}; do sudo useradd -m $USER; sudo usermod -aG sudo $USER; sudo usermod --password $(openssl passwd -1 $DEFAULT) $USER; sudo usermod -s /bin/bash $USER; done

This will prompt you to enter the root password for the victor and fritz accounts.

For clarity, this command is one-line of the following:

for USER in ${NEWUSERS[*]}
do
    # create the user and a home directory for them (-m)
    sudo useradd -m $USER
    
    # elevate the user to sudo
    sudo usermod -aG sudo $USER
    
    # set the user's password to $DEFAULT
    sudo usermod --password $(openssl passwd -1 $DEFAULT) $USER
    
    # set the user's login shell to bash
    sudo usermod -s /bin/bash username
done

Connect (as root) to Igor, via:
```
ssh igor@@igor-gpu.materials.ox.ac.uk
```

Set the same environment variables as before:

export DEFAULT=[newpassword]
export NEWUSERS=( [example123] [example456] [example789] )

Run the following command to create each user as an admin acount with the default password as above:

for USER in ${NEWUSERS[*]}; do export MAXID=$(dscl . -list /Users UniqueID | awk 'BEGIN { max = 500; } { if ($2 > max) max = $2; } END { print max + 1; }'); export NEWID=$((MAXID+1)); sudo dscl . -create /Users/$USER; sudo dscl . -create /Users/$USER UserShell /bin/bash; sudo dscl . -create /Users/$USER RealName "$USER"; sudo dscl . -create /Users/$USER UniqueID "$NEWID"; sudo dscl . -create /Users/$USER PrimaryGroupID 80; sudo dscl . -create /Users/$USER NFSHomeDirectory /Users/$USER; sudo dscl . -passwd /Users/$USER $DEFAULT; sudo dscl . -append /Groups/admin GroupMembership $USER; sudo mkdir /Users/$USER; done

This will prompt you to enter the root password for igor.

For clarity, this command is a one-line of the following (in a clearer order):

for USER in ${NEWUSERS[*]}
do
    # find a unique id for the new user
    export MAXID=$(dscl . -list /Users UniqueID | awk 'BEGIN { max = 500; } { if ($2 > max) max = $2; } END { print max + 1; }')
    export NEWID=$((MAXID+1))
    
    # create the new user
    sudo dscl . -create /Users/$USER
    sudo dscl . -create /Users/$USER UserShell /bin/bash
    sudo dscl . -create /Users/$USER RealName "$USER"
    sudo dscl . -create /Users/$USER UniqueID "$NEWID"
    
    # set the user's password to $DEFAULT
    sudo dscl . -passwd /Users/$USER $DEFAULT

    # give the user admin privileges
    sudo dscl . -create /Users/$USER PrimaryGroupID 80
    sudo dscl . -append /Groups/admin GroupMembership $USER
    
    # create the user's home directory (first cmd fails?)
    sudo dscl . -create /Users/$USER NFSHomeDirectory /Users/$USER 
    sudo mkdir /Users/$USER
done

Restart Igor via:
```
sudo shutdown -r now
```
Inform the new users of their default password, and instruct them to immediately SSH to their new accounts, and change their passwords via passwd.

Immediately!

Installing Mathematica

As of Oct 2020, this has already been completed for Fritz, Victor and Igor

Since the office workstations are connected to the materials network, they are all licensed to run Mathematica. The easiest method to install Mathematica is by using the machines physically, and downloading Mathematica like a desktop application.

When prompted for an Activation Key, select Other ways to activate then Connect to a network license server, and use server name:

ouit-mathlic.it.ox.ac.uk

This will install Mathematica both as a desktop application, and as a command-line utility and kernel, but will not yet be accessible by all user accounts. To make it accessible at the cmd-line to all users, run:

Victor and Fritz:

sudo mkdir /usr/share/Mathematica/Licensing
echo '!ouit-mathlic.it.ox.ac.uk' | sudo tee -a /usr/share/Mathematica/Licensing/mathpass

Igor:

sudo mkdir /Library/Mathematica/Licensing
echo '!ouit-mathlic.it.ox.ac.uk' | sudo tee -a /Library/Mathematica/Licensing/mathpass

Executing code asynch can be done via the wolframscript alias, which points to:

Victor:
```
/usr/bin/wolframscript
```
Fritz:
```
/usr/bin/wolframscript
```
Igor:
```
/usr/local/bin/wolframscript
```

The Mathematica kernel, needed for running remote kernels on the workstations, is located at:

Victor:

/home/Wolfram/Mathematica/11.3/SystemFiles/Kernel/Binaries/Linux-x86-64/WolframKernel

Fritz:

/usr/local/Wolfram/Mathematica/12.1/SystemFiles/Kernel/Binaries/Linux-x86-64/WolframKernel

Igor:

/Applications/Mathematica.app/Contents/MacOS/MathKernel

The kernel file location be found by, from within any Mathematica service (e.g. wolframscript, or in a notebook), by running:

First @ $CommandLine

Setting up compilers

It is helpful to prepare a C/C++ and CUDA compiling environment on the work-stations, needed for using QuESTlink as below. Repeat the below steps for Victor and Fritz (Linux) and Igor (MacOS).

