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 0.0565 0.0565 1 0.056463610
ParticleSet:::update 0.0000 0.0000 1 0.000003087
Total 138.5451 0.9431 1 138.545092258
Diffusion 86.8891 0.0707 5 17.377825887
Complete Updates 0.8596 0.0000 5 0.171918196
DeterminantRef::update 0.8596 0.8596 10 0.085955399
Current Gradient 4.7225 0.0668 30720 0.000153728
DeterminantRef::ratio 4.6138 4.6138 30720 0.000150190
OneBodyJastrowRef 0.0248 0.0248 30720 0.000000807
TwoBodyJastrowRef 0.0171 0.0171 30720 0.000000556
Kinetic Energy 0.8860 0.8850 5 0.177194878
OneBodyJastrowRef 0.0005 0.0005 5 0.000101010
TwoBodyJastrowRef 0.0005 0.0005 5 0.000092374
New Gradient 13.6997 0.0722 30720 0.000445952
DeterminantRef::ratio 0.0948 0.0948 30720 0.000003087
DeterminantRef::spovgl 12.4642 0.3263 30720 0.000405735
Single-Particle Orbitals 12.1379 12.1379 30720 0.000395114
OneBodyJastrowRef 0.1530 0.1530 30720 0.000004982
TwoBodyJastrowRef 0.9154 0.9154 30720 0.000029797
ParticleSet:::acceptMove 12.5751 0.0350 15371 0.000818106
DTAAOMPTarget::update_e_e 12.4627 12.4627 15371 0.000810793
DTABOMPTarget::update_ion_e 0.0774 0.0774 15371 0.000005034
ParticleSet:::computeNewPosDT 2.3574 0.0335 30720 0.000076737
DTAAOMPTarget::move_e_e 2.1063 2.1063 30720 0.000068566
DTABOMPTarget::move_ion_e 0.2176 0.2176 30720 0.000007082
ParticleSet:::donePbyP 0.0000 0.0000 5 0.000001153
Update 51.7182 0.0314 15371 0.003364663
DeterminantRef::update 50.0401 50.0401 15371 0.003255484
OneBodyJastrowRef 0.0070 0.0070 15371 0.000000456
TwoBodyJastrowRef 1.6397 1.6397 15371 0.000106678
Initialization 10.6989 5.9134 1 10.698869027
DeterminantRef::inverse 2.0493 2.0493 2 1.024653237
DeterminantRef::spovgl 2.3489 0.1428 2 1.174459953
Single-Particle Orbitals 2.2062 2.2062 6144 0.000359074
OneBodyJastrowRef 0.0070 0.0070 1 0.006968966
ParticleSet:::update 0.2660 0.1646 2 0.133010650
DTAAOMPTarget::evaluate_e_e 0.0730 0.0730 1 0.073028983
DTABOMPTarget::evaluate_ion_e 0.0283 0.0003 1 0.028347441
DTABOMPTarget::offload_ion_e 0.0281 0.0281 1 0.028075566
TwoBodyJastrowRef 0.1142 0.1142 1 0.114218185
Pseudopotential 40.0140 0.2031 5 8.002795449
DeterminantRef::spoval 29.2577 0.3593 10215 0.002864186
Single-Particle Orbitals 28.8984 28.8984 122580 0.000235751
OneBodyJastrowRef 0.0821 0.0821 10215 0.000008039
ParticleSet:::update 7.7007 0.0297 10215 0.000753857
DTABOMPTarget::evaluate_e_virtual 6.8893 0.0094 10215 0.000674431
DTABOMPTarget::offload_e_virtual 6.8799 6.8799 10215 0.000673510
DTABOMPTarget::evaluate_ion_virtual 0.7816 0.0113 10215 0.000076517
DTABOMPTarget::offload_ion_virtual 0.7704 0.7704 10215 0.000075416
TwoBodyJastrowRef 2.7704 2.7704 10215 0.000271211
========== Throughput ============
Total throughput ( N_walkers * N_elec^3 / Total time ) = 1.60707e+11
Diffusion throughput ( N_walkers * N_elec^3 / Diffusion time ) = 2.56247e+11
Pseudopotential throughput ( N_walkers * N_elec^2 / Pseudopotential time ) = 9.05653e+07
