
4 GPU(s) detected.

Patched coupled.in -> num_procs = 4 (SLURM_GPUS_ON_NODE='4')
/home/users/sajagbe2/.local/lib/python3.11/site-packages/pyscf/dft/libxc.py:511: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, corresponding to the original definition by Stephens et al. (issue 1480) and the same as the B3LYP functional in Gaussian. To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py
  warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '


============================================================
                   Electrostatic Map Suite
                    By Stephen O. Ajagbe
============================================================
============================================================
                  Electrostatic Tuning Maps
             Built on efforts by the Gozem Lab
   See: https://pubs.acs.org/doi/10.1021/acs.jpcb.9b00489
============================================================



4 GPU(s) detected.

Calculating Tuning of:  ['exe']
Using molecular states: {'neutral': True, 'td': True}


============================================================
                Calculation Type: combined
                Number of surface points: 148
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223152

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.64139660377
converged SCF energy = -1896.6443201067
Spin 0 (2S+1=1) converged: E = -1896.644320 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.644320 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6443201067023 (GPU)
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


============================================================
                Raw Properties (No Surface)
                Total raw properties calculated: 3
                t1_exe: 0.356444
                t2_exe: 0.595909
                t3_exe: 1.457180
============================================================


Running combined calculation with all 148 surface points...
Summary log initialized: logs_20260904_223152/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AS1/triplet/molecule_alone.chk ===
Loaded XC functional: b3lyp
Creating DFT object with xc=b3lyp
Converting <class 'pyscf.dft.rks.RKS'> to GPU...
Successfully converted to GPU: <class 'gpu4pyscf.dft.rks.RKS'>


