== li_exchange_equilibrium (Spinach /Users/alexej/Documents/PROG/spynach-spinach) -> /Users/alexej/Documents/PROG/spynach/comparison/runs/li_exchange_equilibrium/spinach Running startup checks... [...ison > li_exchange_equilibrium_spinach > create ] scratch location: /Users/alexej/Documents/PROG/spynach-spinach/scratch [..._exchange_equilibrium_spinach > create > banner ] [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = SPINACH v2.13 = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = author list = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = documentation = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = book = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = MIT License = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] [...hange_equilibrium_spinach > create > tolerances ] Drop interaction tensors with 2-norms below (Hz) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop Liouvillian elements with norm below (rad/s) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop relaxation superoperator elements with norm below (Hz) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop propagator elements with norm below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop subspaces with populations below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop irreps with populations below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Steady state convergence tolerance 1.00000000e-08 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of time steps in ZTE sample 32 (safe default) [...hange_equilibrium_spinach > create > tolerances ] ZTE track drop threshold 1.00000000e-24 (safe default) [...hange_equilibrium_spinach > create > tolerances ] ZTE off for state vector densities above 0.5 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop dipolar couplings over more than (Angstrom) 100 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Krylov propagation for dimensions above 10000 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Basis set printing hush threshold 256 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Collect small subspaces into bundles of dimension 1000 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Force sparse algebra for matrix density below 0.15 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Force full algebra for matrix dimension below 200 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Rel. acc. for the elements of Redfield superoperator 1.00000000e-04 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Matrix exponential differentiation algorithm auxmat (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of PBC images for DD couplings in PBC systems 2 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of days before a cache record is deleted 365 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Planck constant (hbar) 1.05457182e-34 [...hange_equilibrium_spinach > create > tolerances ] Boltzmann constant (k) 1.38064900e-23 [...hange_equilibrium_spinach > create > tolerances ] Free electron g-factor 2.00231930e+00 [...hange_equilibrium_spinach > create > tolerances ] Vacuum permeability 1.25663706e-06 [...hange_equilibrium_spinach > create > tolerances ] Bohr magneton 9.27401007e-24 [...ison > li_exchange_equilibrium_spinach > create ] job identifier: bb6ebfd6e3fc19482e91b441e9e050a4 [...ison > li_exchange_equilibrium_spinach > create ] random number generator shuffled [...ison > li_exchange_equilibrium_spinach > create ] a running Spinach parallel pool found: [...ison > li_exchange_equilibrium_spinach > create ] > parallel profile: Processes [...ison > li_exchange_equilibrium_spinach > create ] > job identifier: 76d89cbcff75b94c1c58419eeaee3e32 [...ison > li_exchange_equilibrium_spinach > create ] > worker processes: 11 [...ison > li_exchange_equilibrium_spinach > create ] WARNING - this pool will be re-used [...ison > li_exchange_equilibrium_spinach > create ] parallel pool ValueStore cleared. [..._exchange_equilibrium_spinach > create > banner ] [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = SPIN SYSTEM = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] [...ison > li_exchange_equilibrium_spinach > create ] a total of 2 particles in the simulation, of which 0 have a zero spin. [...ison > li_exchange_equilibrium_spinach > create ] magnetic induction of 1.93 Tesla (-82.175 MHz proton frequency, 54.088 GHz electron frequency). [...e_equilibrium_spinach > create > summary_zeeman ] summary of Zeeman tensors and their anisotropies (ppm for nuclei, g-tensor for electrons) [...e_equilibrium_spinach > create > summary_zeeman ] ======================================================================================================= [...e_equilibrium_spinach > create > summary_zeeman ] # Spin 2S+1 Matrix Tr/3 norm[rank1] norm[rank2] [...e_equilibrium_spinach > create > summary_zeeman ] ------------------------------------------------------------------------------------------------------- [...e_equilibrium_spinach > create > summary_zeeman ] 1 7Li 4 -2.350000e+01 +0.000000e+00 +0.000000e+00 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 -2.350000e+01 +0.000000e+00 -1.0000e+00 +0.0000e+00 +4.5000e+01 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 +0.000000e+00 +4.400000e+01 [...e_equilibrium_spinach > create > summary_zeeman ] [...e_equilibrium_spinach > create > summary_zeeman ] 2 7Li 4 -6.850000e+01 +0.000000e+00 +0.000000e+00 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 -6.850000e+01 +0.000000e+00 -1.0000e+00 +0.0000e+00 +1.3500e+02 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 +0.000000e+00 +1.340000e+02 [...e_equilibrium_spinach > create > summary_zeeman ] ======================================================================================================= [...ison > li_exchange_equilibrium_spinach > create ] WARNING - no giant spin terms supplied, zeros assumed. [...quilibrium_spinach > create > summary_chemistry ] chemical subsystem 1 contains spins: 1 [...quilibrium_spinach > create > summary_chemistry ] chemical subsystem 2 contains spins: 2 [...quilibrium_spinach > create > summary_chemistry ] inter-subsystem reaction rates: [...quilibrium_spinach > create > summary_chemistry ] =============================== [...quilibrium_spinach > create > summary_chemistry ] N(from) N(to) Rate(Hz) [...quilibrium_spinach > create > summary_chemistry ] ------------------------------- [...quilibrium_spinach > create > summary_chemistry ] 1 2 +5.000e+01 [...quilibrium_spinach > create > summary_chemistry ] 2 1 +9.500e+02 [...quilibrium_spinach > create > summary_chemistry ] =============================== [...ison > li_exchange_equilibrium_spinach > create ] initializing interaction arrays... [...ison > li_exchange_equilibrium_spinach > create ] WARNING - no coordinates given, point dipolar interactions assumed to be zero. [...ison > li_exchange_equilibrium_spinach > create ] processing coupling data... [...quilibrium_spinach > create > summary_couplings ] summary of coupling tensors and