* Info: Detected 6 Lprof instances in isix03.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_gnr_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 59879 isix03.benchmarkcenter.megware.com {0-42,256-298}
[0] MPI startup(): 1 59880 isix03.benchmarkcenter.megware.com {43-85,299-341}
[0] MPI startup(): 2 59881 isix03.benchmarkcenter.megware.com {86-127,342-383}
[0] MPI startup(): 3 59895 isix03.benchmarkcenter.megware.com {128-170,384-426}
[0] MPI startup(): 4 59874 isix03.benchmarkcenter.megware.com {171-213,427-469}
[0] MPI startup(): 5 59875 isix03.benchmarkcenter.megware.com {214-255,470-511}
miniqmc not built from git repository
number of ranks : 6, 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 = 6
OpenMP threads = 42
Number of walkers per rank = 42
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 0.0854 0.0854 1 0.085374069
ParticleSet:::update 0.0000 0.0000 1 0.000003900
Total 89.6671 0.2944 1 89.667096315
Diffusion 57.5246 0.0347 5 11.504929674
Complete Updates 0.4435 0.0000 5 0.088696524
DeterminantRef::update 0.4434 0.4434 10 0.044344755
Current Gradient 2.1338 0.0250 30720 0.000069460
DeterminantRef::ratio 2.0975 2.0975 30720 0.000068278
OneBodyJastrowRef 0.0077 0.0077 30720 0.000000250
TwoBodyJastrowRef 0.0036 0.0036 30720 0.000000118
Kinetic Energy 0.6118 0.6112 5 0.122364215
OneBodyJastrowRef 0.0003 0.0003 5 0.000058866
TwoBodyJastrowRef 0.0003 0.0003 5 0.000066490
New Gradient 12.0750 0.0265 30720 0.000393067
DeterminantRef::ratio 0.1229 0.1229 30720 0.000004000
DeterminantRef::spovgl 11.0485 0.4028 30720 0.000359652
Single-Particle Orbitals 10.6457 10.6457 30720 0.000346540
OneBodyJastrowRef 0.0715 0.0715 30720 0.000002328
TwoBodyJastrowRef 0.8056 0.8056 30720 0.000026225
ParticleSet:::acceptMove 13.7667 0.0618 15371 0.000895626
DTAAOMPTarget::update_e_e 13.6364 13.6364 15371 0.000887149
DTABOMPTarget::update_ion_e 0.0685 0.0685 15371 0.000004457
ParticleSet:::computeNewPosDT 1.2021 0.0151 30720 0.000039131
DTAAOMPTarget::move_e_e 1.0362 1.0362 30720 0.000033729
DTABOMPTarget::move_ion_e 0.1508 0.1508 30720 0.000004909
ParticleSet:::donePbyP 0.0000 0.0000 5 0.000002363
Update 27.2570 0.0154 15371 0.001773273
DeterminantRef::update 25.9620 25.9620 15371 0.001689027
OneBodyJastrowRef 0.0023 0.0023 15371 0.000000152
TwoBodyJastrowRef 1.2772 1.2772 15371 0.000083092
Initialization 7.1340 3.7291 1 7.133955777
DeterminantRef::inverse 1.4347 1.4347 2 0.717356081
DeterminantRef::spovgl 1.5948 0.0956 2 0.797393367
Single-Particle Orbitals 1.4992 1.4992 6144 0.000244013
OneBodyJastrowRef 0.0160 0.0160 1 0.016011447
ParticleSet:::update 0.2117 0.1439 2 0.105856847
DTAAOMPTarget::evaluate_e_e 0.0465 0.0465 1 0.046538170
DTABOMPTarget::evaluate_ion_e 0.0212 0.0047 1 0.021230565
DTABOMPTarget::offload_ion_e 0.0165 0.0165 1 0.016526313
TwoBodyJastrowRef 0.1476 0.1476 1 0.147593580
Pseudopotential 24.7140 0.1004 5 4.942808981
DeterminantRef::spoval 16.2636 0.3673 10215 0.001592127
Single-Particle Orbitals 15.8963 15.8963 122580 0.000129681
OneBodyJastrowRef 0.0441 0.0441 10215 0.000004315
ParticleSet:::update 6.5105 0.0244 10215 0.000637351
DTABOMPTarget::evaluate_e_virtual 5.8336 0.0087 10215 0.000571083
DTABOMPTarget::offload_e_virtual 5.8249 5.8249 10215 0.000570234
DTABOMPTarget::evaluate_ion_virtual 0.6525 0.0054 10215 0.000063878
DTABOMPTarget::offload_ion_virtual 0.6471 0.6471 10215 0.000063352
TwoBodyJastrowRef 1.7955 1.7955 10215 0.000175767
========== Throughput ============
Total throughput ( N_walkers * N_elec^3 / Total time ) = 6.5181e+11
Diffusion throughput ( N_walkers * N_elec^3 / Diffusion time ) = 1.01602e+12
Pseudopotential throughput ( N_walkers * N_elec^2 / Pseudopotential time ) = 3.8491e+08
Your experiment path is /home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_GNR/173-773-5521/intel/miniqmc/run/oneview_runs/compilers/gcc_3/oneview_results_1737743564/tools/lprof_npsu_run_0 #
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