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)=-2.01899417298265E+02 ; Band energy (Ha)= -1.6271486170E+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) 0.385 240 1.603 16000 0.100
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- fourwf(den) 0.061 64 0.946 8000 0.118
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- fourdp 0.092 71 1.293 8000 0.162
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- nonlop(apply) 0.053 240 0.220 982 0.224
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- nonlop(forces) 0.016 64 0.244 982 0.249
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- nonlop(stress) 0.004 8 0.488 982 0.497
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- projbd 0.008 320 0.024 1966 0.012
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- xc:pot/=fourdp 0.062 9 6.944 8000 0.868
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+Overall time at end (sec) : cpu= 1.4 wall= 1.4
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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)=-2.03035421425050E+02 ; Band energy (Ha)= -1.6642060012E+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) 0.789 240 3.288 27648 0.119
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- fourwf(den) 0.104 64 1.617 13824 0.117
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- fourdp 0.160 71 2.256 13824 0.163
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- nonlop(apply) 0.057 240 0.236 1778 0.133
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- nonlop(forces) 0.033 64 0.519 1778 0.292
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- nonlop(stress) 0.010 8 1.221 1778 0.687
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- projbd 0.025 320 0.079 3558 0.022
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- xc:pot/=fourdp 0.117 9 13.021 13824 0.942
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+Overall time at end (sec) : cpu= 2.1 wall= 2.1
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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)=-2.03612344352608E+02 ; Band energy (Ha)= -1.6423498799E+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) 1.691 240 7.048 54000 0.131
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- fourwf(den) 0.252 64 3.937 27000 0.146
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- fourdp 0.371 71 5.227 27000 0.194
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- nonlop(apply) 0.162 240 0.675 3428 0.197
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- nonlop(forces) 0.057 64 0.885 3428 0.258
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- nonlop(stress) 0.014 8 1.709 3428 0.499
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- projbd 0.051 320 0.159 6858 0.023
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- xc:pot/=fourdp 0.225 9 24.957 27000 0.924
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+Overall time at end (sec) : cpu= 4.0 wall= 4.0
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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)=-2.03710393787283E+02 ; Band energy (Ha)= -1.6903821581E+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) 1.840 240 7.666 65536 0.117
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- fourwf(den) 0.287 64 4.486 32768 0.137
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- fourdp 0.422 71 5.942 32768 0.181
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- nonlop(apply) 0.195 240 0.814 4206 0.193
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- nonlop(forces) 0.061 64 0.946 4206 0.225
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- nonlop(stress) 0.016 8 1.953 4206 0.464
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- projbd 0.064 320 0.201 8414 0.024
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- xc:pot/=fourdp 0.277 9 30.816 32768 0.940
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+Overall time at end (sec) : cpu= 4.5 wall= 4.5
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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)=-2.03797092225623E+02 ; Band energy (Ha)= -1.6499021071E+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) 2.834 240 11.808 93312 0.127
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- fourwf(den) 0.443 64 6.927 46656 0.148
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- fourdp 0.664 71 9.353 46656 0.200
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- nonlop(apply) 0.273 240 1.139 5994 0.190
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- nonlop(forces) 0.084 64 1.312 5994 0.219
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- nonlop(stress) 0.021 8 2.686 5994 0.448
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- projbd 0.096 320 0.299 11990 0.025
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- xc:pot/=fourdp 0.375 9 41.666 46656 0.893
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+Overall time at end (sec) : cpu= 6.2 wall= 6.2
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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)=-2.03134382068984E+02 ; Band energy (Ha)= -1.8820080579E+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) 3.963 240 16.512 128000 0.129
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- fourwf(den) 0.609 64 9.522 64000 0.149
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- fourdp 0.859 71 12.104 64000 0.189
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- nonlop(apply) 0.389 240 1.619 8182 0.198
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- nonlop(forces) 0.125 64 1.953 8182 0.239
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- nonlop(stress) 0.031 8 3.906 8182 0.477
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- projbd 0.123 320 0.385 16366 0.023
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- xc:pot/=fourdp 0.514 9 57.074 64000 0.892
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+Overall time at end (sec) : cpu= 8.5 wall= 8.5
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