mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
Reference benchmark (#5063)
This commit is contained in:
Juerg Hutter
GitHub
parent
30cea4fbde
commit
af0c710417
3 changed files with 265 additions and 0 deletions
|
|
@ -13,5 +13,6 @@ PBE/GAPW/AE 30.2 845
|
|||
SCAN 14.2 249
|
||||
PBE0/ADMM 16.8 1306
|
||||
DC-SCAN 20.2 3525
|
||||
ccGRB-Q/SCAN 33.2 479
|
||||
|
||||
|
||||
|
|
|
|||
75
benchmarks/QS_reference/w64ccGRB.inp
Normal file
75
benchmarks/QS_reference/w64ccGRB.inp
Normal file
|
|
@ -0,0 +1,75 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H2O-64
|
||||
RUN_TYPE MD
|
||||
&TIMINGS
|
||||
THRESHOLD 0.001
|
||||
&END TIMINGS
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 10
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&MGRID
|
||||
CUTOFF 800
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.E-7
|
||||
MAX_SCF 10
|
||||
SCF_GUESS ATOMIC
|
||||
&OT ON
|
||||
MINIMIZER DIIS
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF
|
||||
EPS_SCF 1.E-7
|
||||
MAX_SCF 10
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART OFF
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&MGGA_C_R2SCAN
|
||||
&END MGGA_C_R2SCAN
|
||||
&MGGA_X_R2SCAN
|
||||
&END MGGA_X_R2SCAN
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 12.4138 12.4138 12.4138
|
||||
&END CELL
|
||||
&KIND H
|
||||
BASIS_SET ORB ccGRB-Q-q1
|
||||
POTENTIAL GTH-MGGA-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET ORB ccGRB-Q-q6
|
||||
POTENTIAL GTH-MGGA-q6
|
||||
&END KIND
|
||||
&TOPOLOGY
|
||||
COORD_FILE_FORMAT xyz
|
||||
COORD_FILE_NAME geom.xyz
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
189
benchmarks/QS_reference/w64ccGRB.ref
Normal file
189
benchmarks/QS_reference/w64ccGRB.ref
Normal file
|
|
@ -0,0 +1,189 @@
|
|||
CP2K| version string: CP2K version 2026.1 (Development Version)
|
||||
CP2K| source code revision number: 39a6033793
|
||||
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma a
|
||||
CP2K| ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius
|
||||
CP2K| libvori libbqb libtorch mimic libvdwxc hdf5 trexio libsmeagol
|
||||
CP2K| l greenx
|
||||
|
||||
GLOBAL| Total number of message passing processes 48
|
||||
GLOBAL| Number of threads for this process 2
|
||||
GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor
|
||||
|
||||
MD| ***************************************************************************
|
||||
MD| Step number 10
|
||||
MD| Time [fs] 5.000000
|
||||
MD| Conserved quantity [hartree] -0.110131201702E+04
|
||||
MD| ---------------------------------------------------------------------------
|
||||
MD| Instantaneous Averages
|
||||
MD| CPU time per MD step [s] 35.218158 47.869443
|
||||
MD| Energy drift per atom [K] -0.131390165988E+01 -0.698963310316E+00
|
||||
MD| Potential energy [hartree] -0.110158135777E+04 -0.110156769201E+04
|
||||
MD| Kinetic energy [hartree] 0.269340752994E+00 0.256042491407E+00
|
||||
MD| Temperature [K] 296.862064 282.204983
|
||||
MD| ***************************************************************************
|
||||
MD| Estimated peak process memory after this step [MiB] 692
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
- -
|
||||
- T I M I N G -
|
||||
- -
|
||||
