================================================================================ - Total cpu time (s,m,h): 18329.0 305.48 5.091 - Total wall clock time (s,m,h): 18329.0 305.48 5.091 - 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) - nonlop(apply) 11010.397 60.1 11010.443 60.1 26419 - projbd 1940.647 10.6 1940.604 10.6 20502 - fourwf(pot) 1748.253 9.5 1748.364 9.5 26419 - vtowfk(ssdiag) 1196.586 6.5 1196.579 6.5 -1 - nonlop(forces) 918.465 5.0 918.420 5.0 5335 - forces 338.723 1.8 338.719 1.8 55 - fourwf(den) 190.284 1.0 190.312 1.0 4895 - fourdp 169.837 0.9 169.839 0.9 550 - nonlop(forstr) 98.162 0.5 98.150 0.5 267 - vtorho:ntil+nhat 63.268 0.3 63.270 0.3 55 - vtorho (1) 49.092 0.3 49.090 0.3 55 - getghc-other 39.727 0.2 39.562 0.2 -1 - xc:pot/=fourdp 35.443 0.2 35.431 0.2 6492 - vtorho-kpt loop 6.592 0.0 6.597 0.0 55 - vtowfk(contrib) 6.555 0.0 6.572 0.0 55 - inwffil 5.899 0.0 5.899 0.0 1 - stress 5.007 0.0 5.007 0.0 3 - status 4.783 0.0 4.785 0.0 1887 - vtorho:mknhat 3.969 0.0 3.966 0.0 55 - vtorho:MPI 2.334 0.0 2.338 0.0 55 - pawdenpot 1.794 0.0 1.792 0.0 55 - pawdij 1.529 0.0 1.529 0.0 55 - vtorho(4)mkrhpaw 1.220 0.0 1.224 0.0 110 - ewald2 1.177 0.0 1.178 0.0 3 - ewald 1.116 0.0 1.115 0.0 3 - pspini 0.625 0.0 0.625 0.0 1 - nhatgrid 0.284 0.0 0.283 0.0 3 - vtorho:rhoij 0.272 0.0 0.271 0.0 55 - invars2 0.222 0.0 0.221 0.0 1 - abinit(2) 0.206 0.0 0.207 0.0 1 - rwwf 0.167 0.0 0.167 0.0 1 - scfcv-scprqt 0.022 0.0 0.021 0.0 55 - vtowfk (1) 0.020 0.0 0.020 0.0 55 - pawinit 0.014 0.0 0.014 0.0 2 - vtorho:synchro 0.013 0.0 0.012 0.0 56 - kpgsph 0.004 0.0 0.005 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 - 33 others 0.000 0.0 0.000 0.0 - subtotal 17842.708 97.3 17842.631 97.3 Partitioning of abinit - abinit 18329.029 100.0 18329.029 100.0 1 - abinit(1) 0.253 0.0 0.253 0.0 1 - abinit(2) 0.206 0.0 0.207 0.0 1 - invars2m 0.264 0.0 0.263 0.0 1 - abinit(4) 0.019 0.0 0.019 0.0 1 - abinit(5) 1.096 0.0 1.096 0.0 1 - driver 18327.171 100.0 18327.171 100.0 1 - abinit(6) 0.006 0.0 0.007 0.0 1 - subtotal 18329.016 100.0 18329.016 100.0 Partitioning of driver - driver 18327.171 100.0 18327.171 100.0 1 - gstate 18327.075 100.0 18327.075 100.0 1 - subtotal 18327.075 100.0 18327.075 100.0 Partitioning of gstate - gstate 18327.075 100.0 18327.075 100.0 1 - gstate->kpgsph 34.605 0.2 34.605 0.2 2 - pspini 0.625 0.0 0.625 0.0 1 - gstate (2) 1.476 0.0 1.476 0.0 1 - test_ionmov 18289.425 99.8 18289.425 99.8 1 - gstate (3) 0.943 0.0 0.943 0.0 1 - subtotal 18327.075 100.0 18327.074 100.0 Partitioning of scfcv - scfcv 18289.085 99.8 18289.084 99.8 3 - scfcv (1) 0.003 0.0 0.003 0.0 3 - setvtr 10.935 0.1 10.935 0.1 3 - scfcv-read 0.011 0.0 0.009 0.0 55 - vtorho 17608.219 96.1 17608.221 96.1 55 - etotfor/=forces 405.351 2.2 405.354 2.2 110 - scfcv-scprqt 0.022 0.0 0.021 0.0 55 - newvtr/newrho 77.640 0.4 77.640 0.4 52 - scfcv (6) 106.018 0.6 106.017 0.6 6 - scfcv :synchro 0.000 0.0 0.000 0.0 3 - stress 5.007 0.0 5.007 0.0 3 - nhatgrid 0.284 0.0 0.283 0.0 3 - pawdenpot 1.794 0.0 1.792 0.0 55 - subtotal 18215.286 99.4 18215.282 99.4 Partitioning of etotfor/rhotov - etotfor/=forces 405.351 2.2 405.354 2.2 110 - rhotov 62.952 0.3 62.954 0.3 52 - forces 338.723 1.8 338.719 1.8 55 - subtotal 807.027 4.4 807.027 4.4 Partitioning of vtorho - vtorho 17608.219 96.1 17608.221 96.1 55 - vtorho (1) 49.092 0.3 49.090 0.3 55 - vtowfk 17469.904 95.3 17469.901 95.3 55 - vtorho-kpt loop 6.592 0.0 6.597 0.0 55 - vtorho:synchro 0.013 0.0 0.012 0.0 56 - vtorho:MPI 2.334 0.0 2.338 0.0 55 - vtorho (4) 