Thank you so much for your response! That works now. But when I increase the system size (add more atoms), it reaches to integral step, but still failed as shown below:
=> Loading Basis Set <=
Name: (6-31G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-16, 49-80 entry TI line 1474 file /global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/share/psi4/basis/def2-universal-jkfit.gbs
atoms 17-48 entry C line 121 file /global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 81-112 entry O line 221 file /global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 113-144 entry H line 51 file /global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/share/psi4/basis/cc-pvdz-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 720.343 GiB; user supplied 1396.984 GiB. Using in-core AOs.
Traceback (most recent call last):
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/resp/examples/try.py", line 106, in <module>
charges1 = resp.resp([mol], options)
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/resp/resp/driver.py", line 156, in resp
psi4.prop(options['METHOD_ESP'], properties=['GRID_ESP'])
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/driver.py", line 907, in properties
wfn = procedures['properties'][lowername](lowername, **kwargs)
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/proc.py", line 2993, in run_scf_property
scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 83, in scf_compute_energy
self.initialize()
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 193, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File "/global/project/projectdirs/m1046/Xiaobo/installed_software/intel/oneapi/intelpython/latest/envs/resp/lib/python3.9/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 128, in initialize_jk
jk.initialize()
MemoryError: std::bad_alloc
As you can see, it is finally killed. (I set psi4.set_memory('2000 GB')
)
Do you know why this happens? Thank you so much for your help!. I attached the geometry input as shown below:
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
TI 5.674064824248 4.991329330058 -0.000000000000 47.947941980000
TI 4.052903824248 -3.341470693386 -0.000000000000 47.947941980000
TI 2.431742824248 -0.563870716830 -0.000000000000 47.947941980000
TI 0.810581824248 2.213729259726 -0.000000000000 47.947941980000
TI -4.052903175752 4.991329330058 -0.000000000000 47.947941980000
TI -5.674064175752 -3.341470693386 -0.000000000000 47.947941980000
TI 5.674064824248 -0.563870716830 -0.000000000000 47.947941980000
TI 4.052903824248 2.213729259726 -0.000000000000 47.947941980000
TI -0.810581175752 4.991329330058 -0.000000000000 47.947941980000
TI -2.431742175752 -3.341470693386 -0.000000000000 47.947941980000
TI -4.052903175752 -0.563870716830 -0.000000000000 47.947941980000
TI -5.674064175752 2.213729259726 -0.000000000000 47.947941980000
TI 2.431740824248 4.991329330058 -0.000000000000 47.947941980000
TI 0.810579824248 -3.341470693386 -0.000000000000 47.947941980000
TI -0.810581175752 -0.563870716830 -0.000000000000 47.947941980000
TI -2.431742175752 2.213729259726 -0.000000000000 47.947941980000
C 5.674064824248 -4.267337352238 1.204045920000 12.000000000000
C 4.052903824248 -1.489737375682 1.204045920000 12.000000000000
C 2.431742824248 1.287862600874 1.204045920000 12.000000000000
C 0.810581824248 4.065462577430 1.204045920000 12.000000000000
C -4.052903175752 -4.267337352238 1.204045920000 12.000000000000
C -5.674064175752 -1.489737375682 1.204045920000 12.000000000000
C 5.674064824248 1.287862600874 1.204045920000 12.000000000000
C 4.052903824248 4.065462577430 1.204045920000 12.000000000000
C -0.810581175752 -4.267337352238 1.204045920000 12.000000000000
C -2.431742175752 -1.489737375682 1.204045920000 12.000000000000
