disvis.sh

#!/bin/sh
driver=$(nvidia-smi | awk '/Driver Version/ {print $6}')
echo hostname=$(hostname)
echo user=$(id)
export WDIR=`pwd`
echo udocker run disvis...
echo starttime=$(date)
git clone https://github.com/indigo-dc/udocker
cd udocker
image=/cvmfs/wenmr.egi.eu/BCBR/DisVis/disvis-nvdrv_$driver.tar
[ -f $image ] && ./udocker load -i $image
[ -f $image ] || ./udocker pull indigodatacloudapps/disvis:nvdrv_$driver
echo time after pull = $(date)
rnd=$RANDOM
./udocker create --name=disvis-$rnd indigodatacloudapps/disvis:nvdrv_$driver
echo time after udocker create = $(date)
mkdir $WDIR/out
./udocker run --hostenv --volume=$WDIR:/home disvis-$rnd disvis /home/O14250.pdb /home/Q9UT97.pdb /home/restraints.dat -g -a $1 -vs $2 -d /home/out
nvidia-smi --query-accounted-apps=timestamp,pid,gpu_serial,gpu_name,gpu_utilization,time --format=csv
echo time after udocker run = $(date)
./udocker rm disvis-$rnd
./udocker rmi indigodatacloudapps/disvis:nvdrv_$driver
cd $WDIR
tar zcvf results.tgz out/
echo endtime=$(date)