Incorrect, tbtrans is parallel. Even the old version did run in parallel, but only across k-points, the new version is parallelized across energy-points.
Check the output of tbtrans to see if you really have enabled the parallel version. 2014-05-18 5:47 GMT+02:00 Mahmoud Hammouri <[email protected]>: > Tbtrans runs only on serial mode > > Sent from my iPhone > > On May 17, 2014, at 9:45 PM, "somayeh fotoohi" <[email protected]> > wrote: > > 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* > > -- Kind regards Nick
