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
|
|
ecut(hartree)= 28.000 => boxcut(ratio)= 2.01510
|
|
setup2: Arith. and geom. avg. npw (full set) are 7075.000 7075.000
|
|
Total energy(eV)=-2.01241203998280E+02 ; Band energy (Ha)= -1.9883035705E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 1.379 48 28.727 221184 0.130
|
|
- fourwf(den) 0.137 8 17.090 110592 0.155
|
|
- fourdp 0.490 23 21.315 110592 0.193
|
|
- nonlop(apply) 0.131 48 2.726 14150 0.193
|
|
- nonlop(forces) 0.025 8 3.174 14150 0.224
|
|
- nonlop(stress) 0.023 4 5.859 14150 0.414
|
|
- projbd 0.049 64 0.763 28300 0.027
|
|
- xc:pot/=fourdp 0.293 3 97.656 110592 0.883
|
|
|
|
+Overall time at end (sec) : cpu= 3.6 wall= 3.6
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 60
|
|
ecut(hartree)= 44.000 => boxcut(ratio)= 2.00937
|
|
setup2: Arith. and geom. avg. npw (full set) are 13949.000 13949.000
|
|
Total energy(eV)=-2.00902236631272E+02 ; Band energy (Ha)= -1.9799640775E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 3.023 48 62.988 432000 0.146
|
|
- fourwf(den) 0.291 8 36.377 216000 0.168
|
|
- fourdp 0.994 23 43.223 216000 0.200
|
|
- nonlop(apply) 0.252 48 5.249 27898 0.188
|
|
- nonlop(forces) 0.047 8 5.859 27898 0.210
|
|
- nonlop(stress) 0.049 4 12.207 27898 0.438
|
|
- projbd 0.100 64 1.556 55796 0.028
|
|
- xc:pot/=fourdp 0.559 3 186.197 216000 0.862
|
|
|
|
+Overall time at end (sec) : cpu= 7.0 wall= 7.0
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
setup2: Arith. and geom. avg. npw (full set) are 16879.000 16879.000
|
|
Total energy(eV)=-2.00114174618316E+02 ; Band energy (Ha)= -2.3984216895E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 3.420 48 71.248 524288 0.136
|
|
- fourwf(den) 0.332 8 41.504 262144 0.158
|
|
- fourdp 1.143 23 49.677 262144 0.190
|
|
- nonlop(apply) 0.312 48 6.510 33758 0.193
|
|
- nonlop(forces) 0.061 8 7.568 33758 0.224
|
|
- nonlop(stress) 0.057 4 14.160 33758 0.419
|
|
- projbd 0.141 64 2.197 67516 0.033
|
|
- xc:pot/=fourdp 0.684 3 227.864 262144 0.869
|
|
|
|
+Overall time at end (sec) : cpu= 8.1 wall= 8.1
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
|
|
ecut(hartree)= 63.000 => boxcut(ratio)= 2.01510
|
|
setup2: Arith. and geom. avg. npw (full set) are 23847.000 23847.000
|
|
Total energy(eV)=-1.99469512428499E+02 ; Band energy (Ha)= -2.4336997408E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 5.150 48 107.300 746496 0.144
|
|
- fourwf(den) 0.496 8 62.012 373248 0.166
|
|
- fourdp 1.961 23 85.258 373248 0.228
|
|
- nonlop(apply) 0.430 48 8.952 47694 0.188
|
|
- nonlop(forces) 0.086 8 10.742 47694 0.225
|
|
- nonlop(stress) 0.082 4 20.508 47694 0.430
|
|
- projbd 0.201 64 3.143 95388 0.033
|
|
- xc:pot/=fourdp 0.973 3 324.219 373248 0.869
|
|
|
|
+Overall time at end (sec) : cpu= 11.9 wall= 11.9
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
|
|
ecut(hartree)= 78.000 => boxcut(ratio)= 2.01223
|
|
setup2: Arith. and geom. avg. npw (full set) are 32987.000 32987.000
|
|
Total energy(eV)=-1.99640009836943E+02 ; Band energy (Ha)= -2.5158476594E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 7.396 48 154.093 1024000 0.150
|
|
- fourwf(den) 0.721 8 90.088 512000 0.176
|
|
- fourdp 2.699 23 117.357 512000 0.229
|
|
- nonlop(apply) 0.633 48 13.184 65974 0.200
|
|
- nonlop(forces) 0.109 8 13.672 65974 0.207
|
|
- nonlop(stress) 0.111 4 27.832 65974 0.422
|
|
- projbd 0.277 64 4.333 131948 0.033
|
|
- xc:pot/=fourdp 1.336 3 445.313 512000 0.870
|
|
|
|
+Overall time at end (sec) : cpu= 16.7 wall= 16.8
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 90
|
|
ecut(hartree)= 98.000 => boxcut(ratio)= 2.01960
|
|
setup2: Arith. and geom. avg. npw (full set) are 46297.000 46297.000
|
|
Total energy(eV)=-2.00350753173253E+02 ; Band energy (Ha)= -2.3701727429E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 11.951 48 248.983 1458000 0.171
|
|
- fourwf(den) 1.143 8 142.823 729000 0.196
|
|
- fourdp 4.309 23 187.330 729000 0.257
|
|
- nonlop(apply) 0.838 48 17.456 92594 0.189
|
|
- nonlop(forces) 0.158 8 19.775 92594 0.214
|
|
- nonlop(stress) 0.156 4 39.063 92594 0.422
|
|
- projbd 0.387 64 6.043 185188 0.033
|
|
- xc:pot/=fourdp 1.916 3 638.671 729000 0.876
|
|
|
|
+Overall time at end (sec) : cpu= 25.6 wall= 25.6
|
|
|
|
getcut wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
|
|
ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510
|
|
setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000
|
|
Total energy(eV)=-1.99519056947124E+02 ; Band energy (Ha)= -2.6389157095E+00
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf(pot) 13.143 48 273.804 1769472 0.155
|
|
- fourwf(den) 1.291 8 161.377 884736 0.182
|
|
- fourdp 4.908 23 213.400 884736 0.241
|
|
- nonlop(apply) 1.027 48 21.403 113238 0.189
|
|
- nonlop(forces) 0.191 8 23.926 113238 0.211
|
|
- nonlop(stress) 0.188 4 46.875 113238 0.414
|
|
- projbd 0.480 64 7.507 226476 0.033
|
|
- xc:pot/=fourdp 2.330 3 776.691 884736 0.878
|
|
|
|
+Overall time at end (sec) : cpu= 29.3 wall= 29.3
|
|
|