their anisotropies (Hz) [...quilibrium_spinach > create > summary_couplings ] ====================================================================================================== [...quilibrium_spinach > create > summary_couplings ] Spin A Spin B Matrix Tr/3 norm[rank1] norm[rank2] [...quilibrium_spinach > create > summary_couplings ] ------------------------------------------------------------------------------------------------------ [...quilibrium_spinach > create > summary_couplings ] 1 1 -2.500000e+03 +0.000000e+00 +0.000000e+00 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 -2.500000e+03 +0.000000e+00 +0.0000e+00 +0.0000e+00 +5.0000e+03 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 +0.000000e+00 +5.000000e+03 [...quilibrium_spinach > create > summary_couplings ] [...quilibrium_spinach > create > summary_couplings ] 2 2 -7.500000e+03 +0.000000e+00 +0.000000e+00 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 -7.500000e+03 +0.000000e+00 +0.0000e+00 +0.0000e+00 +1.5000e+04 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 +0.000000e+00 +1.500000e+04 [...quilibrium_spinach > create > summary_couplings ] ====================================================================================================== [...ison > li_exchange_equilibrium_spinach > create ] spin temperature: 298 Kelvin [...ison > li_exchange_equilibrium_spinach > create ] relaxation theory 1: redfield [...ison > li_exchange_equilibrium_spinach > create ] chemical subsystem 1, rotational correlation time(s): 1e-09 seconds [...ison > li_exchange_equilibrium_spinach > create ] chemical subsystem 2, rotational correlation time(s): 1e-09 seconds [...ison > li_exchange_equilibrium_spinach > create ] terms to keep in the relaxation superoperator: secular [...ison > li_exchange_equilibrium_spinach > create ] action to take on dynamic frequency shifts: ignore [...ison > li_exchange_equilibrium_spinach > create ] thermalisation method: zero create 0.8 s [...i_exchange_equilibrium_spinach > basis > banner ] [...i_exchange_equilibrium_spinach > basis > banner ] ============================================ [...i_exchange_equilibrium_spinach > basis > banner ] = = [...i_exchange_equilibrium_spinach > basis > banner ] = BASIS SET = [...i_exchange_equilibrium_spinach > basis > banner ] = = [...i_exchange_equilibrium_spinach > basis > banner ] ============================================ [...i_exchange_equilibrium_spinach > basis > banner ] [...quilibrium_spinach > basis > summary_basis_opts ] spherical tensor basis set using Liouville space matrix formalism. [...quilibrium_spinach > basis > summary_basis_opts ] starting with complete basis set on all spins... [...rison > li_exchange_equilibrium_spinach > basis ] coupling tensors with norm below 1e-10 Hz will be ignored. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 1, 1 spins: [...rison > li_exchange_equilibrium_spinach > basis ] keeping 1 subgraphs with 1 spins each. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 2, 1 spins: [...rison > li_exchange_equilibrium_spinach > basis ] keeping 1 subgraphs with 1 spins each. [...rison > li_exchange_equilibrium_spinach > basis ] building basis set descriptor... [...rison > li_exchange_equilibrium_spinach > basis ] eliminating redundant states... [...rison > li_exchange_equilibrium_spinach > basis ] sorting the basis... [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 1: 15 states. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 2: 15 states. [...nge_equilibrium_spinach > basis > summary_basis ] final basis set summary (L,M quantum numbers in irreducible spherical tensor products). [...nge_equilibrium_spinach > basis > summary_basis ] N 1 2 [...nge_equilibrium_spinach > basis > summary_basis ] 1 (0,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 2 (0,0) (1,1) [...nge_equilibrium_spinach > basis > summary_basis ] 3 (0,0) (1,0) [...nge_equilibrium_spinach > basis > summary_basis ] 4 (0,0) (1,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 5 (0,0) (2,2) [...nge_equilibrium_spinach > basis > summary_basis ] 6 (0,0) (2,1) [...nge_equilibrium_spinach > basis > summary_basis ] 7 (0,0) (2,0) [...nge_equilibrium_spinach > basis > summary_basis ] 8 (0,0) (2,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 9 (0,0) (2,-2) [...nge_equilibrium_spinach > basis > summary_basis ] 10 (0,0) (3,3) [...nge_equilibrium_spinach > basis > summary_basis ] 11 (0,0) (3,2) [...nge_equilibrium_spinach > basis > summary_basis ] 12 (0,0) (3,1) [...nge_equilibrium_spinach > basis > summary_basis ] 13 (0,0) (3,0) [...nge_equilibrium_spinach > basis > summary_basis ] 14 (0,0) (3,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 15 (0,0) (3,-2) [...nge_equilibrium_spinach > basis > summary_basis ] 16 (0,0) (3,-3) [...nge_equilibrium_spinach > basis > summary_basis ] 17 (1,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 18 (1,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 19 (1,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 20 (2,2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 21 (2,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 22 (2,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 23 (2,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 24 (2,-2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 25 (3,3) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 26 (3,2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 27 (3,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 28 (3,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 29 (3,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 30 (3,-2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 31 (3,-3) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] [...nge_equilibrium_spinach > basis > summary_basis ] state space dimension 31 (12.1094% of the full state space). [...exchange_equilibrium_spinach > basis > symmetry ] no symmetry information available. [...rison > li_exchange_equilibrium_spinach > basis ] caching Lie structure tables... basis 0.2 s [...ison > li_exchange_equilibrium_spinach > assume ] lab frame assumption set - no assumptions: [...ison > li_exchange_equilibrium_spinach > assume ] laboratory frame simulation for electrons, [...ison > li_exchange_equilibrium_spinach > assume ] laboratory frame simulation for nuclei, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for electron Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for nuclear Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for giant spin model interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for all couplings. [...> li_exchange_equilibrium_spinach > hamiltonian ] building Hamiltonian descriptor... [...> li_exchange_equilibrium_spinach > hamiltonian ] complete isotropic Zeeman interaction for spin 1... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x -31938487.3442 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] complete isotropic Zeeman interaction for spin 2... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x -31938487.3442 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] 2 unique operators in the Hamiltonian descriptor. [...> li_exchange_equilibrium_spinach > hamiltonian ] building individual operators... [...equilibrium_spinach > hamiltonian > parfor/spmd ] 2/2 operators done, 19.1819 operators per second. [...> li_exchange_equilibrium_spinach > hamiltonian ] average worker process received 0.016718 MB and sent back 0.00032286 MB [...> li_exchange_equilibrium_spinach > hamiltonian ] operator construction took 0.12072 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] operator array footprint: 1.6987e-06 GB [...> li_exchange_equilibrium_spinach > hamiltonian ] assembling the Hamiltonian... [...> li_exchange_equilibrium_spinach > hamiltonian ] Hamiltonian assembly took 0.0026761 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] WARNING - only the isotropic part has been returned. [...> li_exchange_equilibrium_spinach > hamiltonian ] memory footprint of I array: 7.16e-06 GB [...ison > li_exchange_equilibrium_spinach > assume ] generic high-field NMR assumption set: [...ison > li_exchange_equilibrium_spinach > assume ] rotating frame approximation for electrons, [...ison > li_exchange_equilibrium_spinach > assume ] rotating frame approximation for nuclei, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for electron Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for nuclear Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for giant spin model interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular coupling terms for spins belonging to the same species, [...ison > li_exchange_equilibrium_spinach > assume ] weak coupling terms for spins belonging to different species, [...ison > li_exchange_equilibrium_spinach > assume ] secular coupling terms for quadratic couplings. [...> li_exchange_equilibrium_spinach > hamiltonian ] building Hamiltonian descriptor... [...> li_exchange_equilibrium_spinach > hamiltonian ] offset isotropic Zeeman interaction for spin 1... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x 31.9385 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] offset isotropic Zeeman interaction for spin 2... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x 31.9385 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] 2 unique operators in the Hamiltonian descriptor. [...> li_exchange_equilibrium_spinach > hamiltonian ] building individual operators... [...equilibrium_spinach > hamiltonian > parfor/spmd ] 2/2 operators done, 74.4134 operators per second. [...> li_exchange_equilibrium_spinach > hamiltonian ] average worker process received 0.016718 MB and sent back 0.00044355 MB [...> li_exchange_equilibrium_spinach > hamiltonian ] operator construction took 0.03047 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] operator array footprint: 2.9951e-06 GB [...> li_exchange_equilibrium_spinach > hamiltonian ] assembling the Hamiltonian... [...> li_exchange_equilibrium_spinach > hamiltonian ] Hamiltonian assembly took 0.001283 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] WARNING - only the isotropic part has been returned. [...> li_exchange_equilibrium_spinach > hamiltonian ] memory footprint of I array: 7.16e-06 GB hamiltonian 0.3 s [...n > li_exchange_equilibrium_spinach > evolution ] trying to reduce the problem dimension... [...n > li_exchange_equilibrium_spinach > evolution ] destination state screening is not applicable. [...change_equilibrium_spinach > evolution > reduce ] no permutation symmetry information has been supplied. [...change_equilibrium_spinach > evolution > reduce ] attempting zero track elimination... [..._equilibrium_spinach > evolution > reduce > zte ] dropping states with amplitudes below 1e-24 within the first 0.015424 seconds. [..._equilibrium_spinach > evolution > reduce > zte ] a maximum of 32 steps shall be taken, 0.000482 seconds each. [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 0, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 1, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] state space dimension reduced from 31 to 7 [...change_equilibrium_spinach > evolution > reduce ] path-tracing subspace #1... [...brium_spinach > evolution > reduce > path_trace ] small state space - path tracing skipped. [...n > li_exchange_equilibrium_spinach > evolution ] splitting the space... [...n > li_exchange_equilibrium_spinach > evolution ] evolving subspace 1 of 1... [...n > li_exchange_equilibrium_spinach > evolution ] dim(L)=7, rho stack size 1, 4 substeps in optimal stepping. [...n > li_exchange_equilibrium_spinach > evolution ] building the propagator... [...n > li_exchange_equilibrium_spinach > evolution ] propagating the system on CPU... [...n > li_exchange_equilibrium_spinach > evolution ] propagation finished. [...n > li_exchange_equilibrium_spinach > evolution ] recombining subspaces... [...n > li_exchange_equilibrium_spinach > evolution ] data retrieval finished. equilibrium 0.0 s [... > li_exchange_equilibrium_spinach > relaxation ] Redfield theory (rotational diffusion). [... > li_exchange_equilibrium_spinach > relaxation ] computing the lab frame Hamiltonian superoperator... [...hange_equilibrium_spinach > relaxation > assume ] lab frame assumption set - no assumptions: [...hange_equilibrium_spinach > relaxation > assume ] laboratory frame simulation for electrons, [...hange_equilibrium_spinach > relaxation > assume ] laboratory frame simulation for nuclei, [...hange_equilibrium_spinach > relaxation > assume ] all terms for electron Zeeman interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for nuclear Zeeman interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for giant spin model interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for all couplings. [..._equilibrium_spinach > relaxation > hamiltonian ] building Hamiltonian descriptor... [..._equilibrium_spinach > relaxation > hamiltonian ] complete isotropic Zeeman interaction for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] (Lz) x -31938487.3442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete anisotropic Zeeman interaction for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,+1]: -0.5*(Lp) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2, 0]: sqrt(2/3)*(Lz) x -1760.2442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,-1]: 0.5*(Lm) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete quadratic coupling for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2, 0) x +6.12372e+03 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete isotropic Zeeman interaction for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] (Lz) x -31938487.3442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete anisotropic Zeeman interaction for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,+1]: -0.5*(Lp) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2, 0]: sqrt(2/3)*(Lz) x -5280.7326 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,-1]: 0.5*(Lm) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete quadratic coupling for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2, 0) x +1.83712e+04 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] 16 unique operators in the Hamiltonian descriptor. [..._equilibrium_spinach > relaxation > hamiltonian ] building individual operators... [...pinach > relaxation > hamiltonian > parfor/spmd ] 16/16 operators done, 109.9743 operators per second. [..._equilibrium_spinach > relaxation > hamiltonian ] average worker process received 0.095726 MB and sent back 0.0032713 MB [..._equilibrium_spinach > relaxation > hamiltonian ] operator construction took 0.14924 seconds [..._equilibrium_spinach > relaxation > hamiltonian ] operator array footprint: 2.2084e-05 GB [..._equilibrium_spinach > relaxation > hamiltonian ] assembling the Hamiltonian... [..._equilibrium_spinach > relaxation > hamiltonian ] Hamiltonian assembly took 0.016586 seconds [..._equilibrium_spinach > relaxation > hamiltonian ] maximum spherical rank in the giant spin Hamiltonian: 0 [..._equilibrium_spinach > relaxation > hamiltonian ] memory footprint of I array: 7.16e-06 GB [..._equilibrium_spinach > relaxation > hamiltonian ] memory footprint of Q array: 4.717e-05 GB [... > li_exchange_equilibrium_spinach > relaxation ] parallel evaluation path... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+2, m=+0, p=+2, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+2, m=+0, p=+2, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+1, m=+0, p=+1, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+1, m=+0, p=+1, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+0, m=+0, p=+0, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+0, m=+0, p=+0, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-1, m=+0, p=-1, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-1, m=+0, p=-1, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-2, m=+0, p=-2, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-2, m=+0, p=-2, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] getting data from workers... [... > li_exchange_equilibrium_spinach > relaxation ] Redfield superoperator build time: 0.53376 seconds [... > li_exchange_equilibrium_spinach > relaxation ] full relaxation superoperator density 7.7003%, nnz 74, sparsity 1 [... > li_exchange_equilibrium_spinach > relaxation ] dynamic frequency shifts have been ignored. [... > li_exchange_equilibrium_spinach > relaxation ] secular approximation wrt Zeeman Hamiltonian... [... > li_exchange_equilibrium_spinach > relaxation ] non-secular cross-relaxation terms have been ignored. [... > li_exchange_equilibrium_spinach > relaxation ] thermalisation method: none, relaxation to unit state [... > li_exchange_equilibrium_spinach > relaxation ] final relaxation superoperator density 7.7003%, nnz(R)=74, sparsity 0 [... > li_exchange_equilibrium_spinach > relaxation ] memory footprint of the relaxation superoperator: 1.432e-05 GB relaxation 0.5 s [...n > li_exchange_equilibrium_spinach > evolution ] trying to reduce the problem dimension... [...n > li_exchange_equilibrium_spinach > evolution ] destination state screening is not applicable. [...change_equilibrium_spinach > evolution > reduce ] no permutation symmetry information has been supplied. [...change_equilibrium_spinach > evolution > reduce ] attempting zero track elimination... [..._equilibrium_spinach > evolution > reduce > zte ] dropping states with amplitudes below 1e-24 within the first 0.015232 seconds. [..._equilibrium_spinach > evolution > reduce > zte ] a maximum of 32 steps shall be taken, 0.00047601 seconds each. [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 0, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 1, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] state space dimension reduced from 31 to 7 [...change_equilibrium_spinach > evolution > reduce ] path-tracing subspace #1... [...brium_spinach > evolution > reduce > path_trace ] small state space - path tracing skipped. [...n > li_exchange_equilibrium_spinach > evolution ] splitting the space... [...n > li_exchange_equilibrium_spinach > evolution ] evolving subspace 1 of 1... [...n > li_exchange_equilibrium_spinach > evolution ] building the propagator... [...n > li_exchange_equilibrium_spinach > evolution ] propagating the system on CPU... [...n > li_exchange_equilibrium_spinach > evolution ] propagation finished. [...n > li_exchange_equilibrium_spinach > evolution ] recombining subspaces... [...n > li_exchange_equilibrium_spinach > evolution ] data retrieval finished. trajectory 0.1 s == li_exchange_equilibrium (Spinach /Users/alexej/Documents/PROG/spynach-spinach) -> /Users/alexej/Documents/PROG/spynach/comparison/runs/li_exchange_equilibrium/spinach Running startup checks... [...ison > li_exchange_equilibrium_spinach > create ] scratch location: /Users/alexej/Documents/PROG/spynach-spinach/scratch [..._exchange_equilibrium_spinach > create > banner ] [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = SPINACH v2.13 = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = author list = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = documentation = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = book = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = MIT License = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] [...hange_equilibrium_spinach > create > tolerances ] Drop interaction tensors with 2-norms below (Hz) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop Liouvillian elements with norm below (rad/s) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop relaxation superoperator elements with norm below (Hz) 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop propagator elements with norm below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop subspaces with populations below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop irreps with populations below 1.00000000e-10 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Steady state convergence tolerance 1.00000000e-08 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of time steps in ZTE sample 32 (safe default) [...hange_equilibrium_spinach > create > tolerances ] ZTE track drop threshold 1.00000000e-24 (safe default) [...hange_equilibrium_spinach > create > tolerances ] ZTE off for state vector densities above 0.5 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Drop dipolar couplings over more than (Angstrom) 100 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Krylov propagation for dimensions above 10000 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Basis set printing hush threshold 256 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Collect small subspaces into bundles of dimension 1000 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Force sparse algebra for matrix density below 0.15 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Force full algebra for matrix dimension below 200 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Rel. acc. for the elements of Redfield superoperator 