Ensure GNUMake is installed, via make --version. If not, run:

Linux:
```
sudo apt-get install build-essential
```

MacOS using Homebrew:

sudo brew install make

If brew fails, obtain it with:

/usr/bin/ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"

Ensure a C++ compiler is installed via g++ --version. If not, run:
- Linux:
```
sudo apt install g++
```
  If this fails on Ubuntu, try first running
```
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
```
- MacOS:
```
brew install gcc
```
Install additional compiler tools:
- Linux:
```
sudo apt-get install uuid-dev
```
  If this fails, also try uuid, uuid-devel and libuuid-devel in place of uuid-dev
Ensure an NVDIA compiler is installed, via nvcc --version. If not, run:
- Linux:
```
sudo apt install nvidia-cuda-toolkit
```
- MacOS: follow the steps here.

Setting up QuESTlink

As of Oct 2020, this has already been completed for Fritz, Victor and Igor

It is helpful to pre-prepare multithreaded and GPU-accelerated QuESTlink executable on the workstations, for users to use from their remote kernels. This requires the compilers are setup as above.

Connect (as root) to Victor, Fritz and Igor in turn, via:

ssh victor@victorslab.materials.ox.ac.uk

ssh fritz@fritzlab.materials.ox.ac.uk

ssh igor@igor-gpu.materials.ox.ac.uk

and follow the proceeding instructions.

Clone the QuESTlink repository to /questlink/:

sudo git clone https://github.com/QTechTheory/QuESTlink.git /questlink

cd /questlink

Compile QuESTlink in serial, multithreaded and GPU-accelerated modes (as illustrated here):
- Fritz and Victor:
```
sudo make EXE=serial OS=LINUX COMPILER_TYPE=GNU MULTITHREADED=0
sudo make clean
```
```
sudo make EXE=multi OS=LINUX COMPILER_TYPE=GNU MULTITHREADED=1
sudo make clean
```
```
sudo make EXE=gpu OS=LINUX COMPILER_TYPE=GNU MULTITHREADED=0 GPUACCELERATED=1 GPU_COMPUTE_CAPABILITY=61
sudo make clean
```
  Note this final command assumed the workstation's GPU has a compute-capability of 6.1. For new workstations, check the compute-capability here and modify the value above.
  
  If these commands fail, try including COMPILER=g++-8 or another installed compiler
- Igor:
```
sudo make EXE=serial OS=MACOS COMPILER_TYPE=CLANG MULTITHREADED=0
sudo make clean
```
```
sudo make EXE=multi OS=MACOS COMPILER_TYPE=CLANG MULTITHREADED=1
sudo make clean
```
```
sudo make EXE=gpu COMPILER=clang-3.9 OS=MACOS COMPILER_TYPE=CLANG GPUACCELERATED=1 GPU_COMPUTE_CAPABILITY=61
sudo make clean
```
  Note in this final command, we assumed clang-3.9 was compatible with the installed nvcc version, and that the workstation's GPU has a compute-capability of 6.1. For new workstations, compiler compatibility here, and check the compute-capability here and modify the value above.
  
  If compilation fails in GPU mode, try manually removing -framework Foundation from /questlink/makefile.
Test the compilation by running each of the compiled commands, each type using ctrl C to escape the (successful) Create link prompt:
```
./serial 
```
```
./multi 
```
```
./gpu 
```
Copy and rename the module:
```
sudo cp Link/QuESTlink.m link.m
```

Mathematica sessions on the workstation (locally, or via a remote kernel) can use these QuESTlink environments via:

Import["/questlink/link.m"]
CreateLocalQuESTEnv["/questlink/serial"];

replacing serial with multi or gpu for multithreaded and GPU-accelerated modes respectively.

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Setting up the office workstations

Adding new users

Installing Mathematica

Setting up compilers

Setting up QuESTlink

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Setting up the office workstations

Adding new users

Installing Mathematica

Setting up compilers

Setting up QuESTlink