Tbtrans runs only on serial mode Sent from my iPhone
On May 17, 2014, at 9:45 PM, "somayeh fotoohi" <[email protected]<mailto:[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]<mailto:[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
