Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist. The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take?
Paul Fons > On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: > > Hi, > > init_hf_lapw executes run_kgenhf_lapw which creates the files > case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. > So, I don't understand why they are not present in your directory. > Are you sure that init_hf_lapw ran without problems? > > Beside this, I really think that you should forget about running hybrid > functionals for 96 atoms, in particular with this small number of > processors (unless you are willing to wait until retirement). > Depending on the system/properties that you are considering, > the use of a GGA functional maybe give results which are fairly reliable. > > F. Tran > > On Tue, 3 Mar 2015, Paul Fons wrote: > >> Hi All, >> I am trying to calculate the density of states of a small cluster of 96 >> atoms. I am using the hybrid mpi/k-point mode. The >> calculation ran to completion without problems for PBE. My .machines file >> is listed below. As the cluster is amorphous and >> roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the >> PBE0 hybrid functional. After using the >> init_hf_lapw script, I started the SCF loop. The calculation ran for >> several hours and then stopped. I have attached the STDOUT >> output below. I am using intel ifort (15) as well as the intel mpi >> environment. I do have a scratch directory set up on this >> same node. >> These calculations were run on a single 24 core machine. I have five of >> these machines connected by Infiband and would like to >> scale up the calculation to use several nodes if I can find and solve the >> hybrid problem as I am aware of the cost of the PBE0 >> calculations. >> Any advice? >> Best wishes, >> Paul Fons >> .machines >> lapw0:localhost:24 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> 1:localhost:2 >> granularity:1 >> extrafine:1 >> STDOUT >> LAPW0 END >> LAPW0 END >> cp: cannot stat `aCGT.kgen_fbz': No such file or directory >> cp: cannot stat `aCGT.klist_fbz': No such file or directory >> LAPW1 END >> mv: cannot stat `aCGT.vector': No such file or directory >> cp: cannot stat `aCGT.kgen_ibz': No such file or directory >> cp: cannot stat `aCGT.klist_ibz': No such file or directory >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> cp: cannot stat `aCGT.kgen_fbz': No such file or directory >> cp: cannot stat `aCGT.klist_fbz': No such file or directory >> mv: cannot stat `aCGT.vectorhf_old': No such file or directory >> forrtl: severe (24): end-of-file during read, unit 1001, file >> /usr/local/share/wien2k/Fons/aCGT/031 >> Image PC Routine Line Source >> >> lapw2c 0000000000648027 Unknown Unknown Unknown >> lapw2c 0000000000669FF3 Unknown Unknown Unknown >> lapw2c 0000000000482FEE outp_ 180 outp.f >> lapw2c 00000000004701EC l2main_ 2125 >> l2main_tmp_.F >> lapw2c 000000000047CEA5 MAIN__ 607 >> lapw2_tmp_.F >> lapw2c 000000000040407E Unknown Unknown Unknown >> libc.so.6 000000343F61ED5D Unknown Unknown Unknown >> lapw2c 0000000000403F89 Unknown Unknown Unknown >> > stop error > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Dr. Paul Fons Senior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute for Advanced Industrial Science & TechnologyMETI AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636fax. +81-298-61-2939 email: paul-f...@aist.go.jp <mailto:paul-f...@aist.go.jp> The following lines are in a Japanese font 〒305-8562 茨城県つくば市つくば中央東 1-1-1 産業技術総合研究所 ナノエレクトロニクス研究部門 相変化新規機能デバイス研究チーム 上級主任研究員 ポール・フォンス
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