-------------------------------------------------------------------------------
|
||||
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
|
||||
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
|
||||
CP2K 1 1.0 0.019 0.023 479.099 479.111
|
||||
qs_mol_dyn_low 1 2.0 0.020 0.020 478.890 478.902
|
||||
qs_forces 11 3.9 0.002 0.002 478.816 478.828
|
||||
qs_energies 11 4.9 0.002 0.003 442.333 442.396
|
||||
scf_env_do_scf 11 5.9 0.001 0.002 413.851 413.872
|
||||
velocity_verlet 10 3.0 0.002 0.002 372.446 372.457
|
||||
scf_env_do_scf_inner_loop 99 6.8 0.005 0.014 359.191 359.203
|
||||
rebuild_ks_matrix 110 8.5 0.001 0.001 227.840 228.878
|
||||
qs_ks_build_kohn_sham_matrix 110 9.5 0.030 0.039 227.839 228.877
|
||||
qs_ks_update_qs_env 112 7.8 0.002 0.002 197.044 197.946
|
||||
sum_up_and_integrate 110 10.5 0.008 0.011 169.438 169.692
|
||||
integrate_v_rspace 220 11.5 0.015 0.018 169.282 169.526
|
||||
qs_rho_update_rho_low 110 7.9 0.002 0.002 156.297 156.689
|
||||
calculate_rho_elec 220 8.9 0.210 0.232 156.295 156.687
|
||||
grid_integrate_task_list 220 12.5 140.219 147.201 140.219 147.201
|
||||
grid_collocate_task_list 220 9.9 123.134 131.477 123.134 131.477
|
||||
dbcsr_multiply_generic 1975 12.5 0.135 0.160 71.642 73.450
|
||||
multiply_cannon 1975 13.5 0.258 0.349 55.160 58.975
|
||||
multiply_cannon_loop 1975 14.5 0.279 0.348 52.039 57.039
|
||||
init_scf_loop 13 6.8 0.001 0.001 54.630 54.638
|
||||
multiply_cannon_multrec 23700 15.5 30.767 51.243 30.787 51.262
|
||||
mp_waitall_1 182288 16.5 20.746 51.062 20.746 51.062
|
||||
qs_scf_new_mos 99 7.8 0.001 0.003 47.097 48.519
|
||||
qs_scf_loop_do_ot 99 8.8 0.001 0.002 47.096 48.517
|
||||
multiply_cannon_metrocomm3 23700 15.5 0.074 0.081 15.797 46.330
|
||||
ot_scf_mini 99 9.8 0.003 0.003 42.776 44.032
|
||||
fft_wrap_pw1pw2 2871 12.6 0.122 0.152 41.986 43.782
|
||||
fft_wrap_pw1pw2_400 1551 13.9 1.712 1.887 36.891 38.622
|
||||
qs_vxc_create 110 10.5 0.004 0.005 37.743 37.950
|
||||
xc_vxc_pw_create 110 11.5 0.199 0.252 37.740 37.947
|
||||
density_rs2pw 220 9.9 0.017 0.019 28.646 35.958
|
||||
fft3d_ps 2871 14.6 14.807 15.986 31.881 33.324
|
||||
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 31.335 31.467
|
||||
ot_mini 99 10.8 0.001 0.001 25.690 27.038
|
||||
prepare_preconditioner 13 7.8 0.000 0.000 26.319 26.529
|
||||
make_preconditioner 13 8.8 0.000 0.001 26.319 26.529
|
||||
xc_rho_set_and_dset_create 110 12.5 0.263 0.323 24.080 25.772
|
||||
init_scf_run 11 5.9 0.000 0.000 23.815 23.825
|
||||
scf_env_initial_rho_setup 11 6.9 0.000 0.001 23.815 23.824
|
||||
transfer_rs2pw 891 10.8 0.024 0.033 16.101 23.518
|
||||
mp_waitany 19844 14.1 15.159 23.172 15.159 23.172
|
||||
wfi_extrapolate 11 7.9 0.002 0.002 21.786 21.787
|
||||
xc_pw_derive 660 13.5 0.018 0.021 19.453 21.364
|
||||
potential_pw2rs 220 12.5 0.028 0.031 19.402 19.753
|
||||
transfer_rs2pw_400 231 11.8 1.350 1.798 11.391 18.677
|
||||
make_full_inverse_cholesky 13 9.8 0.000 0.001 17.807 17.993
|
||||
mp_alltoall_d11v 2283 13.5 11.289 16.957 11.289 16.957
|
||||
apply_preconditioner_dbcsr 112 12.8 0.000 0.000 15.272 16.451
|
||||
apply_single 112 13.8 0.001 0.001 15.272 16.451
|
||||
xc_functional_eval 220 13.5 0.004 0.005 14.164 15.815
|
||||
