================================================================================ - Total cpu time (s,m,h): 67138.7 1118.98 18.650 - Total wall clock time (s,m,h): 67138.7 1118.98 18.650 - - For major independent code sections, cpu and wall times (sec), - as well as % of the time and number of calls for node 0- - routine cpu % wall % number of calls - vtowfk(ssdiag) 3015.660 4.5 3015.655 4.5 -1 - nonlop(apply) 2340.789 3.5 2340.813 3.5 5276 - vtowfk(contrib) 799.212 1.2 799.215 1.2 60 - fourwf(pot) 417.035 0.6 417.032 0.6 2638 - fourdp 415.189 0.6 415.191 0.6 600 - forces 360.049 0.5 360.049 0.5 60 - vtorho:ntil+nhat 121.641 0.2 121.644 0.2 60 - vtorho (1) 100.591 0.1 100.590 0.1 60 - vtorho:mknhat 39.008 0.1 39.010 0.1 60 - xc:pot/=fourdp 35.672 0.1 35.672 0.1 1202 - pawdenpot 28.266 0.0 28.266 0.0 60 - nonlop(forstr) 25.272 0.0 25.273 0.0 48 - getghc-other 24.687 0.0 24.623 0.0 -1 - status 8.455 0.0 8.457 0.0 2047 - vtorho-kpt loop 7.466 0.0 7.461 0.0 60 - stress 5.122 0.0 5.122 0.0 3 - vtorho:rhoij 4.300 0.0 4.301 0.0 60 - vtorho:MPI 2.796 0.0 2.797 0.0 60 - rwwf 1.772 0.0 1.771 0.0 1 - vtowfk (1) 1.460 0.0 1.463 0.0 60 - vtorho(4)mkrhpaw 1.454 0.0 1.453 0.0 120 - ewald2 1.178 0.0 1.178 0.0 3 - ewald 1.115 0.0 1.114 0.0 3 - vtorho:synchro 1.039 0.0 1.043 0.0 61 - pspini 0.508 0.0 0.508 0.0 1 - pawdij 0.383 0.0 0.384 0.0 60 - nhatgrid 0.238 0.0 0.238 0.0 3 - invars2 0.220 0.0 0.220 0.0 1 - abinit(2) 0.137 0.0 0.137 0.0 1 - inwffil 0.090 0.0 0.090 0.0 1 - scfcv-scprqt 0.033 0.0 0.024 0.0 60 - pawinit 0.013 0.0 0.012 0.0 2 - kpgsph 0.002 0.0 0.001 0.0 2 - vtowfk3(contrib) 0.000 0.0 0.000 0.0 -1 - cgwf3-O(npw) 0.000 0.0 0.000 0.0 -1 - 36 others 0.000 0.0 0.000 0.0 - - subtotal 7760.853 11.6 7760.807 11.6 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - vtowfk(ssdiag) 19325.870 28.8 19325.863 28.8 -7 - nonlop(apply) 15226.931 22.7 15227.105 22.7 36932 - vtowfk(contrib) 6998.493 10.4 6998.497 10.4 420 - fourwf(pot) 2827.590 4.2 2827.660 4.2 18466 - fourdp 2785.355 4.1 2785.340 4.1 4200 - forces 2428.814 3.6 2428.796 3.6 420 - vtorho:ntil+nhat 814.007 1.2 814.011 1.2 420 - vtorho (1) 663.956 1.0 663.957 1.0 420 - scfcv-scprqt 391.660 0.6 391.652 0.6 420 - pawdenpot 284.997 0.4 284.999 0.4 420 - vtorho:mknhat 270.672 0.4 270.677 0.4 420 - xc:pot/=fourdp 239.574 0.4 239.575 0.4 7814 - getghc-other 160.703 0.2 160.386 0.2 -7 - nonlop(forstr) 151.561 0.2 151.556 0.2 336 - status 47.705 0.1 47.689 0.1 14323 - vtorho-kpt loop 41.428 0.1 41.418 0.1 420 - stress 35.898 0.1 35.900 0.1 21 - vtorho:rhoij 30.415 0.0 30.420 0.0 420 - vtorho:MPI 18.909 0.0 18.909 0.0 420 - rwwf 9.898 0.0 9.898 0.0 7 - vtorho(4)mkrhpaw 9.264 0.0 9.263 0.0 840 - vtorho:synchro 8.858 0.0 8.866 0.0 427 - ewald2 8.226 0.0 8.227 0.0 21 - ewald 7.834 0.0 7.834 0.0 21 - vtowfk (1) 6.027 0.0 6.027 0.0 420 - pspini 3.574 0.0 3.574 0.0 7 - pawdij 1.858 0.0 1.847 0.0 420 - nhatgrid 1.744 0.0 1.742 0.0 21 - invars2 1.533 0.0 1.533 0.0 7 - abinit(2) 0.929 0.0 0.929 0.0 7 - inwffil 0.597 0.0 0.597 0.0 7 - pawinit 0.098 0.0 0.096 0.0 14 - kpgsph 0.015 0.0 0.014 0.0 14 - vtowfk3(contrib) 0.000 0.0 0.000 0.0 -7 - cgwf3-O(npw) 0.000 0.0 0.000 0.0 -7 - 36 others 0.000 0.0 0.000 0.0 - subtotal 52804.995 78.7 52804.857 78.7 Partitioning of abinit - abinit 67138.661 100.0 67138.662 100.0 7 - abinit(1) 1.328 0.0 1.327 0.0 7 - abinit(2) 0.929 0.0 0.929 0.0 7 - invars2m 1.832 0.0 1.832 0.0 7 - abinit(4) 0.077 0.0 0.075 0.0 7 - abinit(5) 7.582 0.0 7.585 0.0 7 - driver 67126.856 100.0 67126.856 100.0 7 - abinit(6) 0.006 0.0 0.006 0.0 7 - subtotal 67138.612 100.0 67138.610 100.0 Partitioning of driver - driver 67126.856 100.0 67126.856 100.0 7 - gstate 67123.414 100.0 67123.416 100.0 7 - subtotal 67123.414 100.0 67123.416 100.0 Partitioning of gstate - gstate 67123.414 100.0 67123.416 100.0 7 - gstate->kpgsph 201.841 0.3 201.841 0.3 14 - pspini 3.574 0.0 3.574 0.0 7 - gstate (2) 14.057 0.0 14.060 0.0 7 - test_ionmov 66890.886 99.6 66890.884 99.6 7 - gstate (3) 12.902 0.0 12.904 0.0 7 - subtotal 67123.260 100.0 67123.263 100.0 Partitioning of scfcv - scfcv 66879.530 99.6 66879.533 99.6 21 - scfcv (1) 2.239 0.0 2.245 0.0 21 - setvtr 81.277 0.1 81.277 0.1 21 - scfcv-read 0.068 0.0 0.075 0.0 420 - vtorho 60618.547 90.3 60618.545 90.3 420 - etotfor/=forces 3249.602 4.8 3249.603 4.8 840 - scfcv-scprqt 391.660 0.6 391.652 0.6 420 - newvtr/newrho 958.455 1.4 958.455 1.4 399 - scfcv (6) 309.378 0.5 309.372 0.5 42 - scfcv :synchro 5.730 0.0 5.735 0.0 21 - stress 35.898 0.1 35.900 0.1 21 - nhatgrid 1.744 0.0 1.742 0.0 21 - pawdenpot 284.997 0.4 284.999 0.4 420 - subtotal 65939.597 98.2 65939.600 98.2 Partitioning of etotfor/rhotov - etotfor/=forces 3249.602 4.8 3249.603 4.8 840 - rhotov 628.246 0.9 628.237 0.9 399 - forces 2428.814 3.6 2428.796 3.6 420 - subtotal 6306.662 9.4 6306.636 9.4 Partitioning of vtorho - vtorho 60618.547 90.3 60618.545 90.3 420 - vtorho (1) 663.956 1.0 663.957 1.0 420 - vtowfk 58656.140 87.4 58656.138 87.4 420 - vtorho-kpt loop 41.428 0.1 41.418 0.1 420 - vtorho:synchro 8.858 0.0 8.866 0.0 427 - vtorho:MPI 18.909 0.0 18.909 0.0 420 - vtorho (4) 9.264 0.0 9.263 0.0 840 - vtorho(symrhg) 104.584 0.2 104.578 0.2 420 - vtorho:rhoij 30.415 0.0 30.420 0.0 420 - vtorho:mknhat 270.672 0.4 270.677 0.4 420 - vtorho:ntil+nhat 814.007 1.2 814.011 1.2 420 - subtotal 60618.233 90.3 60618.237 90.3 Partitioning of vtowfk - vtowfk 58656.140 87.4 58656.138 87.4 420 - lobpcg 32325.750 48.1 32325.751 48.1 462 - subdiago 968.571 1.4 968.590 1.4 462 - orthon 18323.397 27.3 18323.392 27.3 462 - prep_nonlop%vtow 1951.699 2.9 1951.683 2.9 1680 - prep_fourwf%vtow 445.745 0.7 445.758 0.7 1680 - subtotal 54015.161 80.5 54015.174 80.5 Partitioning of lobpcg - lobpcg 32325.750 48.1 32325.751 48.1 462 - prep_getghc%lobp 25881.512 38.5 25881.459 38.5 9233 - xprecon%lobpcg 524.636 0.8 524.720 0.8 9233 - subtotal 26406.148 39.3 26406.179 39.3 Partitioning of getghc - getghc 18215.224 27.1 18215.151 27.1 27699 - fourwf%getghc 2827.590 4.2 2827.660 4.2 18466 - nonlop%getghc 15226.931 22.7 15227.105 22.7 36932 - getghc-other 160.703 0.2 160.386 0.2 -7 - subtotal 18215.224 27.1 18215.151 27.1 Partitioning of fourwf - fourwf(total ) 3135.859 4.7 3135.930 4.7 21826 - fourwf%getghc 2827.590 4.2 2827.660 4.2 18466 - fourwf%prep_four 308.269 0.5 308.270 0.5 3360 - subtotal 