Dear siesta users, I have compiled siesta-3.2-pl-4 in parallel on cluster, it works well.
For compiling tbtrans, I used the command *sh build_all.sh* in …/siesta-3.2-pl-4/Util direction, So the tbtrans was built. I run the program that has 51 Transport K-points. The problem is that the speed of calculation doesn’t increase in parallel mode compared to the serial mode. I submitted my job using the scripting files that include the below lines: [fotoohi@cluster 0]$ cat test-tbtrans.pbs #! /bin/sh #PBS -N tbtrans-example #PBS -j oe #PBS -l nodes=1:ppn=8 #PBS -M [email protected] #PBS -m abe source /opt/intel/bin/compilervars.sh intel64 module load openmpi-x86_64 mpd & cat $PBS_NODEFILE cd $PBS_O_WORKDIR echo job start in `date` mpiexec -np 8 /home/fotoohi/siesta-3.2-pl-4/Util/TBTrans/tbtrans <scat.fdf > scat.out.tbt echo job finish in `date` I want to know whether tbtrans support parallel runs or not!! Please help me. Thanks in advance. *Somayeh Fotoohi*
