
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: 154
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223650

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.63118113777
converged SCF energy = -1896.6313118891
Spin 0 (2S+1=1) converged: E = -1896.631312 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.631312 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.631311889104 (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: 0.074615
                s2_exe: 0.621871
                s3_exe: 0.753196
============================================================


Running combined calculation with all 154 surface points...
Summary log initialized: logs_20260904_223650/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/CR2/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/tmpe6qod2mx.chk
max_memory 4000 MB (current use 1894 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= -1896.63131188922
  HOMO = 0.0655357939951026  LUMO = 0.0762687120528799
cycle= 1 E= -1896.63131188921  delta_E= 1.09e-11  |g|= 1.14e-05  |ddm|= 3.4e-05
converged SCF energy = -1896.63131188921
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6313118892058
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 2027 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  basis charge spin
Set gradient conv threshold to 3.16228e-05
init E= -1896.69633853925
  HOMO = 0.0278450923633569  LUMO = 0.0598823621036098
cycle= 1 E= -1896.65959548575  delta_E= 0.0367  |g|= 0.266  |ddm|= 0.847
  HOMO = 0.0863659162041069  LUMO = 0.112584185590303
cycle= 2 E= -1888.37046890251  delta_E= 8.29  |g|= 3.24  |ddm|= 4.68
  HOMO = 0.0463219689882878  LUMO = 0.0509584909913076
cycle= 3 E= -1896.2085546443  delta_E= -7.84  |g|= 0.986  |ddm|= 4.14
  HOMO = 0.0431924537843493  LUMO = 0.0558593449345819
cycle= 4 E= -1896.66556302319  delta_E= -0.457  |g|= 0.217  |ddm|=  2.1
  HOMO = 0.0478073510585422  LUMO = 0.0536750359950139
cycle= 5 E= -1896.23984337897  delta_E= 0.426  |g|= 0.898  |ddm|= 2.09
  HOMO = 0.0479027756053341  LUMO = 0.0522736267202336
cycle= 6 E= -1896.38914175846  delta_E= -0.149  |g|= 0.801  |ddm|= 0.394
  HOMO = 0.0481726016636953  LUMO = 0.0515529175287917
cycle= 7 E= -1896.57117896003  delta_E= -0.182  |g|= 0.544  |ddm|= 0.513
  HOMO = 0.0445457566506166  LUMO = 0.0538388139841794
cycle= 8 E= -1896.69626440162  delta_E= -0.125  |g|= 0.0554  |ddm|= 0.974
  HOMO = 0.0447263082168778  LUMO = 0.0538570212507126
cycle= 9 E= -1896.69611762203  delta_E= 0.000147  |g|= 0.0556  |ddm|= 0.21
  HOMO = 0.044370184080114  LUMO = 0.054065485745694
cycle= 10 E= -1896.69447521416  delta_E= 0.00164  |g|= 0.0811  |ddm|= 0.0516
  HOMO = 0.0439782070435915  LUMO = 0.0542244041247113
cycle= 11 E= -1896.69708579376  delta_E= -0.00261  |g|= 0.0312  |ddm|= 0.0967
  HOMO = 0.0436989875594557  LUMO = 0.0544056237495593
cycle= 12 E= -1896.69753457115  delta_E= -0.000449  |g|= 0.00393  |ddm|= 0.054
  HOMO = 0.0436387709290209  LUMO = 0.0543801232106342
cycle= 13 E= -1896.69754072004  delta_E= -6.15e-06  |g|= 0.00117  |ddm|= 0.00609
  HOMO = 0.0436486762640578  LUMO = 0.0543901323365741
cycle= 14 E= -1896.69754113977  delta_E= -4.2e-07  |g|= 0.000446  |ddm|= 0.00133
  HOMO = 0.0436443294396131  LUMO = 0.0543945681616967
cycle= 15 E= -1896.69754119615  delta_E= -5.64e-08  |g|= 0.000262  |ddm|= 0.00139
  HOMO = 0.0436454352533024  LUMO = 0.0543952750064271
cycle= 16 E= -1896.69754121744  delta_E= -2.13e-08  |g|= 0.000154  |ddm|= 0.000247
  HOMO = 0.0436465322780724  LUMO = 0.054393509065198
cycle= 17 E= -1896.69754122866  delta_E= -1.12e-08  |g|= 1.88e-05  |ddm|= 0.000345
  HOMO = 0.0436467997714368  LUMO = 0.0543935804253908
cycle= 18 E= -1896.6975412284  delta_E= 2.54e-10  |g|= 2.93e-05  |ddm|= 3.42e-05
converged SCF energy = -1896.6975412284
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 2008 MB)


Excited State energies (eV)
[0.07979217 0.65077539 0.77118003]
Combined effects: {'s1_exe_effect': 0.005267371340146876, 's2_exe_effect': 0.0289083188138477, 's3_exe_effect': 0.01799753818053207}

Final statistics written to: logs_20260904_223650/calculation_summary.out
Raw properties appended to: logs_20260904_223650/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_22-40-19/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223650/ -> logs/
All expected output files were created.