3135.859 4.7 3135.930 4.7 Partitioning of PAW - forces:pawatm2ff 592.418 0.9 592.415 0.9 420 - stress:pawatm2ff 25.996 0.0 25.996 0.0 21 - setvtr:pawatm2ff 43.048 0.1 43.048 0.1 21 - pawinit 0.098 0.0 0.096 0.0 14 - vtowfk:rhoij 1951.832 2.9 1951.802 2.9 1680 - vtorho:rhoij 30.415 0.0 30.420 0.0 420 - vtorho:mknhat 270.672 0.4 270.677 0.4 420 - vtorho:ntil+nhat 814.007 1.2 814.011 1.2 420 - nhatgrid 1.744 0.0 1.742 0.0 21 - pawdenpot 284.997 0.4 284.999 0.4 420 - pawdij 1.858 0.0 1.847 0.0 420 - subtotal 4017.085 6.0 4017.053 6.0 Partitioning of prep_getghc - prep_getghc%lobp 25881.512 38.5 25881.459 38.5 9233 - getghc%prep_getg 18215.224 27.1 18215.151 27.1 27699 - alltoall%prep_ge 6621.688 9.9 6621.622 9.9 18466 - subtotal 24836.912 37.0 24836.773 37.0 Partitioning of prep_fourwf - prep_fourwf 445.745 0.7 445.758 0.7 1680 - fourwf%prep_four 308.269 0.5 308.270 0.5 3360 - alltoall%prep_fo 57.050 0.1 57.055 0.1 1680 - subtotal 365.319 0.5 365.325 0.5 Partitioning of prep_nonlop - prep_nonlop 1951.699 2.9 1951.683 2.9 1680 - nonlop%prep_nonl 1268.838 1.9 1268.824 1.9 6720 - alltoall%prep_no 128.397 0.2 128.396 0.2 3528 - subtotal 1397.235 2.1 1397.220 2.1 Partitioning of sg_fourwf (disabled) - -Synchronisation (=leave_test) and MPI calls - communic.MPI 5190.331 7.7 5189.584 7.7 334712 - - vtorho:MPI 18.909 0.0 18.909 0.0 420 - scfcv :synchro 5.730 0.0 5.735 0.0 21 - forstrnps:synchr 0.016 0.0 0.020 0.0 21 - vtorho:synchro 8.858 0.0 8.866 0.0 427 - inwffil:synchro 0.092 0.0 0.092 0.0 7 - - subtotal 33.604 0.1 33.622 0.1 Additional information - total timab 0.000 0.0 0.000 0.0 514510 - fourwf(total ) 3135.859 4.7 3135.930 4.7 21826 - status 47.705 0.1 47.689 0.1 14323 - nonlop(forstr) 151.561 0.2 151.556 0.2 336 - nonlop(total) 15378.492 22.9 15378.661 22.9 37268 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 2827.590 18466 153.124 2073600 0.074 - fourwf(den) 0.000 0 - fourdp 2785.355 4200 663.180 1036800 0.640 - nonlop(apply) 15226.931 36932 412.296 502570 0.820 - nonlop(forces) 0.000 0 - nonlop(forstr) 151.561 336 451.075 502570 0.898 - projbd 0.000 0 - xc:pot/=fourdp 239.574 7814 30.660 1036800 0.030 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. [1] Large scale ab initio calculations based on three levels of parallelization F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. This paper is also available at http://www.arxiv.org/abs/0707.3405 [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). Comment : PAW calculations. Strong suggestiong to cite this paper. [3] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited, especially if you are using the GW part of ABINIT, as the authors of this part are not in the list of authors of the first paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). [4] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. And optionally : [5] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). - - Proc. 0 individual time (sec): cpu= 9591.3 wall= 9591.2 ================================================================================ Calculation completed. .Delivered 50 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 67138.8 wall= 67138.7