1.00000000e-04 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Matrix exponential differentiation algorithm auxmat (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of PBC images for DD couplings in PBC systems 2 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Number of days before a cache record is deleted 365 (safe default) [...hange_equilibrium_spinach > create > tolerances ] Planck constant (hbar) 1.05457182e-34 [...hange_equilibrium_spinach > create > tolerances ] Boltzmann constant (k) 1.38064900e-23 [...hange_equilibrium_spinach > create > tolerances ] Free electron g-factor 2.00231930e+00 [...hange_equilibrium_spinach > create > tolerances ] Vacuum permeability 1.25663706e-06 [...hange_equilibrium_spinach > create > tolerances ] Bohr magneton 9.27401007e-24 [...ison > li_exchange_equilibrium_spinach > create ] job identifier: 2bcd3a12afc6c645ed1836d112d4fcd5 [...ison > li_exchange_equilibrium_spinach > create ] random number generator shuffled [...ison > li_exchange_equilibrium_spinach > create ] a running Spinach parallel pool found: [...ison > li_exchange_equilibrium_spinach > create ] > parallel profile: Processes [...ison > li_exchange_equilibrium_spinach > create ] > job identifier: 4eeb6af943e221a556f14be256709c6d [...ison > li_exchange_equilibrium_spinach > create ] > worker processes: 11 [...ison > li_exchange_equilibrium_spinach > create ] WARNING - this pool will be re-used [...ison > li_exchange_equilibrium_spinach > create ] parallel pool ValueStore cleared. [..._exchange_equilibrium_spinach > create > banner ] [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] = SPIN SYSTEM = [..._exchange_equilibrium_spinach > create > banner ] = = [..._exchange_equilibrium_spinach > create > banner ] ============================================ [..._exchange_equilibrium_spinach > create > banner ] [...ison > li_exchange_equilibrium_spinach > create ] a total of 2 particles in the simulation, of which 0 have a zero spin. [...ison > li_exchange_equilibrium_spinach > create ] magnetic induction of 1.93 Tesla (-82.175 MHz proton frequency, 54.088 GHz electron frequency). [...e_equilibrium_spinach > create > summary_zeeman ] summary of Zeeman tensors and their anisotropies (ppm for nuclei, g-tensor for electrons) [...e_equilibrium_spinach > create > summary_zeeman ] ======================================================================================================= [...e_equilibrium_spinach > create > summary_zeeman ] # Spin 2S+1 Matrix Tr/3 norm[rank1] norm[rank2] [...e_equilibrium_spinach > create > summary_zeeman ] ------------------------------------------------------------------------------------------------------- [...e_equilibrium_spinach > create > summary_zeeman ] 1 7Li 4 -2.350000e+01 +0.000000e+00 +0.000000e+00 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 -2.350000e+01 +0.000000e+00 -1.0000e+00 +0.0000e+00 +4.5000e+01 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 +0.000000e+00 +4.400000e+01 [...e_equilibrium_spinach > create > summary_zeeman ] [...e_equilibrium_spinach > create > summary_zeeman ] 2 7Li 4 -6.850000e+01 +0.000000e+00 +0.000000e+00 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 -6.850000e+01 +0.000000e+00 -1.0000e+00 +0.0000e+00 +1.3500e+02 [...e_equilibrium_spinach > create > summary_zeeman ] +0.000000e+00 +0.000000e+00 +1.340000e+02 [...e_equilibrium_spinach > create > summary_zeeman ] ======================================================================================================= [...ison > li_exchange_equilibrium_spinach > create ] WARNING - no giant spin terms supplied, zeros assumed. [...quilibrium_spinach > create > summary_chemistry ] chemical subsystem 1 contains spins: 1 [...quilibrium_spinach > create > summary_chemistry ] chemical subsystem 2 contains spins: 2 [...quilibrium_spinach > create > summary_chemistry ] inter-subsystem reaction rates: [...quilibrium_spinach > create > summary_chemistry ] =============================== [...quilibrium_spinach > create > summary_chemistry ] N(from) N(to) Rate(Hz) [...quilibrium_spinach > create > summary_chemistry ] ------------------------------- [...quilibrium_spinach > create > summary_chemistry ] 1 2 +5.000e+01 [...quilibrium_spinach > create > summary_chemistry ] 2 1 +9.500e+02 [...quilibrium_spinach > create > summary_chemistry ] =============================== [...ison > li_exchange_equilibrium_spinach > create ] initializing interaction arrays... [...ison > li_exchange_equilibrium_spinach > create ] WARNING - no coordinates given, point dipolar interactions assumed to be zero. [...ison > li_exchange_equilibrium_spinach > create ] processing coupling data... [...quilibrium_spinach > create > summary_couplings ] summary of coupling tensors and their anisotropies (Hz) [...quilibrium_spinach > create > summary_couplings ] ====================================================================================================== [...quilibrium_spinach > create > summary_couplings ] Spin A Spin B Matrix Tr/3 norm[rank1] norm[rank2] [...quilibrium_spinach > create > summary_couplings ] ------------------------------------------------------------------------------------------------------ [...quilibrium_spinach > create > summary_couplings ] 1 1 -2.500000e+03 +0.000000e+00 +0.000000e+00 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 -2.500000e+03 +0.000000e+00 +0.0000e+00 +0.0000e+00 +5.0000e+03 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 +0.000000e+00 +5.000000e+03 [...quilibrium_spinach > create > summary_couplings ] [...quilibrium_spinach > create > summary_couplings ] 2 2 -7.500000e+03 +0.000000e+00 +0.000000e+00 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 -7.500000e+03 +0.000000e+00 +0.0000e+00 +0.0000e+00 +1.5000e+04 [...quilibrium_spinach > create > summary_couplings ] +0.000000e+00 +0.000000e+00 +1.500000e+04 [...quilibrium_spinach > create > summary_couplings ] ====================================================================================================== [...ison > li_exchange_equilibrium_spinach > create ] spin temperature: 298 Kelvin [...ison > li_exchange_equilibrium_spinach > create ] relaxation theory 1: redfield [...ison > li_exchange_equilibrium_spinach > create ] chemical subsystem 1, rotational correlation time(s): 1e-09 seconds [...ison > li_exchange_equilibrium_spinach > create ] chemical subsystem 2, rotational correlation time(s): 1e-09 seconds [...ison > li_exchange_equilibrium_spinach > create ] terms to keep in the relaxation superoperator: secular [...ison > li_exchange_equilibrium_spinach > create ] action to take on dynamic frequency shifts: ignore [...ison > li_exchange_equilibrium_spinach > create ] thermalisation method: zero create 0.7 s [...i_exchange_equilibrium_spinach > basis > banner ] [...i_exchange_equilibrium_spinach > basis > banner ] ============================================ [...i_exchange_equilibrium_spinach > basis > banner ] = = [...i_exchange_equilibrium_spinach > basis > banner ] = BASIS SET = [...i_exchange_equilibrium_spinach > basis > banner ] = = [...i_exchange_equilibrium_spinach > basis > banner ] ============================================ [...i_exchange_equilibrium_spinach > basis > banner ] [...quilibrium_spinach > basis > summary_basis_opts ] spherical tensor basis set using Liouville space matrix formalism. [...quilibrium_spinach > basis > summary_basis_opts ] starting with complete basis set on all spins... [...rison > li_exchange_equilibrium_spinach > basis ] coupling tensors with norm below 1e-10 Hz will be ignored. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 1, 1 spins: [...rison > li_exchange_equilibrium_spinach > basis ] keeping 1 subgraphs with 1 spins each. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 2, 1 spins: [...rison > li_exchange_equilibrium_spinach > basis ] keeping 1 subgraphs with 1 spins each. [...rison > li_exchange_equilibrium_spinach > basis ] building basis set descriptor... [...rison > li_exchange_equilibrium_spinach > basis ] eliminating redundant states... [...rison > li_exchange_equilibrium_spinach > basis ] sorting the basis... [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 1: 15 states. [...rison > li_exchange_equilibrium_spinach > basis ] chemical substance 2: 15 states. [...nge_equilibrium_spinach > basis > summary_basis ] final basis set summary (L,M quantum numbers in irreducible spherical tensor products). [...nge_equilibrium_spinach > basis > summary_basis ] N 1 2 [...nge_equilibrium_spinach > basis > summary_basis ] 1 (0,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 2 (0,0) (1,1) [...nge_equilibrium_spinach > basis > summary_basis ] 3 (0,0) (1,0) [...nge_equilibrium_spinach > basis > summary_basis ] 4 (0,0) (1,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 5 (0,0) (2,2) [...nge_equilibrium_spinach > basis > summary_basis ] 6 (0,0) (2,1) [...nge_equilibrium_spinach > basis > summary_basis ] 7 (0,0) (2,0) [...nge_equilibrium_spinach > basis > summary_basis ] 8 (0,0) (2,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 9 (0,0) (2,-2) [...nge_equilibrium_spinach > basis > summary_basis ] 10 (0,0) (3,3) [...nge_equilibrium_spinach > basis > summary_basis ] 11 (0,0) (3,2) [...nge_equilibrium_spinach > basis > summary_basis ] 12 (0,0) (3,1) [...nge_equilibrium_spinach > basis > summary_basis ] 13 (0,0) (3,0) [...nge_equilibrium_spinach > basis > summary_basis ] 14 (0,0) (3,-1) [...nge_equilibrium_spinach > basis > summary_basis ] 15 (0,0) (3,-2) [...nge_equilibrium_spinach > basis > summary_basis ] 16 (0,0) (3,-3) [...nge_equilibrium_spinach > basis > summary_basis ] 17 (1,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 18 (1,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 19 (1,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 20 (2,2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 21 (2,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 22 (2,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 23 (2,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 24 (2,-2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 25 (3,3) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 26 (3,2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 27 (3,1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 28 (3,0) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 29 (3,-1) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 30 (3,-2) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] 31 (3,-3) (0,0) [...nge_equilibrium_spinach > basis > summary_basis ] [...nge_equilibrium_spinach > basis > summary_basis ] state space dimension 31 (12.1094% of the full state space). [...exchange_equilibrium_spinach > basis > symmetry ] no symmetry information available. [...rison > li_exchange_equilibrium_spinach > basis ] caching Lie structure tables... basis 0.2 s [...ison > li_exchange_equilibrium_spinach > assume ] lab frame assumption set - no assumptions: [...ison > li_exchange_equilibrium_spinach > assume ] laboratory frame simulation for electrons, [...ison > li_exchange_equilibrium_spinach > assume ] laboratory frame simulation for nuclei, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for electron Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for nuclear Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for giant spin model interactions, [...ison > li_exchange_equilibrium_spinach > assume ] all terms for all couplings. [...> li_exchange_equilibrium_spinach > hamiltonian ] building Hamiltonian descriptor... [...> li_exchange_equilibrium_spinach > hamiltonian ] complete isotropic Zeeman interaction for spin 1... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x -31938487.3442 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] complete isotropic Zeeman interaction for spin 2... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x -31938487.3442 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] 2 unique operators in the Hamiltonian descriptor. [...> li_exchange_equilibrium_spinach > hamiltonian ] building individual operators... [...equilibrium_spinach > hamiltonian > parfor/spmd ] 2/2 operators done, 30.7316 operators per second. [...> li_exchange_equilibrium_spinach > hamiltonian ] average worker process received 0.016718 MB and sent back 0.00032286 MB [...> li_exchange_equilibrium_spinach > hamiltonian ] operator construction took 0.075414 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] operator array footprint: 1.6987e-06 GB [...> li_exchange_equilibrium_spinach > hamiltonian ] assembling the Hamiltonian... [...> li_exchange_equilibrium_spinach > hamiltonian ] Hamiltonian assembly took 0.0024761 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] WARNING - only the isotropic part has been returned. [...> li_exchange_equilibrium_spinach > hamiltonian ] memory footprint of I array: 7.16e-06 GB [...ison > li_exchange_equilibrium_spinach > assume ] generic high-field NMR assumption set: [...ison > li_exchange_equilibrium_spinach > assume ] rotating frame approximation for electrons, [...ison > li_exchange_equilibrium_spinach > assume ] rotating frame approximation for nuclei, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for electron Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for nuclear Zeeman interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular terms for giant spin model interactions, [...ison > li_exchange_equilibrium_spinach > assume ] secular coupling terms for spins belonging to the same species, [...ison > li_exchange_equilibrium_spinach > assume ] weak coupling terms for spins belonging to different species, [...ison > li_exchange_equilibrium_spinach > assume ] secular coupling terms for quadratic couplings. [...> li_exchange_equilibrium_spinach > hamiltonian ] building Hamiltonian descriptor... [...> li_exchange_equilibrium_spinach > hamiltonian ] offset isotropic Zeeman interaction for spin 1... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x 31.9385 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] offset isotropic Zeeman interaction for spin 2... [...