libxc_lda_eval 220 14.5 14.148 15.801 14.160 15.812
|
||||
ot_diis_step 99 11.8 0.005 0.006 15.161 15.161
|
||||
rs_gather_matrices 220 12.5 1.066 1.291 9.280 15.066
|
||||
mp_alltoall_z22v 2871 16.6 12.407 14.961 12.407 14.961
|
||||
xc_pw_divergence 110 12.5 0.009 0.011 13.089 14.726
|
||||
multiply_cannon_metrocomm4 21725 15.5 0.092 0.117 4.602 12.389
|
||||
mp_irecv_dv 62105 16.0 4.643 12.385 4.643 12.385
|
||||
transfer_pw2rs 891 13.4 0.028 0.038 11.855 11.896
|
||||
qs_ot_get_derivative 99 11.8 0.001 0.002 10.443 11.717
|
||||
cp_fm_cholesky_invert 13 10.8 11.168 11.211 11.168 11.211
|
||||
yz_to_x 1221 15.3 1.975 2.374 8.688 10.837
|
||||
make_m2s 3950 13.5 0.072 0.081 9.953 10.273
|
||||
mp_sum_l 9279 13.6 5.067 9.274 5.067 9.274
|
||||
make_images 3950 14.5 0.734 1.143 8.571 8.930
|
||||
make_full_single_inverse 13 9.8 0.002 0.003 7.885 8.086
|
||||
x_to_yz 1210 16.0 1.789 2.030 7.361 7.672
|
||||
transfer_pw2rs_400 231 14.3 3.143 3.414 6.507 6.754
|
||||
cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 6.539 6.554
|
||||
qs_ot_get_derivative_taylor 81 12.9 0.003 0.004 5.114 6.150
|
||||
cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 5.638 6.015
|
||||
mp_sum_d 3837 11.5 3.298 5.774 3.298 5.774
|
||||
qs_ot_get_p 112 10.5 0.001 0.002 3.745 5.453
|
||||
cp_fm_cholesky_decompose 26 10.6 5.275 5.362 5.275 5.362
|
||||
calculate_dm_sparse 110 9.7 0.001 0.002 4.805 5.290
|
||||
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 4.564 4.829
|
||||
rs_scatter_matrices 242 9.9 1.481 1.780 4.123 4.647
|
||||
dbcsr_dot 1040 12.2 0.447 0.495 2.215 4.289
|
||||
make_images_data 3950 15.5 0.057 0.070 3.529 4.119
|
||||
pw_gather_p 1441 14.1 3.490 3.731 3.490 3.731
|
||||
hybrid_alltoall_any 4089 16.4 0.289 1.555 3.073 3.593
|
||||
transfer_pw2rs_140 220 14.5 1.238 1.324 3.288 3.395
|
||||
pw_scatter_p 1430 15.1 2.982 3.382 2.982 3.382
|
||||
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.361 3.361
|
||||
transfer_rs2pw_140 220 11.9 1.136 1.370 3.147 3.298
|
||||
make_images_sizes 3950 15.5 0.005 0.006 2.536 3.183
|
||||
mp_alltoall_i44 3950 16.5 2.531 3.179 2.531 3.179
|
||||
pw_derive 990 13.8 2.904 3.176 2.904 3.176
|
||||
arnoldi_generalized_ev 13 10.8 0.001 0.001 3.044 3.087
|
||||
mp_alltoall_i22 607 13.6 1.709 2.928 1.709 2.928
|
||||
dbcsr_sym_matrix_vector_mult 1266 12.5 0.029 0.041 2.855 2.888
|
||||
fft_wrap_pw1pw2_140 440 13.2 0.084 0.111 2.543 2.785
|
||||
build_core_ppl_forces 11 5.9 2.474 2.781 2.474 2.781
|
||||
pw_poisson_solve 110 10.5 0.005 0.008 2.707 2.765
|
||||
gev_build_subspace 23 11.4 0.012 0.026 2.613 2.623
|
||||
copy_dbcsr_to_fm 139 10.8 0.004 0.005 1.657 2.436
|
||||
dbcsr_complete_redistribute 314 11.8 0.461 0.527 1.884 2.349
|
||||
pw_copy 2090 13.1 2.122 2.316 2.122 2.316
|
||||
make_basis_sm 13 9.4 0.001 0.001 2.302 2.310
|
||||
make_images_pack 3950 15.5 1.533 2.280 1.555 2.299
|
||||
build_core_hamiltonian_matrix 11 6.9 0.002 0.002 2.091 2.225
|
||||
ot_scf_init 13 7.8 0.002 0.002 2.116 2.131
|
||||
buffer_matrices_ensure_size 3950 14.5 1.359 1.995 1.359 1.995
|
||||
dbcsr_sym_matrix_vector_mult_l 1266 13.5 1.598 1.837 1.605 1.843
|
||||
reorthogonalize_vectors 10 9.0 0.000 0.000 1.809 1.816
|
||||
