
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: 152
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223523
converged SCF energy = -1896.6518552047
Spin 0 (2S+1=1) converged: E = -1896.651855 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.651855 Ha
Saving GPU object type: <class 'gpu4pyscf.dft.rks.RKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.6518552047014 (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: 0.133816
                s2_exe: 0.643645
                s3_exe: 0.797784
============================================================


Running combined calculation with all 152 surface points...
Summary log initialized: logs_20260904_223523/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AS2/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/tmp85iubncq.chk
max_memory 4000 MB (current use 1600 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= 136.99232026234
  HOMO = -44895.4966070732  LUMO = -40163.9053346952
cycle= 1 E= 1258.20568285911  delta_E= 1.12e+03  |g|= 27.9  |ddm|= 6.09e+03
  HOMO = -9.2236391589777  LUMO = -9.17056183456118
cycle= 2 E= 263.807267653805  delta_E= -994  |g|= 30.8  |ddm|= 6.09e+03
  HOMO = -2.67568806134493  LUMO = -2.66873274457643
cycle= 3 E= -848.363055160221  delta_E= -1.11e+03  |g|=   25  |ddm|=  152
  HOMO = -1.15633663713516  LUMO = -1.15092536069542
cycle= 4 E= -826.983863343037  delta_E= 21.4  |g|= 33.1  |ddm|=  347
  HOMO = -0.0929530134972758  LUMO = -0.0773316268401554
cycle= 5 E= -1576.8949225736  delta_E= -750  |g|= 21.5  |ddm|=  345
  HOMO = 0.0784815995822652  LUMO = 0.0884632658518613
cycle= 6 E= -1341.62518084054  delta_E=  235  |g|= 25.7  |ddm|= 79.1
  HOMO = -0.0689944721885359  LUMO = -0.0573502665512495
cycle= 7 E= -1819.54320126272  delta_E= -478  |g|= 12.2  |ddm|= 57.1
  HOMO = 0.236575240463882  LUMO = 0.248644465088025
cycle= 8 E= -1296.86298761021  delta_E=  523  |g|= 30.4  |ddm|=  303
  HOMO = 0.173994685621625  LUMO = 0.180991878210311
cycle= 9 E= -1847.98093053493  delta_E= -551  |g|= 9.82  |ddm|=  301
  HOMO = 0.00892970810987315  LUMO = 0.0154301463379344
cycle= 10 E= -1343.02714817416  delta_E=  505  |g|= 29.3  |ddm|=  254
  HOMO = 0.139247669418995  LUMO = 0.146117931382164
cycle= 11 E= -1752.75950522449  delta_E= -410  |g|= 13.6  |ddm|=  225
  HOMO = 0.128099907125495  LUMO = 0.156555572493112
cycle= 12 E= -1789.14240285848  delta_E= -36.4  |g|= 10.7  |ddm|= 71.5
  HOMO = 0.125057035289372  LUMO = 0.132901332842114
cycle= 13 E= -1865.48769280539  delta_E= -76.3  |g|= 7.37  |ddm|= 43.5
  HOMO = 0.0267026247626675  LUMO = 0.0306971425903784
cycle= 14 E= -1785.6223143519  delta_E= 79.9  |g|= 16.7  |ddm|= 47.6
  HOMO = 0.0317692715860185  LUMO = 0.0436386330876428
cycle= 15 E= -1892.98333669363  delta_E= -107  |g|= 3.03  |ddm|= 42.2
