Thank you for your quick response. I believe that is the key to the problem. So with larger vector files, the lapw2 will run slower in my situation. That makes sense.
Peter Blaha <pbl...@theochem.tuwien.ac.at> 于2020年12月28日周一 下午4:38写道: > This points to a fileserver/network problem on your cluster. > > On a big cluster one usually has a home-directory on a fileserver drive, > which is mounted over a network (eg. NFS, HPFS,..) on all nodes. While > this is very convenient, it is on many systems also a huge bottleneck. > Either the fileserver breaks down due to too many simultaneously > requests or the network does not have sufficient band width. > > You probably have set the SCRATCH variable to your working directory > "./", which means that the large case.vector* files are stored in your > working directory, leading to the bad performance of lapw2. > > On most clusters there is a local scratch or tmp directory (files exist > only on this node) and when setting your SCRATCH variable to this, the > slow lapw2 should be gone. > > In addition, I see that also lapw1 gets only 90% of a core. I recommend > setting OMP_NUM_THREADS=2 and spanning only 4 k-parallel jobs in > parallel (I assume you have a node with 8 cores). > > > On 12/28/20 9:14 AM, Fan wrote: > > Dear wien2k users, > > > > I am trying to run wien2k on clusters, but I encountered a very strange > > issue that the performance of lapw2 is very inefficient. For example, > > > > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------- > > > lapw1 -dn -p (15:27:45) starting parallel lapw1 at Mon Dec > > 28 15:27:46 CST 2020 > > -> starting parallel LAPW1 jobs at Mon Dec 28 15:27:46 CST 2020 > > running LAPW1 in parallel mode (using .machines.help) > > 8 number_of_parallel_jobs > > f02n10(58) 178.212u 3.134s 3:15.91 92.57% 0+0k 0+0io 0pf+0w > > f02n10(58) 180.210u 3.011s 3:19.46 91.86% 0+0k 0+0io 0pf+0w > > f02n10(58) 183.239u 3.019s 3:22.73 91.87% 0+0k 0+0io 0pf+0w > > f02n10(57) 181.113u 2.884s 3:20.20 91.90% 0+0k 0+0io 0pf+0w > > f02n10(57) 178.433u 2.965s 3:18.85 91.22% 0+0k 0+0io 0pf+0w > > f02n10(57) 151.420u 2.756s 2:48.26 91.63% 0+0k 0+0io 0pf+0w > > f02n10(57) 183.799u 3.065s 3:22.58 92.24% 0+0k 0+0io 0pf+0w > > f02n10(57) 185.867u 3.109s 3:27.50 91.07% 0+0k 0+0io 0pf+0w > > Summary of lapw1para: > > f02n10 k=459 user=1422.29 wallclock=1575.49 > > 1.034u 1.698s 3:30.15 1.2% 0+0k 472+128io 2pf+0w > > > lapw2 -up -p (15:31:16) running LAPW2 in parallel mode > > f02n10 37.680u 1.597s 6:32.94 10.00% 0+0k 0+0io 0pf+0w > > f02n10 38.841u 1.682s 7:07.57 9.48% 0+0k 0+0io 0pf+0w > > f02n10 38.611u 1.727s 6:51.53 9.80% 0+0k 0+0io 0pf+0w > > f02n10 38.715u 1.728s 6:48.76 9.89% 0+0k 0+0io 0pf+0w > > f02n10 37.847u 1.639s 7:01.08 9.38% 0+0k 0+0io 0pf+0w > > f02n10 38.170u 1.709s 6:45.01 9.85% 0+0k 0+0io 0pf+0w > > f02n10 39.261u 1.727s 7:01.11 9.73% 0+0k 0+0io 0pf+0w > > f02n10 39.772u 1.765s 7:04.40 9.79% 0+0k 0+0io 0pf+0w > > > > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------- > > As you can see the cpu utilizations are much lower than that of lapw1, > > which made lawp2 more time-consuming than lapw1. MPI parallelization > > performed even worse. > > > > More strangely, it seems to be case-dependent. For TiC and some other > > systems, it works fine. I also tried other nodes, the problem still > > persists, however in my local workstation everything went well. > > > > The version of wien2k is 19.2 compiled with intel icc and ifort without > > any errors. MPI, FFTW, and ELPA are all available. > > > > Any suggestion will be appreciated. > > > > Fan > > > > > > > > > > > > _______________________________________________ > > 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 > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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 >
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