mirror of https://github.com/abinit/abinit.git
127 lines
8.0 KiB
Plaintext
127 lines
8.0 KiB
Plaintext
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
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ecut(hartree)= 28.000 => boxcut(ratio)= 2.01510
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setup2: Arith. and geom. avg. npw (full set) are 7075.000 7075.000
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Total energy(eV)=-2.01506757211548E+02 ; Band energy (Ha)= -1.8787861795E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 0.771 48 16.073 221184 0.073
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- fourwf(den) 0.094 8 11.719 110592 0.106
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- fourdp 0.494 23 21.484 110592 0.194
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- nonlop(apply) 0.062 48 1.302 14150 0.092
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- nonlop(forces) 0.016 8 1.953 14150 0.138
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- nonlop(stress) 0.014 4 3.418 14150 0.242
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- projbd 0.012 64 0.183 28300 0.006
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- xc:pot/=fourdp 0.316 3 105.469 110592 0.954
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+Overall time at end (sec) : cpu= 3.0 wall= 3.0
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60
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ecut(hartree)= 44.000 => boxcut(ratio)= 2.00937
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setup2: Arith. and geom. avg. npw (full set) are 13949.000 13949.000
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Total energy(eV)=-2.00276640115143E+02 ; Band energy (Ha)= -2.0242029501E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 1.629 48 33.936 432000 0.079
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- fourwf(den) 0.170 8 21.240 216000 0.098
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- fourdp 1.008 23 43.818 216000 0.203
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- nonlop(apply) 0.133 48 2.767 27898 0.099
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- nonlop(forces) 0.027 8 3.418 27898 0.123
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- nonlop(stress) 0.025 4 6.347 27898 0.228
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- projbd 0.039 64 0.610 55796 0.011
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- xc:pot/=fourdp 0.566 3 188.802 216000 0.874
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+Overall time at end (sec) : cpu= 5.2 wall= 5.2
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
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ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
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setup2: Arith. and geom. avg. npw (full set) are 16879.000 16879.000
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Total energy(eV)=-1.96749247576928E+02 ; Band energy (Ha)= -2.4714179709E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 1.840 48 38.330 524288 0.073
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- fourwf(den) 0.184 8 22.949 262144 0.088
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- fourdp 1.141 23 49.592 262144 0.189
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- nonlop(apply) 0.160 48 3.337 33758 0.099
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- nonlop(forces) 0.031 8 3.906 33758 0.116
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- nonlop(stress) 0.031 4 7.813 33758 0.231
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- projbd 0.055 64 0.855 67516 0.013
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- xc:pot/=fourdp 0.687 3 229.167 262144 0.874
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+Overall time at end (sec) : cpu= 5.7 wall= 5.8
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
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ecut(hartree)= 63.000 => boxcut(ratio)= 2.01510
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setup2: Arith. and geom. avg. npw (full set) are 23847.000 23847.000
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Total energy(eV)=-1.99146440744650E+02 ; Band energy (Ha)= -2.0507920736E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 2.900 48 60.425 746496 0.081
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- fourwf(den) 0.275 8 34.424 373248 0.092
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- fourdp 1.963 23 85.343 373248 0.229
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- nonlop(apply) 0.234 48 4.883 47694 0.102
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- nonlop(forces) 0.045 8 5.615 47694 0.118
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- nonlop(stress) 0.043 4 10.742 47694 0.225
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- projbd 0.080 64 1.251 95388 0.013
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- xc:pot/=fourdp 0.986 3 328.776 373248 0.881
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+Overall time at end (sec) : cpu= 8.7 wall= 8.7
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
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ecut(hartree)= 78.000 => boxcut(ratio)= 2.01223
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setup2: Arith. and geom. avg. npw (full set) are 32987.000 32987.000
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Total energy(eV)=-1.99416100681306E+02 ; Band energy (Ha)= -2.5417197766E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 3.932 48 81.909 1024000 0.080
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- fourwf(den) 0.375 8 46.875 512000 0.092
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- fourdp 2.730 23 118.716 512000 0.232
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- nonlop(apply) 0.320 48 6.673 65974 0.101
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- nonlop(forces) 0.063 8 7.813 65974 0.118
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- nonlop(stress) 0.057 4 14.159 65974 0.215
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- projbd 0.127 64 1.984 131948 0.015
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- xc:pot/=fourdp 1.330 3 443.359 512000 0.866
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+Overall time at end (sec) : cpu= 11.8 wall= 11.8
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 90
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ecut(hartree)= 98.000 => boxcut(ratio)= 2.01960
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setup2: Arith. and geom. avg. npw (full set) are 46297.000 46297.000
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Total energy(eV)=-1.92221272338932E+02 ; Band energy (Ha)= -2.7695372556E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 6.482 48 135.051 1458000 0.093
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- fourwf(den) 0.604 8 75.439 729000 0.103
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- fourdp 4.287 23 186.396 729000 0.256
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- nonlop(apply) 0.453 48 9.440 92594 0.102
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- nonlop(forces) 0.086 8 10.742 92594 0.116
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- nonlop(stress) 0.080 4 20.020 92594 0.216
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- projbd 0.186 64 2.899 185188 0.016
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- xc:pot/=fourdp 1.904 3 634.765 729000 0.871
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+Overall time at end (sec) : cpu= 17.8 wall= 17.8
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
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ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510
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setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000
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Total energy(eV)=-1.98692814372417E+02 ; Band energy (Ha)= -2.5177803803E+00
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Detailed analysis of some time consuming routines
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tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
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(sec) (msec) (microsec)
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- fourwf(pot) 7.262 48 151.286 1769472 0.085
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- fourwf(den) 0.684 8 85.449 884736 0.097
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- fourdp 4.881 23 212.211 884736 0.240
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- nonlop(apply) 0.570 48 11.881 113238 0.105
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- nonlop(forces) 0.105 8 13.184 113238 0.116
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- nonlop(stress) 0.104 4 25.879 113238 0.229
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- projbd 0.223 64 3.479 226476 0.015
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- xc:pot/=fourdp 2.299 3 766.276 884736 0.866
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+Overall time at end (sec) : cpu= 20.7 wall= 20.7
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