  HOMO = 0.0607267518389135  LUMO = 0.0790085897977034
cycle= 16 E= -1893.20768075752  delta_E= -0.224  |g|= 3.23  |ddm|= 7.39
  HOMO = 0.0920730830747057  LUMO = 0.102415863139535
cycle= 17 E= -1896.22590088946  delta_E= -3.02  |g|= 1.23  |ddm|=  4.3
  HOMO = 0.0727793985932486  LUMO = 0.102210029765868
cycle= 18 E= -1895.86071547109  delta_E= 0.365  |g|= 1.29  |ddm|= 3.03
  HOMO = 0.0168815763881027  LUMO = 0.0926963203323469
cycle= 19 E= -1896.48435493155  delta_E= -0.624  |g|= 0.763  |ddm|= 2.57
  HOMO = 0.0503072568223674  LUMO = 0.0746460441832801
cycle= 20 E= -1896.58223614893  delta_E= -0.0979  |g|= 0.356  |ddm|= 0.588
  HOMO = 0.0675442123249207  LUMO = 0.0807519013273683
cycle= 21 E= -1896.10829221877  delta_E= 0.474  |g|= 0.866  |ddm|= 2.39
  HOMO = 0.0553196170237536  LUMO = 0.0820881716465302
cycle= 22 E= -1896.58442730111  delta_E= -0.476  |g|= 0.341  |ddm|= 2.38
  HOMO = 0.0666494257324942  LUMO = 0.0749299727221807
cycle= 23 E= -1896.59393393664  delta_E= -0.00951  |g|= 0.292  |ddm|= 0.16
  HOMO = 0.0683475771339998  LUMO = 0.0796652894820261
cycle= 24 E= -1896.10400224077  delta_E= 0.49  |g|= 0.871  |ddm|= 2.38
  HOMO = 0.0678585751126217  LUMO = 0.0808296553938098
cycle= 25 E= -1896.10088923678  delta_E= 0.00311  |g|= 0.877  |ddm|= 0.0276
  HOMO = 0.0661640087741113  LUMO = 0.0811095741072361
cycle= 26 E= -1896.09508209605  delta_E= 0.00581  |g|= 0.886  |ddm|= 0.0529
  HOMO = 0.0653058304832361  LUMO = 0.0852974136158788
cycle= 27 E= -1896.09146132548  delta_E= 0.00362  |g|= 0.892  |ddm|= 0.0564
  HOMO = 0.0644245108548519  LUMO = 0.0756698183180749
cycle= 28 E= -1896.59435481311  delta_E= -0.503  |g|= 0.285  |ddm|= 2.38
  HOMO = 0.0681897813508602  LUMO = 0.072921079840066
cycle= 29 E= -1896.59750715416  delta_E= -0.00315  |g|= 0.274  |ddm|= 0.101
  HOMO = 0.0699896652379015  LUMO = 0.0739779748806573
cycle= 30 E= -1896.60391196407  delta_E= -0.0064  |g|= 0.266  |ddm|= 0.225
  HOMO = 0.0663893887813441  LUMO = 0.0740725359764483
cycle= 31 E= -1896.59911202607  delta_E= 0.0048  |g|= 0.275  |ddm|= 0.123
  HOMO = 0.066380891066431  LUMO = 0.0742904930148216
cycle= 32 E= -1896.59868060072  delta_E= 0.000431  |g|= 0.276  |ddm|= 0.0175
  HOMO = 0.0677367386441645  LUMO = 0.0726449218988307
cycle= 33 E= -1896.6011903673  delta_E= -0.00251  |g|= 0.267  |ddm|= 0.0519
  HOMO = 0.0693482062906964  LUMO = 0.0775641950201293
cycle= 34 E= -1896.10851329673  delta_E= 0.493  |g|= 0.874  |ddm|= 2.35
  HOMO = 0.0710413700515406  LUMO = 0.0752101233612087
cycle= 35 E= -1896.14144421476  delta_E= -0.0329  |g|= 0.87  |ddm|= 0.325
  HOMO = 0.0712027028013501  LUMO = 0.0744664335100315
cycle= 36 E= -1896.22856666503  delta_E= -0.0871  |g|= 0.842  |ddm|= 0.335
  HOMO = 0.0706044627893093  LUMO = 0.0756851767677414