pw_poisson_set 111 11.4 0.009 0.012 1.702 1.760
|
||||
parallel_gemm_fm_cosma 95 8.9 1.694 1.752 1.694 1.752
|
||||
transfer_pw2rs_50 220 14.5 0.385 0.442 1.576 1.751
|
||||
copy_fm_to_dbcsr 175 10.8 0.001 0.002 1.303 1.723
|
||||
mp_allgather_i34 1975 14.5 1.319 1.670 1.319 1.670
|
||||
dbcsr_desymmetrize_deep 139 11.8 0.083 0.112 0.881 1.625
|
||||
fft_wrap_pw1pw2_50 440 13.2 0.016 0.018 1.451 1.553
|
||||
dbcsr_make_dense_low 8068 15.8 0.045 0.048 1.262 1.524
|
||||
rs_grid_zero 462 15.2 1.445 1.515 1.445 1.515
|
||||
qs_ot_get_orbitals 99 10.8 0.001 0.001 1.444 1.500
|
||||
make_dense_data 8068 16.8 1.139 1.368 1.193 1.453
|
||||
dbcsr_make_images_dense 3286 14.9 0.037 0.040 1.244 1.449
|
||||
build_core_ppl 11 7.9 1.313 1.443 1.313 1.443
|
||||
pw_axpy 1540 11.6 1.365 1.430 1.365 1.430
|
||||
qs_ot_get_derivative_diag 18 12.0 0.001 0.001 1.091 1.394
|
||||
mp_sendrecv_dv 20680 12.9 1.209 1.343 1.209 1.343
|
||||
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.186 1.319
|
||||
cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.211 1.306
|
||||
transfer_rs2pw_50 220 11.9 0.243 0.261 1.170 1.283
|
||||
compute_matrix_w 11 5.9 0.000 0.000 1.178 1.246
|
||||
calculate_w_matrix_ot 11 6.9 0.001 0.002 1.178 1.246
|
||||
build_core_ppnl_forces 11 5.9 1.143 1.240 1.143 1.240
|
||||
pw_copy_to_array 1441 14.1 1.048 1.231 1.048 1.231
|
||||
mp_sum_dv 7212 14.3 0.931 1.130 0.931 1.130
|
||||
fft_wrap_pw1pw2_20 440 13.2 0.005 0.006 0.979 1.049
|
||||
mp_irecv_dm3 5412 14.1 0.461 0.959 0.461 0.959
|
||||
transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.627 0.915
|
||||
transfer_dbcsr_to_fm 13 10.8 0.001 0.002 0.806 0.868
|
||||
pw_copy_from_array 1430 15.1 0.647 0.835 0.647 0.835
|
||||
mp_alltoall_z11v 440 16.2 0.771 0.816 0.771 0.816
|
||||
calculate_rho_core 11 7.9 0.051 0.058 0.671 0.812
|
||||
dbcsr_rep_row_to_rep_col_vec 1266 13.5 0.036 0.070 0.635 0.810
|
||||
cp_fm_uplo_to_full 46 13.0 0.578 0.800 0.578 0.800
|
||||
multiply_cannon_metrocomm1 23700 15.5 0.037 0.046 0.342 0.750
|
||||
build_kinetic_matrix_low 22 6.9 0.668 0.711 0.689 0.734
|
||||
calculate_ecore_overlap 22 5.9 0.000 0.001 0.437 0.728
|
||||
build_overlap_matrix_low 22 6.9 0.645 0.687 0.675 0.716
|
||||
external_control 109 7.3 0.001 0.002 0.180 0.702
|
||||
mp_bcast_b_src 129 8.9 0.179 0.702 0.179 0.702
|
||||
dbcsr_finalize 4461 13.7 0.031 0.059 0.531 0.685
|
||||
dbcsr_copy 4672 12.8 0.486 0.546 0.562 0.672
|
||||
dbcsr_merge_all 3948 15.0 0.077 0.143 0.477 0.618
|
||||
dbcsr_col_vec_to_rep_row 1800 14.0 0.023 0.032 0.411 0.602
|
||||
mp_isendrecv_dv 20680 15.5 0.199 0.596 0.199 0.596
|
||||
calculate_first_density_matrix 1 7.0 0.000 0.000 0.585 0.592
|
||||
qs_ot_p2m_diag 20 11.0 0.002 0.004 0.550 0.553
|
||||
evaluate_core_matrix_traces 110 8.5 0.001 0.001 0.537 0.539
|
||||
calculate_ptrace_kp 220 9.5 0.001 0.001 0.536 0.538
|
||||
qs_create_task_list 11 7.9 0.000 0.000 0.493 0.517
|
||||
generate_qs_task_list 11 8.9 0.221 0.255 0.493 0.517
|
||||
transfer_pw2rs_20 220 14.5 0.083 0.097 0.456 0.510
|
||||
dbcsr_add_wm_from_matrix 418 13.0 0.036 0.108 0.388 0.485
|
||||
-------------------------------------------------------------------------------
|
||||
Loading…
Add table
Add a link
Reference in a new issue