> li_exchange_equilibrium_spinach > hamiltonian ] (Lz) x 31.9385 Hz [...> li_exchange_equilibrium_spinach > hamiltonian ] 2 unique operators in the Hamiltonian descriptor. [...> li_exchange_equilibrium_spinach > hamiltonian ] building individual operators... [...equilibrium_spinach > hamiltonian > parfor/spmd ] 2/2 operators done, 55.8247 operators per second. [...> li_exchange_equilibrium_spinach > hamiltonian ] average worker process received 0.016718 MB and sent back 0.00044355 MB [...> li_exchange_equilibrium_spinach > hamiltonian ] operator construction took 0.040472 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] operator array footprint: 2.9951e-06 GB [...> li_exchange_equilibrium_spinach > hamiltonian ] assembling the Hamiltonian... [...> li_exchange_equilibrium_spinach > hamiltonian ] Hamiltonian assembly took 0.0012262 seconds [...> li_exchange_equilibrium_spinach > hamiltonian ] WARNING - only the isotropic part has been returned. [...> li_exchange_equilibrium_spinach > hamiltonian ] memory footprint of I array: 7.16e-06 GB hamiltonian 0.3 s [...n > li_exchange_equilibrium_spinach > evolution ] trying to reduce the problem dimension... [...n > li_exchange_equilibrium_spinach > evolution ] destination state screening is not applicable. [...change_equilibrium_spinach > evolution > reduce ] no permutation symmetry information has been supplied. [...change_equilibrium_spinach > evolution > reduce ] attempting zero track elimination... [..._equilibrium_spinach > evolution > reduce > zte ] dropping states with amplitudes below 1e-24 within the first 0.015424 seconds. [..._equilibrium_spinach > evolution > reduce > zte ] a maximum of 32 steps shall be taken, 0.000482 seconds each. [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 0, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 1, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] state space dimension reduced from 31 to 7 [...change_equilibrium_spinach > evolution > reduce ] path-tracing subspace #1... [...brium_spinach > evolution > reduce > path_trace ] small state space - path tracing skipped. [...n > li_exchange_equilibrium_spinach > evolution ] splitting the space... [...n > li_exchange_equilibrium_spinach > evolution ] evolving subspace 1 of 1... [...n > li_exchange_equilibrium_spinach > evolution ] dim(L)=7, rho stack size 1, 4 substeps in optimal stepping. [...n > li_exchange_equilibrium_spinach > evolution ] building the propagator... [...n > li_exchange_equilibrium_spinach > evolution ] propagating the system on CPU... [...n > li_exchange_equilibrium_spinach > evolution ] propagation finished. [...n > li_exchange_equilibrium_spinach > evolution ] recombining subspaces... [...n > li_exchange_equilibrium_spinach > evolution ] data retrieval finished. equilibrium 0.0 s [... > li_exchange_equilibrium_spinach > relaxation ] Redfield theory (rotational diffusion). [... > li_exchange_equilibrium_spinach > relaxation ] computing the lab frame Hamiltonian superoperator... [...hange_equilibrium_spinach > relaxation > assume ] lab frame assumption set - no assumptions: [...hange_equilibrium_spinach > relaxation > assume ] laboratory frame simulation for electrons, [...hange_equilibrium_spinach > relaxation > assume ] laboratory frame simulation for nuclei, [...hange_equilibrium_spinach > relaxation > assume ] all terms for electron Zeeman interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for nuclear Zeeman interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for giant spin model interactions, [...hange_equilibrium_spinach > relaxation > assume ] all terms for all couplings. [..._equilibrium_spinach > relaxation > hamiltonian ] building Hamiltonian descriptor... [..._equilibrium_spinach > relaxation > hamiltonian ] complete isotropic Zeeman interaction for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] (Lz) x -31938487.3442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete anisotropic Zeeman interaction for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,+1]: -0.5*(Lp) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2, 0]: sqrt(2/3)*(Lz) x -1760.2442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,-1]: 0.5*(Lm) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete quadratic coupling for spin 1... [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2, 0) x +6.12372e+03 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete isotropic Zeeman interaction for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] (Lz) x -31938487.3442 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete anisotropic Zeeman interaction for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,+1]: -0.5*(Lp) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2, 0]: sqrt(2/3)*(Lz) x -5280.7326 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T[2,-1]: 0.5*(Lm) x 0 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] complete quadratic coupling for spin 2... [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,+1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2, 0) x +1.83712e+04 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-1) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] T(2,-2) x +0.00000e+00 Hz [..._equilibrium_spinach > relaxation > hamiltonian ] 16 unique operators in the Hamiltonian descriptor. [..._equilibrium_spinach > relaxation > hamiltonian ] building individual operators... [...pinach > relaxation > hamiltonian > parfor/spmd ] 16/16 operators done, 101.4812 operators per second. [..._equilibrium_spinach > relaxation > hamiltonian ] average worker process received 0.095726 MB and sent back 0.0032713 MB [..._equilibrium_spinach > relaxation > hamiltonian ] operator construction took 0.16173 seconds [..._equilibrium_spinach > relaxation > hamiltonian ] operator array footprint: 2.2084e-05 GB [..._equilibrium_spinach > relaxation > hamiltonian ] assembling the Hamiltonian... [..._equilibrium_spinach > relaxation > hamiltonian ] Hamiltonian assembly took 0.015602 seconds [..._equilibrium_spinach > relaxation > hamiltonian ] maximum spherical rank in the giant spin Hamiltonian: 0 [..._equilibrium_spinach > relaxation > hamiltonian ] memory footprint of I array: 7.16e-06 GB [..._equilibrium_spinach > relaxation > hamiltonian ] memory footprint of Q array: 4.717e-05 GB [... > li_exchange_equilibrium_spinach > relaxation ] parallel evaluation path... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+2, m=+0, p=+2, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+2, m=+0, p=+2, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+1, m=+0, p=+1, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+1, m=+0, p=+1, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+0, m=+0, p=+0, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=+0, m=+0, p=+0, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-1, m=+0, p=-1, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-1, m=+0, p=-1, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-2, m=+0, p=-2, q=+0, chemical species 1... [..._spinach > relaxation > redfield_integral_async ] queuing up L=2, k=-2, m=+0, p=-2, q=+0, chemical species 2... [..._spinach > relaxation > redfield_integral_async ] getting data from workers... [... > li_exchange_equilibrium_spinach > relaxation ] Redfield superoperator build time: 0.57849 seconds [... > li_exchange_equilibrium_spinach > relaxation ] full relaxation superoperator density 7.7003%, nnz 74, sparsity 1 [... > li_exchange_equilibrium_spinach > relaxation ] dynamic frequency shifts have been ignored. [... > li_exchange_equilibrium_spinach > relaxation ] secular approximation wrt Zeeman Hamiltonian... [... > li_exchange_equilibrium_spinach > relaxation ] non-secular cross-relaxation terms have been ignored. [... > li_exchange_equilibrium_spinach > relaxation ] thermalisation method: none, relaxation to unit state [... > li_exchange_equilibrium_spinach > relaxation ] final relaxation superoperator density 7.7003%, nnz(R)=74, sparsity 0 [... > li_exchange_equilibrium_spinach > relaxation ] memory footprint of the relaxation superoperator: 1.432e-05 GB relaxation 0.6 s [...n > li_exchange_equilibrium_spinach > evolution ] trying to reduce the problem dimension... [...n > li_exchange_equilibrium_spinach > evolution ] destination state screening is not applicable. [...change_equilibrium_spinach > evolution > reduce ] no permutation symmetry information has been supplied. [...change_equilibrium_spinach > evolution > reduce ] attempting zero track elimination... [..._equilibrium_spinach > evolution > reduce > zte ] dropping states with amplitudes below 1e-24 within the first 0.015232 seconds. [..._equilibrium_spinach > evolution > reduce > zte ] a maximum of 32 steps shall be taken, 0.00047601 seconds each. [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 0, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] evolution step 1, active space dimension 7 [..._equilibrium_spinach > evolution > reduce > zte ] state space dimension reduced from 31 to 7 [...change_equilibrium_spinach > evolution > reduce ] path-tracing subspace #1... [...brium_spinach > evolution > reduce > path_trace ] small state space - path tracing skipped. [...n > li_exchange_equilibrium_spinach > evolution ] splitting the space... [...n > li_exchange_equilibrium_spinach > evolution ] evolving subspace 1 of 1... [...n > li_exchange_equilibrium_spinach > evolution ] building the propagator... [...n > li_exchange_equilibrium_spinach > evolution ] propagating the system on CPU... [...n > li_exchange_equilibrium_spinach > evolution ] propagation finished. [...n > li_exchange_equilibrium_spinach > evolution ] recombining subspaces... [...n > li_exchange_equilibrium_spinach > evolution ] data retrieval finished. trajectory 0.1 s Density Operator after equilibrium(H0) [...n > li_exchange_equilibrium_spinach > stateinfo ] state vector 2-norm: 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] 16 most populated basis states (state, coeff, number) [...n > li_exchange_equilibrium_spinach > stateinfo ] .... .... +1.000e+00 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] (1,+0) .... +5.751e-06 18 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+0) +5.751e-06 3 [...n > li_exchange_equilibrium_spinach > stateinfo ] (2,+0) .... +1.323e-11 22 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+0) +1.323e-11 7 [...n > li_exchange_equilibrium_spinach > stateinfo ] (3,+0) .... +1.521e-17 28 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+0) +1.521e-17 13 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+1) +0.000e+00 2 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,-1) +0.000e+00 4 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+2) +0.000e+00 5 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+1) +0.000e+00 6 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-1) +0.000e+00 8 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-2) +0.000e+00 9 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+3) +0.000e+00 10 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+2) +0.000e+00 11 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+1) +0.000e+00 12 Density Operator after H+1i*K (targeted state) [...n > li_exchange_equilibrium_spinach > stateinfo ] state vector 2-norm: 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] 16 most populated basis states (state, coeff, number) [...n > li_exchange_equilibrium_spinach > stateinfo ] .... .... +1.000e+00 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] (1,+0) .... +1.093e-05 18 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+0) +5.751e-07 3 [...n > li_exchange_equilibrium_spinach > stateinfo ] (2,+0) .... +2.513e-11 22 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+0) +1.323e-12 7 [...n > li_exchange_equilibrium_spinach > stateinfo ] (3,+0) .... +2.891e-17 28 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+0) +1.521e-18 13 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+1) +0.000e+00 2 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,-1) +0.000e+00 4 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+2) +0.000e+00 5 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+1) +0.000e+00 6 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-1) +0.000e+00 8 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-2) +0.000e+00 9 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+3) +0.000e+00 10 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+2) +0.000e+00 11 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+1) +0.000e+00 12 Density Operator after perturbation + H+1i*R+1i*K [...n > li_exchange_equilibrium_spinach > stateinfo ] state vector 2-norm: 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] 16 most populated basis states (state, coeff, number) [...n > li_exchange_equilibrium_spinach > stateinfo ] .... .... +1.000e+00 1 [...n > li_exchange_equilibrium_spinach > stateinfo ] (1,+0) .... +1.093e-05 18 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+0) +5.751e-07 3 [...n > li_exchange_equilibrium_spinach > stateinfo ] (2,+0) .... +2.044e-11 22 [...n > li_exchange_equilibrium_spinach > stateinfo ] (3,+0) .... +8.747e-12 28 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+0) +1.083e-12 7 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+0) +4.768e-13 13 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,+1) +0.000e+00 2 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (1,-1) +0.000e+00 4 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+2) +0.000e+00 5 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,+1) +0.000e+00 6 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-1) +0.000e+00 8 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (2,-2) +0.000e+00 9 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+3) +0.000e+00 10 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+2) +0.000e+00 11 [...n > li_exchange_equilibrium_spinach > stateinfo ] .... (3,+1) +0.000e+00 12 Unity State population in the targeted state: 1 analysis 0.2 s plot 0.5 s total 2.6 s