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306 lines
25 KiB
306 lines
25 KiB
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Allocation summary at 2024/10/22 14:39:55.655 +02:00
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Present memory all nodes : 2195.147776 MB
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Added peak mem all nodes : 48857.106100 MB
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Min peak memory in a node: 702.282448 MB
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Max peak memory in a node: 1211.265948 MB
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Maximum peak of memory occurred in node: 29
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Present memory allocation: 42.005748 MB
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Maximum memory allocation: 1211.265948 MB
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Occurred after allocating: moreMeshSubs@distr%indexp
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In routine: -
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Allocated array sizes (in MByte):
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Name Present Maximum At peak %
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Geometry@isa Geometry for step: 0.000000 0.000064 0.000032 0.00
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Geometry@xa Geometry for step: 0 0.000000 0.000192 0.000000 0.00
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Geometry@xa Geometry for step: 1 0.000000 0.000384 0.000192 0.00
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Geometry@xa Geometry for step: 2 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 3 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 4 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 5 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 6 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 7 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 8 0.000000 0.000384 0.000000 0.00
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Geometry@xa Geometry for step: 9 0.000000 0.000384 0.000000 0.00
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InitAtomMesh@dxa 0.009408 0.009408 0.009408 0.00
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MATEL@CFFR 0.000000 0.000088 0.000048 0.00
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MATEL@DYDR 0.000000 0.000864 0.000864 0.00
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MATEL@F 0.000000 1.886000 1.033200 0.09
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MATEL@FFR 0.000000 9.184000 5.018400 0.41
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MATEL@FFY 0.000000 0.072480 0.039552 0.00
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MATEL@IFFR 0.000000 0.000044 0.000024 0.00
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MATEL@ILM 0.000000 0.000920 0.000504 0.00
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MATEL@ILMFF 0.000000 0.036240 0.019776 0.00
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MATEL@INDF 0.000000 0.001440 0.001104 0.00
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MATEL@INDFF 0.000000 0.320304 0.190512 0.02
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MATEL@INDFFR 0.000000 0.036240 0.019776 0.00
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MATEL@INDFFY 0.000000 0.014028 0.007652 0.00
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MATEL@NLM 0.000000 0.001440 0.001104 0.00
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MATEL@Y 0.000000 0.000288 0.000288 0.00
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PhiOnMesh@endpht 0.000000 1.446988 1.446988 0.12
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PhiOnMesh@listp2 0.000000 7.527960 7.487700 0.62
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PhiOnMesh@lstpht 0.000000 7.527960 7.487700 0.62
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PhiOnMesh@phi 0.000000 60.223680 59.901600 4.95
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RADFFT@FN 0.000000 0.032784 0.032784 0.00
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RADFFT@GG 0.000000 0.016392 0.016392 0.00
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RADFFT@P 0.000000 0.000976 0.000576 0.00
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Sparsity@list_col Atom graph 0.000000 0.002648 0.000000 0.00
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Sparsity@list_col sparsity for g 0.000000 0.011168 0.005584 0.00
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Sparsity@list_ptr Atom graph 0.000000 0.000032 0.000000 0.00
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Sparsity@list_ptr sparsity for g 0.000000 0.000016 0.000008 0.00
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Sparsity@n_col Atom graph 0.000000 0.000032 0.000000 0.00
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Sparsity@n_col sparsity for geom 0.000000 0.000016 0.000008 0.00
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atom_graph@index 0.000000 0.000992 0.000000 0.00
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atom_graph@knakb 0.000000 0.002000 0.000000 0.00
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atom_graph@rckb 0.000000 0.004000 0.000000 0.00
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atomlist@Datm 0.000864 0.000864 0.000864 0.00
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atomlist@amass 0.000000 0.000064 0.000064 0.00
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atomlist@iaKB 0.000992 0.000992 0.000992 0.00
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atomlist@iaorb 0.000432 0.000432 0.000432 0.00
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atomlist@in_kb 0.000000 0.001600 0.001568 0.00
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atomlist@indxua 0.000000 0.001600 0.001568 0.00
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atomlist@indxuo 0.000432 0.000432 0.000432 0.00
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atomlist@iphKB 0.000992 0.000992 0.000992 0.00
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atomlist@iphorb 0.000432 0.000432 0.000432 0.00
