Hi there，recently，i use psi4 to decompose the interaction energy between two molecules. But this system(216 atoms) is too large to calculate due to the lack of hard disk space. The disk that i used is 2T, while the calculation needs more. So i am wondering that if you can give me some suggestions to change the default configuration to reduce the disk need in this system. i will appreciate for your help.
Here is the output:
Basis Set: JUN-CC-PVDZ
Number of shells: 1478
Number of basis function: 3230
Number of Cartesian functions: 3394
Spherical Harmonics?: true
Max angular momentum: 2
CHF Iterations converged Ind20,r (A<-B) = -0.044691009802 [Eh] Ind20,r (B<-A) = -0.038255718015 [Eh] Ind20,r = -0.082946727817 [Eh] Exch-Ind20,r (A<-B) = 0.021884140618 [Eh] Exch-Ind20,r (B<-A) = 0.037050211884 [Eh] Exch-Ind20,r = 0.058934352502 [Eh] Disp20 = -0.231213037229 [Eh] Disp20 (SS) = -0.115606518614 [Eh] Disp20 (OS) = -0.115606518614 [Eh]
Traceback (most recent call last):
File “/home/Aridea/psi4conda/bin/psi4”, line 269, in
File “”, line 258, in
File “/home/Aridea/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 492, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/Aridea/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3438, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1530822628409/work/psi4/src/psi4/libpsio/error.cc on line: 129
The most recent 5 function calls were:
psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)
Psi4 stopped on: Thursday, 07 November 2019 04:33PM Psi4 wall time for execution: 6 days, 9:36:55.98
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.