mirror of https://github.com/abinit/abinit.git
109 lines
6.8 KiB
Plaintext
109 lines
6.8 KiB
Plaintext
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 4.900 => boxcut(ratio)= 2.00709
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setup2: Arith. and geom. avg. npw (full set) are 491.500 491.457
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Total energy(eV)=-2.01746120670861E+02 ; Band energy (Ha)= -1.6209042180E+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) 0.244 240 1.017 16000 0.064
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- fourwf(den) 0.039 64 0.610 8000 0.076
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- fourdp 0.094 71 1.320 8000 0.165
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- nonlop(apply) 0.031 240 0.130 982 0.133
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- nonlop(forces) 0.010 64 0.153 982 0.155
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- nonlop(stress) 0.002 8 0.244 982 0.249
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- projbd 0.006 320 0.018 1966 0.009
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- xc:pot/=fourdp 0.057 9 6.293 8000 0.787
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+Overall time at end (sec) : cpu= 1.3 wall= 1.3
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 7.000 => boxcut(ratio)= 2.01510
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setup2: Arith. and geom. avg. npw (full set) are 889.500 889.483
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Total energy(eV)=-2.02759334198754E+02 ; Band energy (Ha)= -1.6812441956E+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) 0.408 240 1.701 27648 0.062
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- fourwf(den) 0.072 64 1.129 13824 0.082
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- fourdp 0.168 71 2.366 13824 0.171
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- nonlop(apply) 0.045 240 0.187 1778 0.105
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- nonlop(forces) 0.014 64 0.214 1778 0.120
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- nonlop(stress) 0.002 8 0.244 1778 0.137
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- projbd 0.016 320 0.049 3558 0.014
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- xc:pot/=fourdp 0.113 9 12.587 13824 0.911
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+Overall time at end (sec) : cpu= 1.6 wall= 1.6
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.800 => boxcut(ratio)= 2.02789
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setup2: Arith. and geom. avg. npw (full set) are 1714.500 1714.263
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Total energy(eV)=-2.03604645792070E+02 ; Band energy (Ha)= -1.5909735213E+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) 0.908 240 3.784 54000 0.070
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- fourwf(den) 0.141 64 2.197 27000 0.081
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- fourdp 0.367 71 5.172 27000 0.192
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- nonlop(apply) 0.072 240 0.301 3428 0.088
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- nonlop(forces) 0.033 64 0.519 3428 0.151
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- nonlop(stress) 0.006 8 0.733 3428 0.214
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- projbd 0.018 320 0.055 6858 0.008
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- xc:pot/=fourdp 0.209 9 23.220 27000 0.860
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+Overall time at end (sec) : cpu= 2.7 wall= 2.7
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
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ecut(hartree)= 12.500 => boxcut(ratio)= 2.01062
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setup2: Arith. and geom. avg. npw (full set) are 2103.500 2103.500
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Total energy(eV)=-2.03420373704175E+02 ; Band energy (Ha)= -1.8038502472E+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) 1.012 240 4.215 65536 0.064
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- fourwf(den) 0.150 64 2.350 32768 0.072
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- fourdp 0.422 71 5.942 32768 0.181
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- nonlop(apply) 0.102 240 0.423 4206 0.101
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- nonlop(forces) 0.041 64 0.641 4206 0.152
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- nonlop(stress) 0.008 8 0.977 4206 0.232
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- projbd 0.023 320 0.073 8414 0.009
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- xc:pot/=fourdp 0.262 9 29.080 32768 0.887
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+Overall time at end (sec) : cpu= 3.2 wall= 3.2
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
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ecut(hartree)= 15.900 => boxcut(ratio)= 2.00557
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setup2: Arith. and geom. avg. npw (full set) are 2997.500 2997.365
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Total energy(eV)=-2.03667895931681E+02 ; Band energy (Ha)= -1.6805195931E+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) 1.621 240 6.755 93312 0.072
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- fourwf(den) 0.244 64 3.815 46656 0.082
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- fourdp 0.658 71 9.270 46656 0.199
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- nonlop(apply) 0.148 240 0.619 5994 0.103
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- nonlop(forces) 0.053 64 0.824 5994 0.137
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- nonlop(stress) 0.012 8 1.465 5994 0.244
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- projbd 0.033 320 0.104 11990 0.009
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- xc:pot/=fourdp 0.385 9 42.751 46656 0.916
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+Overall time at end (sec) : cpu= 4.4 wall= 4.4
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getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
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ecut(hartree)= 19.500 => boxcut(ratio)= 2.01223
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setup2: Arith. and geom. avg. npw (full set) are 4091.500 4091.427
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Total energy(eV)=-2.03753165766765E+02 ; Band energy (Ha)= -1.6172603019E+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) 2.166 240 9.025 128000 0.071
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- fourwf(den) 0.338 64 5.279 64000 0.082
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- fourdp 0.859 71 12.104 64000 0.189
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- nonlop(apply) 0.215 240 0.895 8182 0.109
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- nonlop(forces) 0.063 64 0.977 8182 0.119
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- nonlop(stress) 0.014 8 1.709 8182 0.209
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- projbd 0.043 320 0.134 16366 0.008
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- xc:pot/=fourdp 0.549 9 60.981 64000 0.953
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+Overall time at end (sec) : cpu= 5.7 wall= 5.7
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