Dear developers,
When I run SAPT0 calculation, I encounter this error.
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// SAPT0 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on localhost
*** at Fri Apr 28 00:03:49 2017
SAPT0
Ed Hohenstein
6 June 2009
Orbital Information
NSO = 2294
NMO = 2275
NRI = 8740
NOCC A = 345
NOCC B = 25
FOCC A = 113
FOCC B = 9
NVIR A = 1930
NVIR B = 2250
Elst10,r = -0.137706942885 [Eh]
Exch10 = 0.043285384180 [Eh]
Exch10 (S^2) = 0.043123193889 [Eh]
Iter Energy [mEh] dE [mEh] Residual Time [s]
1 -27.85198416 27.851984158 67.915882023 1489
2 -22.93186629 -4.920117864 12.196336213 2965
3 -23.81441410 0.882547810 5.290100067 4434
4 -24.34716836 0.532754260 1.345569814 5907
5 -24.36605195 0.018883585 0.654189624 7375
6 -24.32743116 -0.038620786 0.318750773 8844
7 -24.32038276 -0.007048408 0.155255301 10317
8 -24.32695615 0.006573394 0.076378117 11811
9 -24.32905964 0.002103491 0.025285757 13287
10 -24.32876767 -0.000291974 0.009882537 14759
11 -24.32841661 -0.000351061 0.003492943 16229
12 -24.32841977 0.000003167 0.001264101 17699
13 -24.32845744 0.000037669 0.000543155 19167
14 -24.32846336 0.000005920 0.000246419 20633
15 -24.32845764 -0.000005722 0.000121412 22102
16 -24.32845600 -0.000001642 0.000048372 23581
17 -24.32845670 0.000000707 0.000018696 25052
18 -24.32845704 0.000000338 0.000006795 26548
19 -24.32845699 -0.000000051 0.000002788 28020
20 -24.32845694 -0.000000052 0.000001118 29500
21 -24.32845694 -0.000000002 0.000000457 30990
CHF Iterations converged
Iter Energy [mEh] dE [mEh] Residual Time [s]
1 -5.36779372 5.367793717 10.512363188 1405
2 -5.97181673 0.604023009 3.313971065 2824
3 -6.15163387 0.179817146 0.592694880 4245
4 -6.13915938 -0.012474489 0.151493048 5669
5 -6.13634582 -0.002813567 0.031847819 7093
6 -6.13694621 0.000600397 0.007739210 8516
7 -6.13704365 0.000097441 0.002158777 9938
8 -6.13700926 -0.000034393 0.000527336 11363
9 -6.13700557 -0.000003688 0.000092081 12810
10 -6.13700732 0.000001743 0.000022832 14248
11 -6.13700739 0.000000077 0.000005971 15685
12 -6.13700728 -0.000000111 0.000001174 17132
13 -6.13700729 0.000000012 0.000000281 18564
CHF Iterations converged
Ind20,r (A<-B) = -0.024328456936 [Eh]
Ind20,r (B<-A) = -0.006137007293 [Eh]
Ind20,r = -0.030465464230 [Eh]
Exch-Ind20,r (A<-B) = 0.006863519827 [Eh]
Exch-Ind20,r (B<-A) = 0.004658621112 [Eh]
Exch-Ind20,r = 0.011522140939 [Eh]
An error has occurred python-side. Traceback (most recent call last):
File “”, line 204, in
File “/home/captain/chemsoft/psi4/share/psi4/python/driver.py”, line 446, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/captain/chemsoft/psi4/share/psi4/python/procedures/proc.py”, line 2851, in run_sapt
e_sapt = psi4.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
MemoryError
Is my system too large (160 atoms and 2294 basis functions)?
I found some temporary files in scratch file are so large (more than 200GB).
Can the memory (50GB) or disk space (1TB) meet the SAPT0 calculation need?