1.220 0.0 1.224 0.0 110 - vtorho(symrhg) 10.666 0.1 10.665 0.1 55 - vtorho:rhoij 0.272 0.0 0.271 0.0 55 - vtorho:mknhat 3.969 0.0 3.966 0.0 55 - vtorho:ntil+nhat 63.268 0.3 63.270 0.3 55 - subtotal 17607.330 96.1 17607.334 96.1 Partitioning of vtowfk - vtowfk 17469.904 95.3 17469.901 95.3 55 - cgwf 15157.995 82.7 15157.998 82.7 61 - subdiago 658.084 3.6 658.081 3.6 61 - orthon 535.447 2.9 535.447 2.9 61 - nonlop%vtowfk 918.465 5.0 918.420 5.0 5335 - fourwf%vtowfk 190.284 1.0 190.312 1.0 4895 - subtotal 17460.275 95.3 17460.258 95.3 Partitioning of cgwf - cgwf 15157.995 82.7 15157.998 82.7 61 - getghc%cgwf 12798.376 69.8 12798.369 69.8 26419 - cgwf-O(npw) 418.972 2.3 419.025 2.3 -1 - projbd%cgwf 1940.647 10.6 1940.604 10.6 20502 - subtotal 15157.995 82.7 15157.998 82.7 Partitioning of getghc - getghc 12798.376 69.8 12798.369 69.8 26419 - fourwf%getghc 1748.253 9.5 1748.364 9.5 26419 - nonlop%getghc 11010.397 60.1 11010.443 60.1 26419 - getghc-other 39.727 0.2 39.562 0.2 -1 - subtotal 12798.376 69.8 12798.369 69.8 Partitioning of fourwf - fourwf(total ) 1938.536 10.6 1938.676 10.6 31314 - fourwf%getghc 1748.253 9.5 1748.364 9.5 26419 - fourwf%vtowfk 190.284 1.0 190.312 1.0 4895 - subtotal 1938.536 10.6 1938.676 10.6 Partitioning of PAW - forces:pawatm2ff 77.602 0.4 77.598 0.4 55 - stress:pawatm2ff 3.623 0.0 3.622 0.0 3 - setvtr:pawatm2ff 5.127 0.0 5.126 0.0 3 - pawinit 0.014 0.0 0.014 0.0 2 - vtowfk:rhoij 919.016 5.0 918.984 5.0 5335 - vtorho:rhoij 0.272 0.0 0.271 0.0 55 - vtorho:mknhat 3.969 0.0 3.966 0.0 55 - vtorho:ntil+nhat 63.268 0.3 63.270 0.3 55 - nhatgrid 0.284 0.0 0.283 0.0 3 - pawdenpot 1.794 0.0 1.792 0.0 55 - pawdij 1.529 0.0 1.529 0.0 55 - subtotal 1076.497 5.9 1076.455 5.9 Partitioning of sg_fourwf (disabled) - -Synchronisation (=leave_test) and MPI calls - communic.MPI 10.099 0.1 9.949 0.1 300965 - - vtorho:MPI 2.334 0.0 2.338 0.0 55 - scfcv :synchro 0.000 0.0 0.000 0.0 3 - forstrnps:synchr 0.000 0.0 0.000 0.0 3 - vtorho:synchro 0.013 0.0 0.012 0.0 56 - inwffil:synchro 0.001 0.0 0.001 0.0 1 - - subtotal 2.348 0.0 2.351 0.0 Additional information - total timab 0.000 0.0 0.000 0.0 427215 - fourwf(total ) 1938.536 10.6 1938.676 10.6 31314 - status 4.783 0.0 4.785 0.0 1887 - nonlop(forstr) 98.162 0.5 98.150 0.5 267 - nonlop(total) 12027.023 65.6 12027.013 65.6 32021 Detailed analysis of some time consuming routines tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata (sec) (msec) (microsec) - fourwf(pot) 1748.253 26419 66.174 2073600 0.032 - fourwf(den) 190.284 4895 38.873 1036800 0.037 - fourdp 169.837 550 308.794 1036800 0.298 - nonlop(apply) 11010.397 26419 416.761 3518454 0.118 - nonlop(forces) 918.465 5335 172.158 3518454 0.049 - nonlop(forstr) 98.162 267 367.647 3518454 0.104 - projbd 1940.647 20502 94.656 5884311 0.016 - xc:pot/=fourdp 35.443 6492 5.460 1036800 0.005 ================================================================================ 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] 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. [2] 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). [3] 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 : [4] 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). [5] Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). - - Proc. 0 individual time (sec): cpu= 18329.0 wall= 18329.0 ================================================================================ Calculation completed. .Delivered 49 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 18329.0 wall= 18329.0