From ding.y1ding at gmail.com Fri Jan 11 16:41:51 2008 From: ding.y1ding at gmail.com (ding yi) Date: Fri, 11 Jan 2008 23:41:51 +0800 Subject: [Wannier] join Message-ID: 3x Dingyi -------------- next part -------------- An HTML attachment was scrubbed... URL: From r95222066 at ntu.edu.tw Tue Jan 22 04:05:11 2008 From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw) Date: Tue, 22 Jan 2008 11:05:11 +0800 Subject: [Wannier] Can I submit job parallely? Message-ID: <20080122110511.uf3yhn7y4g800888@wmail1.cc.ntu.edu.tw> All Dear Wannier90 user, I counter a problem about when I calculate PWscf for scf and nscf calculation,I used parallel calculation.It generated as the same number wavefuction as the number of nodes .But when I want to calculated about "pw2wannier90.x "step ,the ouput data show -------------------------------------------------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 15) - All guiding functions are given Reading data about k-point neighbours All neighbours are found Opening pp-files --------------- *** Compute A --------------- AMN iknum = 64 1 IOS = ** %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 10 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... p0_32697: p4_error: : 0 ----------------------------------------------------------- My system has 22 atoms.If I only use one node to calculate all step , I think it may be slowly.Can I has other method to deal with this problem ? Thanks for my sincerely Bing-Hong Chen Taiwan University ,Taiwan From jry20 at cam.ac.uk Tue Jan 22 13:05:29 2008 From: jry20 at cam.ac.uk (Jonathan Yates) Date: Tue, 22 Jan 2008 12:05:29 +0000 (GMT) Subject: [Wannier] Can I submit job parallely? In-Reply-To: <20080122110511.uf3yhn7y4g800888@wmail1.cc.ntu.edu.tw> References: <20080122110511.uf3yhn7y4g800888@wmail1.cc.ntu.edu.tw> Message-ID: On Tue, 22 Jan 2008, r95222066 at ntu.edu.tw wrote: > All Dear Wannier90 user, > I counter a problem about when I calculate PWscf for scf > and nscf calculation,I used parallel calculation.It generated as the > same number wavefuction as the number of nodes .But when I want to > calculated about "pw2wannier90.x "step ,the ouput data show > -------------------------------------------------------- > My system has 22 atoms.If I only use one node to calculate all step > , I think it may be slowly.Can I has other method to deal with this > problem ? Bing-Hong, pw2wannier90 can be run correctly in parallel. I suggest using pwscf 3.2.3 and the version of pw2wannier90.f90 available on the wannier.org website. One important constraint is that pw2wannier90 will not work when kpoints are distributed (ie using npools). You can only use R+G vector distribution. If you want to use npools for the scf and nscf runs, or you want to run pw2wannier90 on a different number of nodes, you can use the wf_collect parameter in the control namelist (see the pwscf documentation). This will cause a single wavefunction file to be written. There wasn't enough information in your email to exactly diagnose your problem - it is related to reading in the wavefunctions, so it could be that you had used npool>1? If you still encounter problems you need to show us your pwscf input files, and the commands you execute (eg if you run in a batch queue, your job submission script). Yours Jonathan -- Dr Jonathan Yates | Theory of Condensed Matter Group Corpus Christi College | Cavendish Laboratory Cambridge, CB2 1RH, UK | Cambridge, CB3 OHE, UK email jry20 at cam.ac.uk | Tel +44 (0)1223 337461