NAMD

NAMD 2.12 (2016-12-22)

• /fs00/software/namd/2.12

例：输入文件为当前目录下的in.conf，申请48个核提交到e5v3ib队列

#BSUB -n 48
#BSUB -q e5v3ib

input=in.conf
#bindir=/fs00/software/namd/2.12/verbs/
bindir=/fs00/software/namd/2.12/ibverbs/

nodefile=nodelist
echo "group main" > $nodefile
for i in `echo $LSB_HOSTS`
do
	echo "host $i" >> $nodefile
done

${bindir}charmrun ++remote-shell ssh ++nodelist $nodefile +p$LSB_DJOB_NUMPROC ${bindir}namd2 $input