
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: 150
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223152

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.63056848724
converged SCF energy = -1896.65168967911
Spin 0 (2S+1=1) converged: E = -1896.651690 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.651690 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6516896791095 (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: 0.398889
                t2_exe: 0.551517
                t3_exe: 1.436457
============================================================


Running combined calculation with all 150 surface points...
Summary log initialized: logs_20260904_223152/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AT1/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/tmp36y4a29k.chk
max_memory 4000 MB (current use 1993 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= -1896.65168967928
  HOMO = 0.0661177418364564  LUMO = 0.0768940989009105
cycle= 1 E= -1896.65168967935  delta_E= -7.28e-11  |g|= 9.69e-06  |ddm|= 2.99e-05
converged SCF energy = -1896.65168967935
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6516896793532
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 2102 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= -1896.69681164528
  HOMO = 0.0400421886455015  LUMO = 0.0656709475619003
cycle= 1 E= -1896.66218297904  delta_E= 0.0346  |g|= 0.253  |ddm|= 0.767
  HOMO = 0.0929983162775015  LUMO = 0.119529391268906
cycle= 2 E= -1888.4427865168  delta_E= 8.22  |g|= 3.23  |ddm|= 4.62
  HOMO = 0.0516645318718803  LUMO = 0.0609347868989504
cycle= 3 E= -1896.12185679624  delta_E= -7.68  |g|=    1  |ddm|= 4.03
  HOMO = 0.0521349473061155  LUMO = 0.0628413332883675
cycle= 4 E= -1896.66610585688  delta_E= -0.544  |g|= 0.224  |ddm|= 2.19
  HOMO = 0.0560059116826301  LUMO = 0.0601381756364311
cycle= 5 E= -1896.57589417436  delta_E= 0.0902  |g|= 0.535  |ddm|= 1.45
  HOMO = 0.0549517645397202  LUMO = 0.0597222118616578
cycle= 6 E= -1896.6158398238  delta_E= -0.0399  |g|= 0.441  |ddm|= 0.164
  HOMO = 0.054762919561712  LUMO = 0.0603182846229966
cycle= 7 E= -1896.63418961994  delta_E= -0.0183  |g|= 0.394  |ddm|= 0.109
  HOMO = 0.0540646238321711  LUMO = 0.0621965904720913
cycle= 8 E= -1896.46441570184  delta_E= 0.17  |g|= 0.715  |ddm|= 0.582
  HOMO = 0.0540503503827574  LUMO = 0.0622468928798815
cycle= 9 E= -1896.45846935997  delta_E= 0.00595  |g|= 0.722  |ddm|= 0.0168
  HOMO = 0.0540206433101804  LUMO = 0.062216594523109
cycle= 10 E= -1896.46769060744  delta_E= -0.00922  |g|= 0.709  |ddm|= 0.0258
  HOMO = 0.0532250368761734  LUMO = 0.0661516996921133
cycle= 11 E= -1896.21785848129  delta_E= 0.25  |g|= 0.904  |ddm|= 0.662
  HOMO = 0.0530314842560456  LUMO = 0.0610117902002772
cycle= 12 E= -1896.63270925562  delta_E= -0.415  |g|= 0.389  |ddm|= 1.17
  HOMO = 0.0451375182594384  LUMO = 0.0658564537248199
cycle= 13 E= -1896.67630136626  delta_E= -0.0436  |g|= 0.204  |ddm|= 1.09
  HOMO = 0.0483405701553365  LUMO = 0.0623869352014342
cycle= 14 E= -1896.68637703422  delta_E= -0.0101  |g|= 0.144  |ddm|= 0.148
  HOMO = 0.0491947227756976  LUMO = 0.0622948487071382
cycle= 15 E= -1896.68898456076  delta_E= -0.00261  |g|= 0.127  |ddm|= 0.0495
  HOMO = 0.051543375715024  LUMO = 0.0617246280034386
cycle= 16 E= -1896.69731992184  delta_E= -0.00834  |g|= 0.0257  |ddm|= 0.346
  HOMO = 0.0507068895302885  LUMO = 0.0618155916448174
cycle= 17 E= -1896.69706993399  delta_E= 0.00025  |g|= 0.0339  |ddm|= 0.119
  HOMO = 0.0512059090518418  LUMO = 0.061776059540097
cycle= 18 E= -1896.69749369878  delta_E= -0.000424  |g|= 0.0164  |ddm|= 0.102
  HOMO = 0.0512223734415422  LUMO = 0.0617635029169364
cycle= 19 E= -1896.69742488249  delta_E= 6.88e-05  |g|= 0.0203  |ddm|= 0.00793
  HOMO = 0.051144149104789  LUMO = 0.0617845687287201
cycle= 20 E= -1896.69755084685  delta_E= -0.000126  |g|= 0.0122  |ddm|= 0.0161
  HOMO = 0.0511912545630282  LUMO = 0.0617801280590978
cycle= 21 E= -1896.69750993665  delta_E= 4.09e-05  |g|= 0.0153  |ddm|= 0.00623
  HOMO = 0.0510160293571228  LUMO = 0.0618062772463491
cycle= 22 E= -1896.69762134437  delta_E= -0.000111  |g|= 0.00093  |ddm|= 0.0291
  HOMO = 0.0510233257874305  LUMO = 0.0618180923747894
cycle= 23 E= -1896.69762154932  delta_E= -2.05e-07  |g|= 0.000509  |ddm|= 0.000729
  HOMO = 0.0510115635351615  LUMO = 0.0618186538350396
cycle= 24 E= -1896.69762162192  delta_E= -7.26e-08  |g|= 0.000343  |ddm|= 0.00166
  HOMO = 0.0510161993875217  LUMO = 0.0618194227867895
cycle= 25 E= -1896.69762166722  delta_E= -4.53e-08  |g|= 0.000108  |ddm|= 0.000459
  HOMO = 0.0510167225079075  LUMO = 0.0618183743016288
cycle= 26 E= -1896.69762167294  delta_E= -5.72e-09  |g|= 1.84e-05  |ddm|= 0.000237
  HOMO = 0.0510166569620376  LUMO = 0.0618185125478199
cycle= 27 E= -1896.69762167295  delta_E= -1.82e-12  |g|= 1.74e-05  |ddm|= 3.36e-05
converged SCF energy = -1896.69762167295
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 2079 MB)


Excited State energies (eV)
[0.39048127 0.60514561 1.46316221]
Combined effects: {'t1_exe_effect': -0.008395453201578695, 't2_exe_effect': 0.05365437891842173, 't3_exe_effect': 0.026716323675304965}

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_22-35-33/
  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.
