miniqmc not built from git repository
number of ranks : 1, number of accelerators : 0
Number of orbitals/splines = 3072
Tile size = 3072
Number of tiles = 1
Number of electrons = 6144
Rmax = 1.7
AcceptanceRatio = 0.5
Iterations = 5
MPI processes = 1
OpenMP threads = 96
Number of walkers per rank = 96
SPO coefficients size = 1572864000 bytes (1500 MB)
delayed update rank = 32
Using the reference implementation for Jastrow,
determinant update, and distance table + einspline of the
reference implementation
==================================
Use --enable-timers= command line option to increase or decrease level of timing information
Stack timer profile
Timer Inclusive_time Exclusive_time Calls Time_per_call
Setup 0.0605 0.0605 1 0.060528303
ParticleSet:::update 0.0000 0.0000 1 0.000001931
Total 138.6221 1.0268 1 138.622110702
Diffusion 86.8584 0.0694 5 17.371680446
Complete Updates 0.8658 0.0000 5 0.173161010
DeterminantRef::update 0.8658 0.8658 10 0.086576875
Current Gradient 4.7241 0.0627 30720 0.000153778
DeterminantRef::ratio 4.6277 4.6277 30720 0.000150640
OneBodyJastrowRef 0.0201 0.0201 30720 0.000000655
TwoBodyJastrowRef 0.0136 0.0136 30720 0.000000443
Kinetic Energy 0.8695 0.8686 5 0.173893207
OneBodyJastrowRef 0.0005 0.0005 5 0.000101368
TwoBodyJastrowRef 0.0004 0.0004 5 0.000076037
New Gradient 13.7464 0.0649 30720 0.000447475
DeterminantRef::ratio 0.0940 0.0940 30720 0.000003061
DeterminantRef::spovgl 12.5627 0.3324 30720 0.000408941
Single-Particle Orbitals 12.2303 12.2303 30720 0.000398121
OneBodyJastrowRef 0.1602 0.1602 30720 0.000005216
TwoBodyJastrowRef 0.8646 0.8646 30720 0.000028145
ParticleSet:::acceptMove 12.6238 0.0349 15371 0.000821275
DTAAOMPTarget::update_e_e 12.4967 12.4967 15371 0.000813008
DTABOMPTarget::update_ion_e 0.0922 0.0922 15371 0.000005999
ParticleSet:::computeNewPosDT 2.3418 0.0390 30720 0.000076231
DTAAOMPTarget::move_e_e 2.0762 2.0762 30720 0.000067584
DTABOMPTarget::move_ion_e 0.2266 0.2266 30720 0.000007378
ParticleSet:::donePbyP 0.0000 0.0000 5 0.000001503
Update 51.6176 0.0301 15371 0.003358118
DeterminantRef::update 49.9558 49.9558 15371 0.003250003
OneBodyJastrowRef 0.0063 0.0063 15371 0.000000407
TwoBodyJastrowRef 1.6255 1.6255 15371 0.000105749
Initialization 10.7254 5.7207 1 10.725351464
DeterminantRef::inverse 2.0494 2.0494 2 1.024683400
DeterminantRef::spovgl 2.3878 0.1550 2 1.193914880
Single-Particle Orbitals 2.2329 2.2329 6144 0.000363424
OneBodyJastrowRef 0.0093 0.0093 1 0.009343952
ParticleSet:::update 0.4224 0.2313 2 0.211204588
DTAAOMPTarget::evaluate_e_e 0.1690 0.1690 1 0.169013738
DTABOMPTarget::evaluate_ion_e 0.0221 0.0004 1 0.022090148
DTABOMPTarget::offload_ion_e 0.0217 0.0217 1 0.021726657
TwoBodyJastrowRef 0.1357 0.1357 1 0.135663627
Pseudopotential 40.0115 0.1998 5 8.002305220
DeterminantRef::spoval 29.3600 0.3709 10215 0.002874206
Single-Particle Orbitals 28.9892 28.9892 122580 0.000236492
OneBodyJastrowRef 0.0813 0.0813 10215 0.000007960
ParticleSet:::update 7.5825 0.0291 10215 0.000742287
DTABOMPTarget::evaluate_e_virtual 6.8114 0.0106 10215 0.000666801
DTABOMPTarget::offload_e_virtual 6.8008 6.8008 10215 0.000665766
DTABOMPTarget::evaluate_ion_virtual 0.7420 0.0109 10215 0.000072640
DTABOMPTarget::offload_ion_virtual 0.7311 0.7311 10215 0.000071573
TwoBodyJastrowRef 2.7880 2.7880 10215 0.000272930
========== Throughput ============
Total throughput ( N_walkers * N_elec^3 / Total time ) = 1.60617e+11
Diffusion throughput ( N_walkers * N_elec^3 / Diffusion time ) = 2.56338e+11
Pseudopotential throughput ( N_walkers * N_elec^2 / Pseudopotential time ) = 9.05709e+07
