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
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