cycle= 37 E= -1896.27876120651  delta_E= -0.0502  |g|= 0.828  |ddm|= 0.175
  HOMO = 0.0677296776503722  LUMO = 0.0815145667351758
cycle= 38 E= -1896.15307242382  delta_E= 0.126  |g|= 0.88  |ddm|= 0.409
  HOMO = 0.0718716032703323  LUMO = 0.0746721871608029
cycle= 39 E= -1896.52252766613  delta_E= -0.369  |g|= 0.541  |ddm|= 1.08
  HOMO = 0.0671700456122711  LUMO = 0.0742180830159821
cycle= 40 E= -1896.64227926237  delta_E= -0.12  |g|= 0.134  |ddm|= 1.17
  HOMO = 0.0641593098880117  LUMO = 0.0756991641861639
cycle= 41 E= -1896.63974267263  delta_E= 0.00254  |g|= 0.15  |ddm|= 0.0568
  HOMO = 0.0644191230934162  LUMO = 0.0758260644624486
cycle= 42 E= -1896.64183111215  delta_E= -0.00209  |g|= 0.138  |ddm|= 0.0374
  HOMO = 0.0643394962289823  LUMO = 0.0757856738825048
cycle= 43 E= -1896.63995961034  delta_E= 0.00187  |g|= 0.147  |ddm|= 0.037
  HOMO = 0.0663556318606238  LUMO = 0.0752963502735943
cycle= 44 E= -1896.65115988121  delta_E= -0.0112  |g|= 0.0443  |ddm|= 0.402
  HOMO = 0.066194923225397  LUMO = 0.0758981073268734
cycle= 45 E= -1896.65012670496  delta_E= 0.00103  |g|= 0.0633  |ddm|= 0.0599
  HOMO = 0.0660281570014552  LUMO = 0.0762480144067211
cycle= 46 E= -1896.65134475108  delta_E= -0.00122  |g|= 0.0335  |ddm|= 0.0526
  HOMO = 0.0657144277832794  LUMO = 0.0762599691491989
cycle= 47 E= -1896.65168884793  delta_E= -0.000344  |g|= 0.0191  |ddm|= 0.0276
  HOMO = 0.0656886045995808  LUMO = 0.0760845840766275
cycle= 48 E= -1896.65154600515  delta_E= 0.000143  |g|= 0.026  |ddm|= 0.0134
  HOMO = 0.0656192638428159  LUMO = 0.0761539732822001
cycle= 49 E= -1896.65177624109  delta_E= -0.00023  |g|= 0.0132  |ddm|= 0.024
  HOMO = 0.0655913385691234  LUMO = 0.0762074903053572
cycle= 50 E= -1896.65183838028  delta_E= -6.21e-05  |g|= 0.0061  |ddm|= 0.0132

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.65183838028
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6518383802845
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 1756 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= -1896.69980562626
  HOMO = 0.0463949532052218  LUMO = 0.0626219040307046
cycle= 1 E= -1896.67692929088  delta_E= 0.0229  |g|= 0.214  |ddm|= 0.554
  HOMO = 0.0992138114622605  LUMO = 0.104530495226262
cycle= 2 E= -1893.06339526679  delta_E= 3.61  |g|= 2.29  |ddm|= 3.56
  HOMO = 0.0523316041027588  LUMO = 0.0611111688718798
cycle= 3 E= -1896.27789435641  delta_E= -3.21  |g|= 0.911  |ddm|= 2.88
  HOMO = 0.0504685774956903  LUMO = 0.0621024887795685
cycle= 4 E= -1896.67360558079  delta_E= -0.396  |g|= 0.216  |ddm|= 1.94
  HOMO = 0.0534679033534947  LUMO = 0.0608627074579835
cycle= 5 E= -1896.69889277639  delta_E= -0.0253  |g|= 0.0666  |ddm|= 0.449
  HOMO = 0.0527136069878371  LUMO = 0.0608510158319007
cycle= 6 E= -1896.68782558769  delta_E= 0.0111  |g|= 0.171  |ddm|= 0.416