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atomlist@isa -0.000032 0.001568 0.001536 0.00
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atomlist@iza -0.000032 0.001568 0.001536 0.00
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atomlist@lastkb 0.000000 0.001608 0.001572 0.00
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atomlist@lasto 0.000000 0.001608 0.001572 0.00
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atomlist@qa 0.000000 0.003200 0.003136 0.00
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atomlist@rckb 0.001984 0.001984 0.001984 0.00
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atomlist@rco 0.000864 0.000864 0.000864 0.00
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atomlist@xa 0.009216 0.009408 0.009216 0.00
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atomlist@xa_last -0.009216 -0.009216 0.000192 0.00
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band@bk 0.000000 0.000024 0.000024 0.00
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cdiag@iwork 0.000000 0.004332 0.000000 0.00
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cdiag@rwork 0.000000 0.755144 0.000000 0.00
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cdiag@work 0.000000 0.860544 0.000000 0.00
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cgvc@cgaux 0.000480 0.000480 0.000480 0.00
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cgvc@gfa 0.000000 0.000240 0.000000 0.00
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cgvc@gxa 0.000000 0.000240 0.000000 0.00
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coor@isa 0.000032 0.000032 0.000032 0.00
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coor@xa 0.000192 0.000192 0.000192 0.00
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dData1D@val (F) 0.000000 0.804096 0.000000 0.00
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dData1D@val (new from dSpData1D) 0.000000 0.033504 0.033504 0.00
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dData1D@val (res) 0.000000 0.625408 0.000000 0.00
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dData2D@val (new from dSpData2D) 0.000000 0.134016 0.134016 0.01
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dData2D@val (new in restruct) 0.000000 0.178688 0.089344 0.01
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dData2D@val (temp array for extr 0.000000 0.178688 0.089344 0.01
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dData2D@val DM 0.000000 0.089344 0.000000 0.00
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dData2D@val xijo 0.000000 0.033504 0.033504 0.00
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densematrix@Haux 0.000000 0.746496 0.000000 0.00
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densematrix@Saux 0.000000 0.746496 0.000000 0.00
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densematrix@psi 0.000000 0.746496 0.000000 0.00
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dfscf@C 0.000000 0.008128 0.000000 0.00
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dfscf@D 0.000000 1.663488 0.000000 0.00
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dfscf@DM_spbherm 0.000000 0.044672 0.000000 0.00
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dfscf@DscfL 0.000000 2.292640 0.000000 0.00
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dfscf@V 0.000000 0.000256 0.000000 0.00
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dfscf@gC 0.000000 0.024384 0.000000 0.00
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dfscf@ibc 0.000000 0.000508 0.000000 0.00
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dfscf@iob 0.000000 0.000912 0.000000 0.00
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dfscf@xgC 0.000000 0.073152 0.000000 0.00
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dhscf@DRho 0.000000 7.340032 0.000000 0.00
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dhscf@DRho_gga 0.000000 35.721216 0.000000 0.00
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dhscf@DRho_par 0.000000 92.606976 0.000000 0.00
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dhscf@Vaux 0.000000 1.835008 0.000000 0.00
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dhscf@Vaux_par 0.000000 23.151744 0.000000 0.00
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dhscf@Vscf 0.000000 7.340032 0.000000 0.00
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dhscf@Vscf_gga 0.000000 35.721216 0.000000 0.00
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dhscf@Vscf_par 0.000000 92.606976 0.000000 0.00
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dhscf_init@Vna 1.835008 1.835008 1.835008 0.15
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dhscf_init@Vscf 0.000000 1.835008 0.000000 0.00
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dhscf_init@numphi 0.000000 0.114688 0.114688 0.01
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dhscf_init@numphi_par 0.000000 1.446984 0.000000 0.00
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dhscf_init@rhoatm 1.835008 1.835008 1.835008 0.15
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dhscf_init@rhoatm_par 0.000000 23.151744 0.000000 0.00
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dhscf_init@rhopcc 1.835016 1.835016 1.835016 0.15
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dhscf_init@xdsp 0.000192 0.000192 0.000192 0.00
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diag3kp@g_DM 0.000000 4.798464 0.000000 0.00
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diag3kp@g_EDM 0.000000 2.399232 0.000000 0.00
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diag3kp@g_H 0.000000 4.798464 0.000000 0.00
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diag3kp@g_S 0.000000 0.599808 0.000000 0.00
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diag3kp@g_col 0.000000 0.299904 0.000000 0.00
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diag3kp@g_ncol 0.000000 0.000432 0.000000 0.00
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diag3kp@g_ptr 0.000000 0.000432 0.000000 0.00