C -4.052903175752 1.287862600874 1.204045920000 12.000000000000
C -5.674064175752 4.065462577430 1.204045920000 12.000000000000
C 2.431740824248 -4.267337352238 1.204045920000 12.000000000000
C 0.810579824248 -1.489737375682 1.204045920000 12.000000000000
C -0.810581175752 1.287862600874 1.204045920000 12.000000000000
C -2.431742175752 4.065462577430 1.204045920000 12.000000000000
C -5.674064175752 -5.193204011090 -1.204045920000 12.000000000000
C 5.674064824248 -2.415604034534 -1.204045920000 12.000000000000
C 4.052903824248 0.361995942022 -1.204045920000 12.000000000000
C 2.431742824248 3.139595918578 -1.204045920000 12.000000000000
C -2.431742175752 -5.193204011090 -1.204045920000 12.000000000000
C -4.052903175752 -2.415604034534 -1.204045920000 12.000000000000
C -5.674064175752 0.361995942022 -1.204045920000 12.000000000000
C 5.674064824248 3.139595918578 -1.204045920000 12.000000000000
C 0.810579824248 -5.193204011090 -1.204045920000 12.000000000000
C -0.810581175752 -2.415604034534 -1.204045920000 12.000000000000
C -2.431742175752 0.361995942022 -1.204045920000 12.000000000000
C -4.052903175752 3.139595918578 -1.204045920000 12.000000000000
C 4.052901824248 -5.193204011090 -1.204045920000 12.000000000000
C 2.431740824248 -2.415604034534 -1.204045920000 12.000000000000
C 0.810579824248 0.361995942022 -1.204045920000 12.000000000000
C -0.810581175752 3.139595918578 -1.204045920000 12.000000000000
TI -5.674064175752 -5.193204011090 2.488231260000 47.947941980000
TI 5.674064824248 -2.415604034534 2.488231260000 47.947941980000
TI 4.052903824248 0.361995942022 2.488231260000 47.947941980000
TI 2.431742824248 3.139595918578 2.488231260000 47.947941980000
TI -2.431742175752 -5.193204011090 2.488231260000 47.947941980000
TI -4.052903175752 -2.415604034534 2.488231260000 47.947941980000
TI -5.674064175752 0.361995942022 2.488231260000 47.947941980000
TI 5.674064824248 3.139595918578 2.488231260000 47.947941980000
TI 0.810579824248 -5.193204011090 2.488231260000 47.947941980000
TI -0.810581175752 -2.415604034534 2.488231260000 47.947941980000
TI -2.431742175752 0.361995942022 2.488231260000 47.947941980000
TI -4.052903175752 3.139595918578 2.488231260000 47.947941980000
TI 4.052901824248 -5.193204011090 2.488231260000 47.947941980000
TI 2.431740824248 -2.415604034534 2.488231260000 47.947941980000
TI 0.810579824248 0.361995942022 2.488231260000 47.947941980000
TI -0.810581175752 3.139595918578 2.488231260000 47.947941980000
TI 5.674064824248 -4.267337352238 -2.488231260000 47.947941980000
TI 4.052903824248 -1.489737375682 -2.488231260000 47.947941980000
TI 2.431742824248 1.287862600874 -2.488231260000 47.947941980000
TI 0.810581824248 4.065462577430 -2.488231260000 47.947941980000
TI -4.052903175752 -4.267337352238 -2.488231260000 47.947941980000
TI -5.674064175752 -1.489737375682 -2.488231260000 47.947941980000
TI 5.674064824248 1.287862600874 -2.488231260000 47.947941980000
TI 4.052903824248 4.065462577430 -2.488231260000 47.947941980000
TI -0.810581175752 -4.267337352238 -2.488231260000 47.947941980000
TI -2.431742175752 -1.489737375682 -2.488231260000 47.947941980000
TI -4.052903175752 1.287862600874 -2.488231260000 47.947941980000
TI -5.674064175752 4.065462577430 -2.488231260000 47.947941980000
TI 2.431740824248 -4.267337352238 -2.488231260000 47.947941980000
TI 0.810579824248 -1.489737375682 -2.488231260000 47.947941980000
TI -0.810581175752 1.287862600874 -2.488231260000 47.947941980000
TI -2.431742175752 4.065462577430 -2.488231260000 47.947941980000
O 5.674064824248 4.991329330058 3.482042162040 15.994914619570
O 4.052903824248 -3.341470693386 3.482042162040 15.994914619570
O 2.431742824248 -0.563870716830 3.482042162040 15.994914619570
O 0.810581824248 2.213729259726 3.482042162040 15.994914619570
O -4.052903175752 4.991329330058 3.482042162040 15.994914619570