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /tmp/tmpizwbrudo.chk
max_memory 4000 MB (current use 1866 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Set gradient conv threshold to 3.16228e-05
init E= -1896.64432010663
  HOMO = 0.0672114790299556  LUMO = 0.0778776760596797
cycle= 1 E= -1896.64432010659  delta_E= 4.27e-11  |g|= 1.63e-05  |ddm|= 3.69e-05
converged SCF energy = -1896.64432010659
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6443201065904
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = molecule_alone.chk
max_memory 4000 MB (current use 1970 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Overwritten attributes  get_hcore energy_nuc  of <class 'gpu4pyscf.dft.rks.RKS'>
<class 'gpu4pyscf.dft.rks.RKS'> does not have attributes  charge basis spin
Set gradient conv threshold to 3.16228e-05
init E= -1896.71092975933
  HOMO = 0.0314464554251427  LUMO = 0.0630920645369509
cycle= 1 E= -1896.6738036707  delta_E= 0.0371  |g|= 0.267  |ddm|= 0.865
  HOMO = 0.0931094023127308  LUMO = 0.118608199841756
cycle= 2 E= -1888.33312889875  delta_E= 8.34  |g|= 3.26  |ddm|= 4.66
  HOMO = 0.048264336249201  LUMO = 0.0533211549155876
cycle= 3 E= -1896.19884514747  delta_E= -7.87  |g|= 0.995  |ddm|=  4.1
  HOMO = 0.04528258635769  LUMO = 0.0587702667787204
cycle= 4 E= -1896.67847882815  delta_E= -0.48  |g|= 0.225  |ddm|= 2.16
  HOMO = 0.0520842869978906  LUMO = 0.0560677720397445
cycle= 5 E= -1896.41860794063  delta_E= 0.26  |g|= 0.794  |ddm|= 1.89
  HOMO = 0.0515611180893143  LUMO = 0.0556361359791632
cycle= 6 E= -1896.44383309003  delta_E= -0.0252  |g|= 0.764  |ddm|= 0.0771
  HOMO = 0.0515846655136399  LUMO = 0.0556381887098495
cycle= 7 E= -1896.43988731297  delta_E= 0.00395  |g|= 0.767  |ddm|= 0.0132
  HOMO = 0.0515832906740476  LUMO = 0.0557312703171321
cycle= 8 E= -1896.42685276279  delta_E= 0.013  |g|= 0.781  |ddm|= 0.0344
  HOMO = 0.0492814309262064  LUMO = 0.0558575930006685
cycle= 9 E= -1896.71210855478  delta_E= -0.285  |g|= 0.0343  |ddm|= 1.28
  HOMO = 0.0488199453616546  LUMO = 0.0568833415501889
cycle= 10 E= -1896.65809745513  delta_E= 0.054  |g|= 0.357  |ddm|= 0.589
  HOMO = 0.0480077762762169  LUMO = 0.0568479367085718
cycle= 11 E= -1896.69899462558  delta_E= -0.0409  |g|= 0.174  |ddm|= 0.295
  HOMO = 0.0479445344873501  LUMO = 0.0570046260880586
cycle= 12 E= -1896.70299658342  delta_E= -0.004  |g|= 0.144  |ddm|= 0.0484
  HOMO = 0.0463228061437121  LUMO = 0.0575010934850751
cycle= 13 E= -1896.71229128757  delta_E= -0.00929  |g|= 0.0171  |ddm|= 0.239
  HOMO = 0.0465029083246171  LUMO = 0.0574104102528923
cycle= 14 E= -1896.71235140723  delta_E= -6.01e-05  |g|= 0.0119  |ddm|= 0.0579
  HOMO = 0.046638619745888  LUMO = 0.0573603834046579
cycle= 15 E= -1896.71241878815  delta_E= -6.74e-05  |g|= 0.00287  |ddm|= 0.0203
  HOMO = 0.0466889135766126  LUMO = 0.0573178655499136
cycle= 16 E= -1896.71241901577  delta_E= -2.28e-07  |g|= 0.00277  |ddm|= 0.011
  HOMO = 0.0466696539045198  LUMO = 0.0573371029046317
cycle= 17 E= -1896.71242256438  delta_E= -3.55e-06  |g|= 0.000362  |ddm|= 0.00514
  HOMO = 0.0466608461115747  LUMO = 0.0573327986955754
cycle= 18 E= -1896.71242260438  delta_E= -4e-08  |g|= 0.000139  |ddm|= 0.000661
  HOMO = 0.0466632160860185  LUMO = 0.0573374884348666
cycle= 19 E= -1896.71242256748  delta_E= 3.69e-08  |g|= 0.000342  |ddm|= 0.00118
  HOMO = 0.0466648530242225  LUMO = 0.0573349792459325
cycle= 20 E= -1896.71242262475  delta_E= -5.73e-08  |g|= 7.65e-05  |ddm|= 0.000663
  HOMO = 0.0466649974932829  LUMO = 0.0573354813042837
cycle= 21 E= -1896.71242262338  delta_E= 1.36e-09  |g|= 9.15e-05  |ddm|= 7.78e-05
  HOMO = 0.0466657970244396  LUMO = 0.0573355485401099
cycle= 22 E= -1896.71242262634  delta_E= -2.96e-09  |g|= 4.58e-05  |ddm|= 9.32e-05
  HOMO = 0.04666613239638  LUMO = 0.0573352285986423
cycle= 23 E= -1896.71242262741  delta_E= -1.07e-09  |g|= 6.18e-06  |ddm|= 9.06e-05
  HOMO = 0.0466662727809571  LUMO = 0.0573351956696228
cycle= 24 E= -1896.71242262738  delta_E= 2.82e-11  |g|= 9.78e-06  |ddm|= 2.79e-05
converged SCF energy = -1896.71242262738
Running TDDFT in current process (force_single_gpu=True)


******** <class 'gpu4pyscf.tdscf.rks.TDDFT'> for <class 'gpu4pyscf.dft.rks.RKS'> ********
nstates = 3 triplet
deg_eia_thresh = 1.000e-03
wfnsym = None
conv_tol = 1e-05
eigh lindep = 1e-12
eigh level_shift = 0
eigh max_cycle = 100
chkfile = molecule_alone.chk
max_memory 4000 MB (current use 1946 MB)


Excited State energies (eV)
[0.4527043  0.60488204 1.4977278 ]
Combined effects: {'t1_exe_effect': 0.09633634658178042, 't2_exe_effect': 0.009054431252305095, 't3_exe_effect': 0.04059640250280405}

Final statistics written to: logs_20260904_223152/calculation_summary.out
Raw properties appended to: logs_20260904_223152/calculation_summary.out
Created: ligand_t1_exe.mol2
Created: ligand_t2_exe.mol2
Created: ligand_t3_exe.mol2
Created: ligand_t1_exe_normalized.mol2
Created: ligand_t2_exe_normalized.mol2
Created: ligand_t3_exe_normalized.mol2

Created: ligand_tuning_summary.csv

Organizing results into: results_ligand_2026-09-04_22-35-17/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223152/ -> logs/
All expected output files were created.