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diag3kp@g_xij 0.000000 1.799424 0.000000 0.00
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diagon@aux 0.000000 0.001728 0.000000 0.00
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distriPhiOnMesh@wload 0.000000 0.114688 0.000000 0.00
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dscfComm@DCBuffer 0.000000 0.001128 0.000996 0.00
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dscfComm@DCinvp 0.000000 0.000764 0.000656 0.00
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dscfComm@Gneights 0.000000 0.000004 0.000000 0.00
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dscfComm@invp 0.000000 0.000404 0.000000 0.00
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dscfComm@invpTmp 0.000000 0.000404 0.000000 0.00
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dscfComm@neights 0.000000 0.000208 0.000000 0.00
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dscfComm@procSrc 0.000000 0.000404 0.000000 0.00
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dscfComm@xneights 0.000000 0.000212 0.000000 0.00
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fft@ft 0.000000 3.686400 0.000000 0.00
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fft@trigs 0.006144 0.006144 0.006144 0.00
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final_H_f_stress@H_tmp 0.000000 0.089344 0.000000 0.00
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final_H_f_stress@fal 0.000000 0.000192 0.000000 0.00
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final_H_f_stress@fatmp 0.000000 0.000192 0.000000 0.00
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find_kgrid@k-points 40.824000 40.824000 20.412000 1.69
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find_kgrid@k-weight 13.608000 13.608000 6.804000 0.56
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hsparse@conect 0.000000 0.021168 0.000000 0.00
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hsparse@index 0.000000 0.000992 0.000000 0.00
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hsparse@knakb 0.000000 0.002000 0.000000 0.00
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hsparse@listhtmp 0.000000 0.021168 0.000000 0.00
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hsparse@rckb 0.000000 0.004000 0.000000 0.00
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iData2D@val (new from iSpData2D) 0.000000 0.007944 0.000000 0.00
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iodm_netcdf@nnzs_node 0.000000 0.000004 0.000000 0.00
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iodm_netcdf@norbs_node 0.000000 0.000004 0.000000 0.00
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kinefsm@Di 0.000000 0.042336 0.000000 0.00
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kinefsm@Ti 0.000000 0.042336 0.000000 0.00
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lData1D@val (new from lSpData1D) 0.000000 0.002648 0.000000 0.00
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listsc_init@ind1 0.000000 0.169344 0.169344 0.01
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listsc_init@ind2 0.000000 0.021168 0.021168 0.00
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meshdscf@NeedDscfL 0.000000 0.000432 0.000432 0.00
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meshdscf@buffer 0.000000 0.280192 0.000000 0.00
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meshdscf@ibuffer 0.000000 0.017512 0.000000 0.00
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meshdscf@listdl 0.000000 0.286580 0.223036 0.02
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meshdscf@listdlptr 0.000000 0.000404 0.000296 0.00
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meshdscf@numdl 0.000000 0.000404 0.000296 0.00
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moreMeshSubs@Gprm 0.000000 0.000208 0.000000 0.00
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moreMeshSubs@JS 0.000000 0.000032 0.000000 0.00
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moreMeshSubs@Nsiz 0.000000 0.000208 0.000000 0.00
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moreMeshSubs@PROCS 0.000000 0.000208 0.000000 0.00
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moreMeshSubs@TBUF 0.000000 1.204224 0.000000 0.00
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moreMeshSubs@box 0.000000 0.001248 0.000000 0.00
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moreMeshSubs@chkb 0.000000 0.000052 0.000000 0.00
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moreMeshSubs@distr%box 0.000000 0.003744 0.003744 0.00
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moreMeshSubs@distr%idop 0.000000 29.876068 19.787400 1.63
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moreMeshSubs@distr%indexp 0.000000 950.328968 950.328968 78.46
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moreMeshSubs@distr%ipa 0.000000 0.003136 0.003136 0.00
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moreMeshSubs@distr%xdop 0.000000 179.256408 118.724400 9.80
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moreMeshSubs@dst 0.000000 0.001008 0.000000 0.00
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moreMeshSubs@gwload 0.000000 0.000256 0.000000 0.00
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moreMeshSubs@lwload 0.000000 0.000256 0.000000 0.00
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moreMeshSubs@mcomm%dst 0.000000 0.000396 0.000236 0.00
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moreMeshSubs@mcomm%src 0.000000 0.000396 0.000236 0.00
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moreMeshSubs@perm 0.000000 0.000208 0.000000 0.00
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moreMeshSubs@recvB 0.000000 0.000256 0.000000 0.00
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moreMeshSubs@src 0.000000 0.001008 0.000000 0.00
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mulliken@qb 0.000000 0.003456 0.000000 0.00
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mulliken@qos 0.000000 0.003456 0.000000 0.00