O -5.674064175752 -3.341470693386 3.482042162040 15.994914619570
O 5.674064824248 -0.563870716830 3.482042162040 15.994914619570
O 4.052903824248 2.213729259726 3.482042162040 15.994914619570
O -0.810581175752 4.991329330058 3.482042162040 15.994914619570
O -2.431742175752 -3.341470693386 3.482042162040 15.994914619570
O -4.052903175752 -0.563870716830 3.482042162040 15.994914619570
O -5.674064175752 2.213729259726 3.482042162040 15.994914619570
O 2.431740824248 4.991329330058 3.482042162040 15.994914619570
O 0.810579824248 -3.341470693386 3.482042162040 15.994914619570
O -0.810581175752 -0.563870716830 3.482042162040 15.994914619570
O -2.431742175752 2.213729259726 3.482042162040 15.994914619570
O 5.674064824248 4.991329330058 -3.482042162040 15.994914619570
O 4.052903824248 -3.341470693386 -3.482042162040 15.994914619570
O 2.431742824248 -0.563870716830 -3.482042162040 15.994914619570
O 0.810581824248 2.213729259726 -3.482042162040 15.994914619570
O -4.052903175752 4.991329330058 -3.482042162040 15.994914619570
O -5.674064175752 -3.341470693386 -3.482042162040 15.994914619570
O 5.674064824248 -0.563870716830 -3.482042162040 15.994914619570
O 4.052903824248 2.213729259726 -3.482042162040 15.994914619570
O -0.810581175752 4.991329330058 -3.482042162040 15.994914619570
O -2.431742175752 -3.341470693386 -3.482042162040 15.994914619570
O -4.052903175752 -0.563870716830 -3.482042162040 15.994914619570
O -5.674064175752 2.213729259726 -3.482042162040 15.994914619570
O 2.431740824248 4.991329330058 -3.482042162040 15.994914619570
O 0.810579824248 -3.341470693386 -3.482042162040 15.994914619570
O -0.810581175752 -0.563870716830 -3.482042162040 15.994914619570
O -2.431742175752 2.213729259726 -3.482042162040 15.994914619570
H 0.810581824248 2.213729259726 4.482042162040 1.007825032230
H 4.052903824248 2.213729259726 -4.482042162040 1.007825032230
H -5.674064175752 2.213729259726 -4.482042162040 1.007825032230
H 2.431740824248 4.991329330058 -4.482042162040 1.007825032230
H -2.431742175752 -3.341470693386 -4.482042162040 1.007825032230
H -2.431742175752 2.213729259726 4.482042162040 1.007825032230
H -4.052903175752 4.991329330058 -4.482042162040 1.007825032230
H 4.052903824248 -3.341470693386 -4.482042162040 1.007825032230
H -5.674064175752 -3.341470693386 4.482042162040 1.007825032230
H -2.431742175752 -3.341470693386 4.482042162040 1.007825032230
H 4.052903824248 2.213729259726 4.482042162040 1.007825032230
H 0.810579824248 -3.341470693386 4.482042162040 1.007825032230
H 0.810579824248 -3.341470693386 -4.482042162040 1.007825032230
H 2.431740824248 4.991329330058 4.482042162040 1.007825032230
H 4.052903824248 -3.341470693386 4.482042162040 1.007825032230
H 5.674064824248 -0.563870716830 -4.482042162040 1.007825032230
H 0.810581824248 2.213729259726 -4.482042162040 1.007825032230
H -0.810581175752 4.991329330058 4.482042162040 1.007825032230
H 2.431742824248 -0.563870716830 4.482042162040 1.007825032230
H -4.052903175752 4.991329330058 4.482042162040 1.007825032230
H -5.674064175752 2.213729259726 4.482042162040 1.007825032230
H 5.674064824248 -0.563870716830 4.482042162040 1.007825032230
H -2.431742175752 2.213729259726 -4.482042162040 1.007825032230
H 2.431742824248 -0.563870716830 -4.482042162040 1.007825032230
H 5.674064824248 4.991329330058 -4.482042162040 1.007825032230
H -4.052903175752 -0.563870716830 -4.482042162040 1.007825032230
H -0.810581175752 -0.563870716830 4.482042162040 1.007825032230
H -0.810581175752 -0.563870716830 -4.482042162040 1.007825032230
H -0.810581175752 4.991329330058 -4.482042162040 1.007825032230
H -4.052903175752 -0.563870716830 4.482042162040 1.007825032230
H -5.674064175752 -3.341470693386 -4.482042162040 1.007825032230
H 5.674064824248 4.991329330058 4.482042162040 1.007825032230