  HOMO = 0.0522556187050752  LUMO = 0.0607386940203139
cycle= 7 E= -1896.6927071522  delta_E= -0.00488  |g|= 0.136  |ddm|= 0.0678
  HOMO = 0.0522016600551449  LUMO = 0.0611832561745476
cycle= 8 E= -1896.68853230651  delta_E= 0.00417  |g|= 0.167  |ddm|= 0.0601
  HOMO = 0.0523575170847666  LUMO = 0.0612488898818541
cycle= 9 E= -1896.67906716361  delta_E= 0.00947  |g|= 0.223  |ddm|= 0.0955
  HOMO = 0.0520845830873479  LUMO = 0.0614485973926857
cycle= 10 E= -1896.68055180596  delta_E= -0.00148  |g|= 0.214  |ddm|= 0.0211
  HOMO = 0.0511778664946165  LUMO = 0.0613238060566905
cycle= 11 E= -1896.69913211983  delta_E= -0.0186  |g|= 0.058  |ddm|= 0.266
  HOMO = 0.0509794007474036  LUMO = 0.0614947308356911
cycle= 12 E= -1896.70050050478  delta_E= -0.00137  |g|= 0.0199  |ddm|= 0.0708
  HOMO = 0.0504797651523152  LUMO = 0.0616192115194551
cycle= 13 E= -1896.70009453257  delta_E= 0.000406  |g|= 0.0353  |ddm|= 0.105
  HOMO = 0.0508527820933655  LUMO = 0.0614720990597845
cycle= 14 E= -1896.70067382841  delta_E= -0.000579  |g|= 0.00342  |ddm|= 0.0749
  HOMO = 0.0508323955645581  LUMO = 0.0614921296144529
cycle= 15 E= -1896.70067922512  delta_E= -5.4e-06  |g|= 0.000195  |ddm|= 0.00651
  HOMO = 0.0508423278567081  LUMO = 0.0614860715398293
cycle= 16 E= -1896.70067891244  delta_E= 3.13e-07  |g|= 0.000866  |ddm|= 0.00185
  HOMO = 0.0508407313001493  LUMO = 0.0614906446293008
cycle= 17 E= -1896.7006791855  delta_E= -2.73e-07  |g|= 0.000379  |ddm|= 0.000935
  HOMO = 0.0508313896880706  LUMO = 0.061489521606719
cycle= 18 E= -1896.70067922448  delta_E= -3.9e-08  |g|= 0.000254  |ddm|= 0.00121
  HOMO = 0.0508339344114682  LUMO = 0.0614902043624259
cycle= 19 E= -1896.70067924912  delta_E= -2.46e-08  |g|= 9.69e-05  |ddm|= 0.0003
  HOMO = 0.0508343615275478  LUMO = 0.0614902588379998
cycle= 20 E= -1896.70067925134  delta_E= -2.21e-09  |g|= 6.95e-05  |ddm|= 9.86e-05
  HOMO = 0.0508346537358187  LUMO = 0.0614898799437894
cycle= 21 E= -1896.70067925354  delta_E= -2.2e-09  |g|= 1.78e-05  |ddm|= 0.000122
  HOMO = 0.0508349852673015  LUMO = 0.0614900910730058
cycle= 22 E= -1896.70067925362  delta_E= -8.46e-11  |g|= 1.01e-05  |ddm|= 3.58e-05
converged SCF energy = -1896.70067925362
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 1771 MB)


Excited State energies (eV)
[0.13411872 0.61178452 0.7943093 ]
Combined effects: {'s1_exe_effect': 0.0001019969180757474, 's2_exe_effect': -0.03190268018930542, 's3_exe_effect': -0.0035094390897371097}

Final statistics written to: logs_20260904_223523/calculation_summary.out
Raw properties appended to: logs_20260904_223523/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_22-39-14/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223523/ -> logs/
All expected output files were created.