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neighbour@dxam 0.000000 0.009600 0.000000 0.00
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neighbour@dxnm 0.000000 0.009720 0.000000 0.00
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neighbour@ia1m 0.000000 0.001536 0.000000 0.00
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neighbour@ianext 0.000000 0.001600 0.000000 0.00
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neighbour@iaprev 0.000000 0.001600 0.000000 0.00
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neighbour@idnm 0.000000 0.001620 0.000000 0.00
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neighbour@iema 0.000000 0.001600 0.000000 0.00
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neighbour@imesh 0.000000 0.005760 0.000000 0.00
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neighbour@jan 0.000000 0.001952 0.000000 0.00
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neighbour@r2ij 0.000000 0.003904 0.000000 0.00
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neighbour@xij 0.000000 0.011712 0.000000 0.00
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nlefsm_SO_off@Di 0.000000 0.042336 0.000000 0.00
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nlefsm_SO_off@Ski 0.000000 0.496000 0.000000 0.00
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nlefsm_SO_off@Vi 0.000000 0.042336 0.000000 0.00
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nlefsm_SO_off@grSki 0.000000 1.488000 0.000000 0.00
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nlefsm_SO_off@iano 0.000000 0.008000 0.000000 0.00
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nlefsm_SO_off@iono 0.000000 0.008000 0.000000 0.00
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nlefsm_SO_off@listed 0.000000 0.021168 0.000000 0.00
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nlefsm_SO_off@listedall 0.000000 0.021168 0.000000 0.00
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nlefsm_SO_off@xno 0.000000 0.048000 0.000000 0.00
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overfsm@Di 0.000000 0.042336 0.000000 0.00
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overlap@Si 0.000000 0.042336 0.000000 0.00
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poison@CG 0.000000 3.670016 0.000000 0.00
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rad_alloc@func%d2 0.132000 0.132000 0.132000 0.01
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rad_alloc@func%f 0.132000 0.132000 0.132000 0.01
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redistribXY@ftmp 0.000000 0.286720 0.000000 0.00
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redistribXY@ftmp2 0.000000 0.286720 0.000000 0.00
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redistribXZ@ftmp 0.000000 0.917504 0.000000 0.00
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redistribXZ@ftmp2 0.000000 0.917504 0.000000 0.00
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reord@AUX 0.000000 0.065536 0.000000 0.00
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reord@JS 0.000000 0.000032 0.000000 0.00
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rgn-list@unknown 0.000000 0.000896 0.000896 0.00
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rhoofd@DscfL 0.000000 4.585280 0.000000 0.00
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rhoofd@r2cut 0.000000 0.000016 0.000000 0.00
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scheComm@adj 0.000000 0.025440 0.000000 0.00
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scheComm@color 0.000000 0.001008 0.000000 0.00
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scheComm@comm%ind 0.000000 0.006448 0.000000 0.00
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scheComm@neights 0.000000 0.001008 0.000000 0.00
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scheComm@perm 0.000000 0.001008 0.000000 0.00
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scheComm@xadj 0.000000 0.001012 0.000000 0.00
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set_box_limits@distr%box 0.001248 0.001248 0.001248 0.00
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setup_dmhs_netcdf_file@nnzs_node 0.000000 0.000004 0.000000 0.00
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setup_dmhs_netcdf_file@norbs_nod 0.000000 0.000004 0.000000 0.00
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setup_hamiltonian@fal 0.000000 0.000192 0.000000 0.00
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siesta@kpol 0.000024 0.000024 0.000024 0.00
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siesta@wgthpol 0.000008 0.000008 0.000008 0.00
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siesta_analysis@ebk 0.000000 0.001728 0.000000 0.00
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siesta_init@cfa 0.000192 0.000192 0.000192 0.00
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siesta_init@eo 13.996800 13.996800 13.996800 1.16
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siesta_init@fa 0.000192 0.000192 0.000192 0.00
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siesta_init@qo 13.996800 13.996800 13.996800 1.16
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sparseMat@Dold 0.000000 0.089344 0.089344 0.01
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sparseMat@Hold 0.000000 0.089344 0.089344 0.01
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sparseMat@listh 1.172640 1.172640 0.586320 0.05
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sparseMat@xijo 7.035840 7.035840 3.517920 0.29
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spher_harm@DYDR 0.000000 0.000648 0.000408 0.00
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spher_harm@Y 0.000000 0.000216 0.000136 0.00
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struct_init@iza 0.000032 0.000032 0.000032 0.00
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struct_init@va 0.000192 0.000192 0.000192 0.00
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superc@Datm -0.042336 -0.042336 0.000000 0.00
