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= 25 25 25
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ecut(hartree)= 7.100 => boxcut(ratio)= 2.00086
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setup2: Arith. and geom. avg. npw (full set) are 895.000 895.000
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Total energy(eV)=-2.00177642743838E+02 ; Band energy (Ha)= -1.9826732628E+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) 0.170 48 3.540 31250 0.113
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- fourwf(den) 0.016 8 1.953 15625 0.125
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- fourdp 0.059 23 2.548 15625 0.163
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- nonlop(apply) 0.016 48 0.325 1790 0.182
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- nonlop(forces) 0.002 8 0.244 1790 0.136
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- nonlop(stress) 0.002 4 0.488 1790 0.273
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- projbd 0.004 64 0.061 3580 0.017
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- xc:pot/=fourdp 0.043 3 14.323 15625 0.917
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+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
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ecut(hartree)= 8.200 => boxcut(ratio)= 2.01698
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setup2: Arith. and geom. avg. npw (full set) are 1141.000 1141.000
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Total energy(eV)=-2.00578456580676E+02 ; Band energy (Ha)= -1.7874512372E+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) 0.209 48 4.354 39366 0.111
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- fourwf(den) 0.021 8 2.685 19683 0.136
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- fourdp 0.080 23 3.482 19683 0.177
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- nonlop(apply) 0.027 48 0.570 2282 0.250
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- nonlop(forces) 0.004 8 0.489 2282 0.214
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- nonlop(stress) 0.004 4 0.976 2282 0.428
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- projbd 0.004 64 0.061 4564 0.013
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- xc:pot/=fourdp 0.064 3 21.484 19683 1.092
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+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
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ecut(hartree)= 23.000 => boxcut(ratio)= 2.03809
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setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
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Total energy(eV)=-1.99986666072390E+02 ; Band energy (Ha)= -1.9805733532E+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) 1.201 48 25.024 182250 0.137
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- fourwf(den) 0.111 8 13.915 91125 0.153
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- fourdp 0.420 23 18.257 91125 0.200
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- nonlop(apply) 0.105 48 2.197 10514 0.209
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- nonlop(forces) 0.020 8 2.442 10514 0.232
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- nonlop(stress) 0.018 4 4.395 10514 0.418
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- projbd 0.027 64 0.427 21028 0.020
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- xc:pot/=fourdp 0.246 3 82.031 91125 0.900
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+Overall time at end (sec) : cpu= 3.1 wall= 3.1
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
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ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789
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setup2: Arith. and geom. avg. npw (full set) are 7809.000 7809.000
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Total energy(eV)=-1.99112859056604E+02 ; Band energy (Ha)= -2.0673858534E+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) 1.695 48 35.319 250000 0.141
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- fourwf(den) 0.162 8 20.263 125000 0.162
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- fourdp 0.566 23 24.626 125000 0.197
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- nonlop(apply) 0.146 48 3.052 15618 0.195
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- nonlop(forces) 0.025 8 3.174 15618 0.203
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- nonlop(stress) 0.025 4 6.348 15618 0.406
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- projbd 0.049 64 0.763 31236 0.024
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- xc:pot/=fourdp 0.332 3 110.677 125000 0.885
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+Overall time at end (sec) : cpu= 4.3 wall= 4.3
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
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ecut(hartree)= 35.000 => boxcut(ratio)= 2.02766
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setup2: Arith. and geom. avg. npw (full set) are 9843.000 9843.000
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Total energy(eV)=-2.00067862927652E+02 ; Band energy (Ha)= -2.0572942184E+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) 2.063 48 42.969 314928 0.136
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- fourwf(den) 0.188 8 23.438 157464 0.149
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- fourdp 0.744 23 32.354 157464 0.205
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- nonlop(apply) 0.184 48 3.825 19686 0.194
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- nonlop(forces) 0.043 8 5.371 19686 0.273
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- nonlop(stress) 0.031 4 7.812 19686 0.397
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- projbd 0.059 64 0.916 39372 0.023
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- xc:pot/=fourdp 0.418 3 139.323 157464 0.885
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+Overall time at end (sec) : cpu= 5.1 wall= 5.1
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 75 75 75
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ecut(hartree)= 67.000 => boxcut(ratio)= 2.00830
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setup2: Arith. and geom. avg. npw (full set) are 26145.000 26145.000
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Total energy(eV)=-2.00510968865896E+02 ; Band energy (Ha)= -2.2230178267E+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) 6.859 48 142.904 843750 0.169
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- fourwf(den) 0.607 8 75.928 421875 0.180
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- fourdp 2.387 23 103.770 421875 0.246
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- nonlop(apply) 0.469 48 9.766 52290 0.187
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- nonlop(forces) 0.094 8 11.719 52290 0.224
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- nonlop(stress) 0.088 4 21.973 52290 0.420
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- projbd 0.221 64 3.449 104580 0.033
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- xc:pot/=fourdp 1.104 3 367.838 421875 0.872
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+Overall time at end (sec) : cpu= 14.6 wall= 14.6
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 81 81 81
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ecut(hartree)= 78.500 => boxcut(ratio)= 2.00581
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setup2: Arith. and geom. avg. npw (full set) are 33131.000 33131.000
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Total energy(eV)=-2.00864462100507E+02 ; Band energy (Ha)= -2.3636151750E+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) 7.619 48 158.732 1062882 0.149
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- fourwf(den) 0.730 8 91.309 531441 0.172
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- fourdp 3.004 23 130.605 531441 0.246
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- nonlop(apply) 0.613 48 12.777 66262 0.193
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- nonlop(forces) 0.121 8 15.136 66262 0.228
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- nonlop(stress) 0.113 4 28.320 66262 0.427
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- projbd 0.271 64 4.242 132524 0.032
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- xc:pot/=fourdp 1.391 3 463.541 531441 0.872
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+Overall time at end (sec) : cpu= 17.5 wall= 17.5
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