Dear Anjana, tbtrans can only parallel over k-points. That is to say, the Nodes you used should be less than the k-points you used. Please refer to page 99 of the manual, there is some comment on this issue under the option "TS.TBT.Npoints" .
Best. Guangping 2011-07-28 Guangping Zhang 发件人: [email protected] 发送时间: 2011-07-28 03:33 主 题: [SIESTA-L] problem while executing with tbtrans 收件人: [email protected] Dear Siesta Users I am trying to execute the examples provided on this following link. http://www.mail-archive.com/[email protected]/msg01041.html I have a problem getting the output using the tbtrans. Whenever I execute it. a warning appear on the output file which is as follows. WARNING !!!! > >> Number of Nodes greater than number of k-Points !! > >> Some nodes will be innactive in k-point parallelization ! I use a pbs script to submit the job which is as follows #!/bin/bash #PBS -q workq #PBS -l nodes=1:ppn=4 #PBS -l walltime=72:00:00 #PBS -o output_TB #PBS -j oe #PBS -N siesta-Job cd /work/anjana/transiesta/IV for i in `seq -w 0.0 0.1 1.8` do cd $i export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'` mpirun -machinefile $PBS_NODEFILE -np $NPROCS /home/anjana/siesta-3.0-rc2/Util/TBTrans/tbtrans < INPUT.fdf > OUTPUT_tbt.fdf & # cd .. done what changes do I have to make to get the output... Anjana ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
