
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_223540
converged SCF energy = -1896.65185520432
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: -1896.6518552043194 (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: 0.403187
                t2_exe: 0.566016
                t3_exe: 1.515638
============================================================


Running combined calculation with all 152 surface points...
Summary log initialized: logs_20260904_223540/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AS2/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/tmpw9oxutn0.chk
max_memory 4000 MB (current use 1727 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= -1896.65185520412
  HOMO = 0.065540725308437  LUMO = 0.0762187812378977
cycle= 1 E= -1896.65185488616  delta_E= 3.18e-07  |g|= 0.000833  |ddm|= 0.00161
  HOMO = 0.0653047176790116  LUMO = 0.0762788441869382
cycle= 2 E= -1896.6515503447  delta_E= 0.000305  |g|= 0.0256  |ddm|= 0.0506
  HOMO = 0.0655356917861501  LUMO = 0.0762200054837356
cycle= 3 E= -1896.65185518778  delta_E= -0.000305  |g|= 0.000191  |ddm|= 0.0494
  HOMO = 0.0655350572689397  LUMO = 0.0762201207009024
cycle= 4 E= -1896.65185519686  delta_E= -9.08e-09  |g|= 0.000129  |ddm|= 0.00012
  HOMO = 0.0655339735106206  LUMO = 0.0762203950527831
cycle= 5 E= -1896.6518552042  delta_E= -7.34e-09  |g|= 2.25e-05  |ddm|= 0.0002
  HOMO = 0.0655338747103887  LUMO = 0.0762204752781035
cycle= 6 E= -1896.65185520435  delta_E= -1.44e-10  |g|= 7.23e-06  |ddm|= 2.84e-05
converged SCF energy = -1896.65185520435
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6518552043485
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 1862 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= -1896.6998673318
  HOMO = 0.0485349760582912  LUMO = 0.0617362334833828
cycle= 1 E= -1896.69027838658  delta_E= 0.00959  |g|= 0.146  |ddm|= 0.372
  HOMO = 0.0793923936205282  LUMO = 0.0970573690041646
cycle= 2 E= -1896.00175432606  delta_E= 0.689  |g|= 1.14  |ddm|=  2.2
  HOMO = 0.0542962849409463  LUMO = 0.0610599001779191
cycle= 3 E= -1896.62248786859  delta_E= -0.621  |g|= 0.427  |ddm|=  1.6
  HOMO = 0.0510546027941598  LUMO = 0.0609278941815769
cycle= 4 E= -1896.69919201952  delta_E= -0.0767  |g|= 0.0601  |ddm|= 0.801
  HOMO = 0.0521500076878415  LUMO = 0.0611218692350377
cycle= 5 E= -1896.69748037159  delta_E= 0.00171  |g|= 0.086  |ddm|= 0.256
  HOMO = 0.0517291891599554  LUMO = 0.0613025812939623
cycle= 6 E= -1896.69764505601  delta_E= -0.000165  |g|= 0.0823  |ddm|= 0.0205
  HOMO = 0.0513469246458062  LUMO = 0.0614766478910237
cycle= 7 E= -1896.69952776272  delta_E= -0.00188  |g|= 0.05  |ddm|= 0.0578
  HOMO = 0.051120457841443  LUMO = 0.0614680173402617
cycle= 8 E= -1896.7002960985  delta_E= -0.000768  |g|= 0.0287  |ddm|= 0.0394
  HOMO = 0.0509273066401289  LUMO = 0.0614933741154934
cycle= 9 E= -1896.70064828185  delta_E= -0.000352  |g|= 0.00816  |ddm|= 0.0389
  HOMO = 0.0507315722819619  LUMO = 0.0615103732505386
cycle= 10 E= -1896.70063745602  delta_E= 1.08e-05  |g|= 0.00942  |ddm|= 0.0339
  HOMO = 0.0508074807669934  LUMO = 0.0614871243322922
cycle= 11 E= -1896.70067720025  delta_E= -3.97e-05  |g|= 0.0021  |ddm|= 0.0142
  HOMO = 0.0508294066887635  LUMO = 0.0614898224106721
cycle= 12 E= -1896.70067915185  delta_E= -1.95e-06  |g|= 0.00046  |ddm|= 0.00315
  HOMO = 0.0508370670011947  LUMO = 0.061490325768708
cycle= 13 E= -1896.70067924615  delta_E= -9.43e-08  |g|= 0.000132  |ddm|= 0.00115
  HOMO = 0.0508365114087267  LUMO = 0.0614893957308441
cycle= 14 E= -1896.70067923948  delta_E= 6.67e-09  |g|= 0.000175  |ddm|= 0.000113
  HOMO = 0.0508357659266927  LUMO = 0.0614899421381752
cycle= 15 E= -1896.7006792513  delta_E= -1.18e-08  |g|= 7.1e-05  |ddm|= 0.0002
  HOMO = 0.0508350153680147  LUMO = 0.0614899657374703
cycle= 16 E= -1896.70067925361  delta_E= -2.31e-09  |g|= 1.07e-05  |ddm|= 0.000131
  HOMO = 0.0508350282330786  LUMO = 0.0614899813885738
cycle= 17 E= -1896.70067925366  delta_E= -5e-11  |g|= 6.35e-06  |ddm|= 1.31e-05
converged SCF energy = -1896.70067925366
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 1882 MB)


Excited State energies (eV)
[0.37656204 0.56901015 1.54404039]
Combined effects: {'t1_exe_effect': -0.02661735343970595, 't2_exe_effect': 0.0029986181719823257, 't3_exe_effect': 0.02840636885474468}

Final statistics written to: logs_20260904_223540/calculation_summary.out
Raw properties appended to: logs_20260904_223540/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_22-38-48/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223540/ -> logs/
All expected output files were created.
