Dear Nick, Thanks for your effort. The modification is indeed much simpler.
With best regards. Guangping 2013-10-29 发件人：Nick Papior Andersen <[email protected]> 发送时间：2013-10-29 22:08 主题：Re: [SIESTA-L] About the I/O of new transiesta and tbtrans 收件人："[email protected]"<[email protected]> 抄送： Yes, sorry, you should do exactly the same edit for both m_ts_options and m_tbt_options. I have attached a patch for you to apply (that is easier). Kind regards Nick 2013/10/29 zgp121 <[email protected]> Dear Nick, I think there are seveals to modified, 'm_ts_options.F90' and 'm_tbt_options.F90'. can I just let IOnode to check if the HSfiles exist? no, don't do that. (that requires more modifications) that is: the modification in 'm_tbt_options.F90' is for transiesta executables. No, m_tbt_options is only for tbtrans. call check_HSfile('Left',HSFileL,NUsedAtomsL,NUsedOrbsL) => if (IOnode) then call check_HSfile('Left',HSFileL,NUsedAtomsL,NUsedOrbsL) end if and call check_HSfile('Right',HSFileR,NUsedAtomsR,NUsedOrbsR)=> if (IOnode) then call check_HSfile('Right',HSFileR,NUsedAtomsR,NUsedOrbsR) end if inquire(file=TRIM(HSFile),exist=exist) if ( .not. exist ) then call die("Scattering region does not exist. & &Please create scattering region file '"//TRIM(HSFile)//"' first.") end if ====> if (IOnode) then inquire(file=TRIM(HSFile),exist=exist) if ( .not. exist ) then call die("Scattering region does not exist. & &Please create scattering region file '"//TRIM(HSFile)//"' first.") end if end if I can sucessfully compile the code after modification. And the test job is in queue. Best regards. Guangping 2013-10-29 发件人：Nick Papior Andersen <[email protected]> 发送时间：2013-10-29 21:14 主题：Re: [SIESTA-L] About the I/O of new transiesta and tbtrans 收件人："[email protected]"<[email protected]> 抄送： I believe that this small change will fix the problem (I haven't tested it). In m_ts_options at line 421 it says: inquire(file=TRIM(HSFile),exist=exist) Right after that line add the following: exist = exist .or. .not. IONode Then it should only check the file existence for the master-node. Kind regards Nick 2013/10/29 zgp121 <[email protected]> Dear Nick, Thanks for your reply. The batach job sctript only make a copy one the master node. So it is not simple to create an empty files on the other nodes. I will wait the bug fixed to run it parallelly on many nodes. At the moment I will run it only on one only, which should wait for a longer time in the queue. Withe best regards. Yours Guangping Zhang 2013-10-29 发件人：Nick Papior Andersen <[email protected]> 发送时间：2013-10-29 19:18 主题：Re: [SIESTA-L] About the I/O of new transiesta and tbtrans 收件人："[email protected]"<[email protected]> 抄送： This is a "bug" in the code. The code checks (for all nodes) whether a file corresponding to the electrode TSHS file exists and kiils the job if not. A simple work-around for the time being is to create an empty file. It is only the master node which does the reading/writing anyway. You should simply do a touch on the file on all nodes, no need to copy the entire TSHS file. Kind regards Nick 2013/10/29 zgp121 <[email protected]> Dear Transiesta and TBtrans users: I noticed that during the calculation of the Green's function for the leads, the I/O nodes are not only the master node in trunk-444. Becasue I want to parallel the executables on several nodes, also I want to improve the I/O performance, so I copy the files to the local storage of the master node. But the executable complains that there is no TSHS files. So I guess, the nodes other than the master node need to read the TSHS files. Is that true? If so, if I want use the local storage, I should do the parallel on one nodes. With best regards. Yours Guangping Zhang 2013-10-29
