You are right. We can do parallel in transiesta part for single k point. Only in tbtrans we can not. I am sorry for my misunderstanding.
On Fri, Mar 12, 2010 at 9:41 AM, Guangping Zhang <[email protected]> wrote: > Hi, > At the page 97 of the siesta-3.0-beta manual,it indeed says :"The present > version of the code is only parallelized over k-points, so the number of > nodes should not be bigger than the number of k-points." > > I thought it was the character of the tool tbtrans! > But when I run transiesta setting Diag.ParallelOverK false,it always comes > the error : > ----------------- > Begin LEFT > unit cell: > 21.7981 0.0000 0.0000 > 0.0000 18.8777 0.0000 > 0.0000 0.0000 13.3485 > p1_28306: (5434.726562) net_recv failed for fd = 3 > p1_28306: p4_error: net_recv read, errno = : 104 > rm_l_1_28331: (5435.109375) net_send: could not write to fd=5, errno = 32 > bm_list_28301: (5436.523438) wakeup_slave: unable to interrupt slave 0 pid > 28300 > /home/zgp/software/mpich-1.2.7/bin/mpirun.ch_p4: line 243: 28300 > Segmentation fault > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2/transiesta -p4pg > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2/PI28194 -p4wd > /home/zgp/calcu/transiesta/saifen-saizuo/sr-2 > p2_28336: (5434.589844) net_recv failed for fd = 3 > p2_28336: p4_error: net_recv read, errno = : 104 > rm_l_2_28361: (5434.867188) net_send: could not write to fd=5, errno = 32 > ------------------ > Now as your revelation,I will try Diag.ParallelOverK true! > > Wish it good! > > REGARDS! > ------------------ > *BEST REGARDS!* > ** > *Guangping Zhang* > *-----------------------------------* > *Atom and Melecular Physics* > *Physics and Electronics College* > *Shandong Normal University* > *Shandong,Jinan,China* > *------------------------------------* > ------------------ Original ------------------ > *From: * "Yusia Rosee"<[email protected]>; > *Date: * Thu, Mar 11, 2010 10:17 PM > *To: * "Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta > "<[email protected]>; > *Subject: * [SIESTA-L] About parallel mode in Transiesta > > Hello, Dear transiesta users and developers, > I am very grateful that we can have access to Transiesta now. It provides > us a very good tool for transport calculations. > However, when I am reading the manual and doing some tests, I find that > the parallelization can be done only over K points and the number of > processors can not be larger than the number of K points. It means that for > a very big system with nanowire as the electrodes where I want to use only 1 > k point in the x and y direction, I can only do a serial calculation. It > will be very time consuming and definely a bad news. > In a usual Siesta calculation, the parallelization can be done either > over K points or over orbitals. Even if we can not parallelize over > orbitals, I think we should still be able to realize parallel over the > energy integration. Thus we can still use many processors to speed up the > calculations. How can we realize this (parallel energy integration), please? > Sincerely, > Yusia >
