Mod:Hunt Research Group/gv hpc

Launching on a Mac a Gaussview installed on a HPC

• XQuartz preferences to consider

fullscreen mode

- hides other Mac windows as XQuartz grabs focus, it's more like switching into a separate space

- to activate check fullscreen mode in the output tab of X11 Preferences window

window mode

- behaves more like a normal Mac app

- to activate, just uncheck fullscreen mode

• Make sure to launch a clean XQuartz

Stop any current XQuartz processes

killall Xquartz 2>/dev/null

Launch XQuartz

open -a XQuartz
sleep 2

• Check if you have a local display

It should show something like /private/tmp/com.apple.launchd...

echo "LOCAL DISPLAY: $DISPLAY"

• Login to a HPC via SSH trusted X11 forwarding

ssh -Y -C -o ForwardX11=yes -o ForwardX11Trusted=yes -o ControlMaster=no -o ControlPath=none username@hpc

• Check if a display is available

It should show something like localhost:xx.x

echo $DISPLAY

• Launch Gaussview

export USE_MESAGL=1
module load Gaussview/6.1
srun --pty --time 01:00:00 --partition=parallel --cpus-per-task=2 --mem=6gb --x11 gview

• If it fails

you can force the job to be launched on a specific node

srun --pty --time 01:00:00 --partition=parallel --cpus-per-task=2 --mem=6gb --x11 --nodelist=amd05n02 gview

or run gview inside an X11-enabled compute shell, exporting env inside the job

srun --time 05:00:00 --cpus-per-task=2 --mem=6gb --x11 --pty bash         
module load Gaussview/6.1 
echo "COMPUTE DISPLAY=$DISPLAY"  
export USE_MESAGL=1
export LIBGL_ALWAYS_INDIRECT=1
export LIBGL_DRI3_DISABLE=1
export QT_X11_NO_MITSHM=1
gview