
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: 147
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223624

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.63076027737
converged SCF energy = -1896.63076028507
Spin 0 (2S+1=1) converged: E = -1896.630760 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.630760 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6307602850652 (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: 0.330562
                t2_exe: 0.548960
                t3_exe: 1.445218
============================================================


Running combined calculation with all 147 surface points...
Summary log initialized: logs_20260904_223624/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/CR1/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/tmpb67b0ofz.chk
max_memory 4000 MB (current use 1871 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= -1896.63076028522
  HOMO = 0.065123927892274  LUMO = 0.0754847115052277
cycle= 1 E= -1896.6307602852  delta_E= 1.64e-11  |g|= 2.01e-05  |ddm|= 6.3e-05
converged SCF energy = -1896.6307602852
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6307602852007
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 1972 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  energy_nuc get_hcore  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= -1896.6731351409
  HOMO = 0.047205716080076  LUMO = 0.0640366835959388
cycle= 1 E= -1896.64630956878  delta_E= 0.0268  |g|= 0.222  |ddm|= 0.593
  HOMO = 0.0985327460090316  LUMO = 0.10688718595783
cycle= 2 E= -1888.69796619212  delta_E= 7.95  |g|= 3.12  |ddm|= 4.62
  HOMO = 0.0515578687176808  LUMO = 0.062622291689216
cycle= 3 E= -1896.16153863235  delta_E= -7.46  |g|= 0.955  |ddm|= 4.07
  HOMO = 0.0542324137833755  LUMO = 0.0623080579010952
cycle= 4 E= -1896.66072928588  delta_E= -0.499  |g|= 0.158  |ddm|= 1.95
  HOMO = 0.0553866844742672  LUMO = 0.0616789211362845
cycle= 5 E= -1896.63445652549  delta_E= 0.0263  |g|= 0.304  |ddm|= 0.834
  HOMO = 0.054000186323601  LUMO = 0.0611220762737397
cycle= 6 E= -1896.64553985839  delta_E= -0.0111  |g|= 0.257  |ddm|= 0.101
  HOMO = 0.0539291324688445  LUMO = 0.0615336798037992
cycle= 7 E= -1896.64316015861  delta_E= 0.00238  |g|= 0.271  |ddm|= 0.0514
  HOMO = 0.054043662956946  LUMO = 0.0618150209293378
cycle= 8 E= -1896.638488198  delta_E= 0.00467  |g|= 0.289  |ddm|= 0.0422
  HOMO = 0.0540922206335331  LUMO = 0.0618386713647521
cycle= 9 E= -1896.63161902454  delta_E= 0.00687  |g|= 0.316  |ddm|= 0.0428
  HOMO = 0.0517458015173758  LUMO = 0.0624015436093454
cycle= 10 E= -1896.67361099044  delta_E= -0.042  |g|= 0.0218  |ddm|= 0.521
  HOMO = 0.052086389408908  LUMO = 0.0621857659870739
cycle= 11 E= -1896.67339944907  delta_E= 0.000212  |g|= 0.0263  |ddm|= 0.0593
  HOMO = 0.052238673886779  LUMO = 0.0623256730302714
cycle= 12 E= -1896.67332630123  delta_E= 7.31e-05  |g|= 0.0293  |ddm|= 0.00901
  HOMO = 0.0517323744564408  LUMO = 0.0624117755094362
cycle= 13 E= -1896.67335652618  delta_E= -3.02e-05  |g|= 0.0277  |ddm|= 0.108
  HOMO = 0.0519019464419841  LUMO = 0.062342511663841
cycle= 14 E= -1896.67369036687  delta_E= -0.000334  |g|= 0.00768  |ddm|= 0.0385
  HOMO = 0.0519521535230491  LUMO = 0.0623238876066282
cycle= 15 E= -1896.6737168754  delta_E= -2.65e-05  |g|= 0.00196  |ddm|= 0.0111
  HOMO = 0.0519842490918845  LUMO = 0.0623211726992852
cycle= 16 E= -1896.67371811136  delta_E= -1.24e-06  |g|= 0.00113  |ddm|= 0.006
  HOMO = 0.0519772273793007  LUMO = 0.0623227367008462
cycle= 17 E= -1896.67371865869  delta_E= -5.47e-07  |g|= 0.000362  |ddm|= 0.00153
  HOMO = 0.0519748851729618  LUMO = 0.0623226824478415
cycle= 18 E= -1896.67371871304  delta_E= -5.43e-08  |g|= 0.000123  |ddm|= 0.000473
  HOMO = 0.0519723192930852  LUMO = 0.0623229699209524
cycle= 19 E= -1896.67371871272  delta_E= 3.19e-10  |g|= 0.000129  |ddm|= 0.000492
  HOMO = 0.0519731609032527  LUMO = 0.0623231317959488
cycle= 20 E= -1896.67371871764  delta_E= -4.91e-09  |g|= 8.04e-05  |ddm|= 0.000154
  HOMO = 0.0519733733007081  LUMO = 0.0623227905935947
cycle= 21 E= -1896.67371872024  delta_E= -2.6e-09  |g|= 2.84e-05  |ddm|= 9.69e-05
  HOMO = 0.0519734917010369  LUMO = 0.0623228288919202
cycle= 22 E= -1896.67371872045  delta_E= -2.11e-10  |g|= 2.16e-05  |ddm|= 2.69e-05
converged SCF energy = -1896.67371872045
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 1981 MB)


Excited State energies (eV)
[0.35435795 0.56309869 1.4622487 ]
Combined effects: {'t1_exe_effect': 0.023781384701419606, 't2_exe_effect': 0.014164368252774229, 't3_exe_effect': 0.0170336497887853}

Final statistics written to: logs_20260904_223624/calculation_summary.out
Raw properties appended to: logs_20260904_223624/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_22-39-35/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223624/ -> logs/
All expected output files were created.
