
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_223611

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
                s1_exe: 0.081859
                s2_exe: 0.574377
                s3_exe: 0.782728
============================================================


Running combined calculation with all 147 surface points...
Summary log initialized: logs_20260904_223611/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/CR1/singlet/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/tmpcfm2r17u.chk
max_memory 4000 MB (current use 1928 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 = 0.065123927892336  LUMO = 0.0754847115052928
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: -1896.6307602852025
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 2060 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  basis spin charge
Set gradient conv threshold to 3.16228e-05
init E= -1896.67313514091
  HOMO = 0.0472057160802133  LUMO = 0.0640366835955987
cycle= 1 E= -1896.64630956879  delta_E= 0.0268  |g|= 0.222  |ddm|= 0.593
  HOMO = 0.0985327460098708  LUMO = 0.106887185954999
cycle= 2 E= -1888.69796619216  delta_E= 7.95  |g|= 3.12  |ddm|= 4.62
  HOMO = 0.0515578687182318  LUMO = 0.0626222916894018
cycle= 3 E= -1896.16153863237  delta_E= -7.46  |g|= 0.955  |ddm|= 4.07
  HOMO = 0.0542324137834633  LUMO = 0.0623080579011355
cycle= 4 E= -1896.66072928588  delta_E= -0.499  |g|= 0.158  |ddm|= 1.95
  HOMO = 0.0553866844737669  LUMO = 0.0616789211360916
cycle= 5 E= -1896.6344565255  delta_E= 0.0263  |g|= 0.304  |ddm|= 0.834
  HOMO = 0.0540001863233829  LUMO = 0.0611220762738323
cycle= 6 E= -1896.6455398584  delta_E= -0.0111  |g|= 0.257  |ddm|= 0.101
  HOMO = 0.0539291324685231  LUMO = 0.0615336798036959
cycle= 7 E= -1896.64316015862  delta_E= 0.00238  |g|= 0.271  |ddm|= 0.0514
  HOMO = 0.0540436629565795  LUMO = 0.0618150209291358
cycle= 8 E= -1896.63848819801  delta_E= 0.00467  |g|= 0.289  |ddm|= 0.0422
  HOMO = 0.0540922206332678  LUMO = 0.0618386713646045
cycle= 9 E= -1896.63161902454  delta_E= 0.00687  |g|= 0.316  |ddm|= 0.0428
  HOMO = 0.0517458015170758  LUMO = 0.0624015436092966
cycle= 10 E= -1896.67361099044  delta_E= -0.042  |g|= 0.0218  |ddm|= 0.521
  HOMO = 0.0520863894088706  LUMO = 0.0621857659870974
cycle= 11 E= -1896.67339944907  delta_E= 0.000212  |g|= 0.0263  |ddm|= 0.0593
  HOMO = 0.0522386738867221  LUMO = 0.0623256730302344
cycle= 12 E= -1896.67332630123  delta_E= 7.31e-05  |g|= 0.0293  |ddm|= 0.00901
  HOMO = 0.0517323744565127  LUMO = 0.0624117755094035
cycle= 13 E= -1896.67335652618  delta_E= -3.02e-05  |g|= 0.0277  |ddm|= 0.108
  HOMO = 0.0519019464419859  LUMO = 0.0623425116638391
cycle= 14 E= -1896.67369036687  delta_E= -0.000334  |g|= 0.00768  |ddm|= 0.0385
  HOMO = 0.0519521535230343  LUMO = 0.0623238876066168
cycle= 15 E= -1896.6737168754  delta_E= -2.65e-05  |g|= 0.00196  |ddm|= 0.0111
  HOMO = 0.0519842490918796  LUMO = 0.0623211726992822
cycle= 16 E= -1896.67371811136  delta_E= -1.24e-06  |g|= 0.00113  |ddm|= 0.006
  HOMO = 0.0519772273792974  LUMO = 0.0623227367008413
cycle= 17 E= -1896.67371865869  delta_E= -5.47e-07  |g|= 0.000362  |ddm|= 0.00153
  HOMO = 0.0519748851729548  LUMO = 0.0623226824478361
cycle= 18 E= -1896.67371871304  delta_E= -5.43e-08  |g|= 0.000123  |ddm|= 0.000473
  HOMO = 0.0519723192930791  LUMO = 0.062322969920946
cycle= 19 E= -1896.67371871272  delta_E= 3.17e-10  |g|= 0.000129  |ddm|= 0.000492
  HOMO = 0.0519731609032502  LUMO = 0.0623231317959514
cycle= 20 E= -1896.67371871763  delta_E= -4.91e-09  |g|= 8.04e-05  |ddm|= 0.000154
  HOMO = 0.0519733733007038  LUMO = 0.0623227905935913
cycle= 21 E= -1896.67371872024  delta_E= -2.61e-09  |g|= 2.84e-05  |ddm|= 9.69e-05
  HOMO = 0.0519734917010302  LUMO = 0.0623228288919151
cycle= 22 E= -1896.67371872045  delta_E= -2.07e-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 singlet
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 2036 MB)


Excited State energies (eV)
[0.08810078 0.5831286  0.78715028]
Combined effects: {'s1_exe_effect': 0.00625373243361349, 's2_exe_effect': 0.00873145354196403, 's3_exe_effect': 0.004447629609715231}

Final statistics written to: logs_20260904_223611/calculation_summary.out
Raw properties appended to: logs_20260904_223611/calculation_summary.out
Created: ligand_s1_exe.mol2
Created: ligand_s2_exe.mol2
Created: ligand_s3_exe.mol2
Created: ligand_s1_exe_normalized.mol2
Created: ligand_s2_exe_normalized.mol2
Created: ligand_s3_exe_normalized.mol2

Created: ligand_tuning_summary.csv

Organizing results into: results_ligand_2026-09-04_22-39-25/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223611/ -> logs/
All expected output files were created.