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superc@iaKB -0.048608 -0.048608 0.000000 0.00
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superc@iaorb -0.021168 -0.021168 0.000000 0.00
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superc@indxuo -0.021168 -0.021168 0.000000 0.00
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superc@iphKB -0.048608 -0.048608 0.000000 0.00
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superc@iphorb -0.021168 -0.021168 0.000000 0.00
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superc@rckb -0.097216 -0.097216 0.000000 0.00
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superc@rco -0.042336 -0.042336 0.000000 0.00
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superc@unknown_name 0.335616 0.337600 0.335616 0.03
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superc@xa_last 0.009216 0.009408 0.009216 0.00
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unknown_routine@InitAtomMesh iat 0.004704 0.004704 0.004704 0.00
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unknown_routine@cellXC Dleft1 0.000000 1.575936 0.000000 0.00
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unknown_routine@cellXC Dleft2 0.000000 1.410048 0.000000 0.00
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unknown_routine@cellXC Dleft3 0.000000 0.496128 0.000000 0.00
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unknown_routine@cellXC Drght1 0.000000 1.575936 0.000000 0.00
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unknown_routine@cellXC Drght2 0.000000 1.410048 0.000000 0.00
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unknown_routine@cellXC Drght3 0.000000 0.496128 0.000000 0.00
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unknown_routine@cellXC Vleft1 0.000000 1.575936 0.000000 0.00
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unknown_routine@cellXC Vleft2 0.000000 1.410048 0.000000 0.00
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unknown_routine@cellXC Vleft3 0.000000 0.496128 0.000000 0.00
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unknown_routine@cellXC Vrght1 0.000000 1.575936 0.000000 0.00
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unknown_routine@cellXC Vrght2 0.000000 1.410048 0.000000 0.00
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unknown_routine@cellXC Vrght3 0.000000 0.496128 0.000000 0.00
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unknown_routine@cellXC myDens 0.000000 35.721216 0.000000 0.00
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unknown_routine@cellXC myVxc 0.000000 35.721216 0.000000 0.00
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unknown_routine@kpoint%k 0.005040 0.005040 0.002520 0.00
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unknown_routine@kpoint%w 0.001680 0.001680 0.000840 0.00
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unknown_routine@kpoint_t%k -40.829040 -40.829040 -20.220120 -1.67
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unknown_routine@kpoint_t%w -13.609680 -13.609680 -6.740040 -0.56
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unknown_routine@mesh3D optimizeT 0.000000 0.003768 0.000000 0.00
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unknown_routine@mesh3D reduceDat 0.000000 35.721216 0.000000 0.00
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unknown_routine@miscAllReduceInt 0.000000 0.000240 0.000000 0.00
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unknown_routine@unknown_name 0.000588 0.000588 0.000588 0.00
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vmat@DscfL 0.000000 4.585280 0.000000 0.00
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vmat@r2cut 0.000000 0.000016 0.000000 0.00
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write_dmh_netcdf@nnzs_node 0.000000 0.000004 0.000000 0.00
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write_dmh_netcdf@norbs_node 0.000000 0.000004 0.000000 0.00
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write_rho@bdens 0.000000 0.032768 0.000000 0.00
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write_rho@temp 0.000000 0.000512 0.000000 0.00
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zData2D@val (new from zSpData2D) 0.000000 0.089344 0.089344 0.01
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zmatrix@VaryZmat 0.000096 0.000096 0.000096 0.00
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zmatrix@Zmat 0.000192 0.000192 0.000192 0.00
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zmatrix@ZmatForce 0.000192 0.000192 0.000192 0.00
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zmatrix@ZmatForceVar 0.000192 0.000192 0.000192 0.00
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zmatrix@ZmatType 0.000096 0.000096 0.000096 0.00
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zmatrix@coeffA 0.000192 0.000192 0.000192 0.00
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zmatrix@coeffB 0.000192 0.000192 0.000192 0.00
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zmatrix@iNextDept 0.000096 0.000096 0.000096 0.00
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|
zmatrix@iVarstoZmat 0.000096 0.000096 0.000096 0.00
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|
zmatrix@iZmat 0.000096 0.000096 0.000096 0.00
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|
zmatrix@iZmattoVars 0.000096 0.000096 0.000096 0.00
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|
zmatrix@lZmatVarsDef 0.000096 0.000096 0.000096 0.00
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|
zmatrix@nZcartAtoms 0.000032 0.000032 0.000032 0.00
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|
zmatrix@nZcartStartAtom 0.000032 0.000032 0.000032 0.00
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|
zmatrix@nZmolAtoms 0.000032 0.000032 0.000032 0.00
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|
zmatrix@nZmolStartAtom 0.000032 0.000032 0.000032 0.00
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|
zmatrix@species 0.000096 0.000096 0.000096 0.00
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