Thanks for your answer;
so counting all these sizes (H,S, hpanel, spanel, spanelus...) is good way to estimate memory per one thread. Ad: "This guess indicates that you should be OK, but do your nodes really have 10Gb/core? That would be unusually large." Good point, there is some restriction, I think 2gb/core. Again, I have to check it with cluster admin. Best, Miro ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.ma...@gmail.com> Sent: 04 July 2023 18:17:15 To: A Mailing list for WIEN2k users Subject: Re: [Wien] xxmr2d:out of memory / estimate memory consumption If you look at the output you provided, each local copy of H and S is 3Gb. Adding another 3Gb for luck suggests that you would need about 360 Gb, assuming that you are only running on k-point with 36 cores. This guess indicates that you should be OK, but do your nodes really have 10Gb/core? That would be unusually large. Also, 36 cores is really small, a point that Peter made some time ago. 120-256. -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Jul 4, 2023, 10:02 Ilias, Miroslav <m.il...@gsi.de<mailto:m.il...@gsi.de>> wrote: Greetings, I have the big system of https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html . After fixing the proper openmpi compilation of wien2k I proceed further into the lapw1_mpi module. But here I got the error "xxmr2d:out of memory" for SBATCH parameters N=1, n=36 (that is 36 MPI threads), and --mem=450GB. Now I am looking for a method for estimating the total memory consumption, --mem. In the TsOOQg.output1_1 file I see some info about memory spending in MB...Would it be please possible to estimate the SBATCH memory need from this info ? MPI-parallel calculation using 36 processors Scalapack processors array (row,col): 6 6 Matrix size 84052 Optimum Blocksize for setup 124 Excess % 0.428D-01 Optimum Blocksize for diag 30 Excess % 0.143D-01 Base Blocksize 64 Diagonalization 32 allocate H 2997.6 MB dimensions 14016 14016 allocate S 2997.6 MB dimensions 14016 14016 allocate spanel 13.7 MB dimensions 14016 64 allocate hpanel 13.7 MB dimensions 14016 64 allocate spanelus 13.7 MB dimensions 14016 64 allocate slen 6.8 MB dimensions 14016 64 allocate x2 6.8 MB dimensions 14016 64 allocate legendre 89.0 MB dimensions 14016 13 64 allocate al,bl (row) 4.7 MB dimensions 14016 11 allocate al,bl (col) 0.0 MB dimensions 64 11 allocate YL 3.4 MB dimensions 15 14016 1 number of local orbitals, nlo (hamilt) 1401 allocate YL 20.5 MB dimensions 15 84052 1 allocate phsc 1.3 MB dimensions 84052 Time for al,bl (hamilt, cpu/wall) : 24.49 24.82 Time for legendre (hamilt, cpu/wall) : 5.19 5.21 And lapw1.error : ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue 04 Jul 2023 10:36:17 AM CEST ** check ERROR FILES! Error in LAPW1 Best, Miro _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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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