Dear all,
I am running a calculation of sapt0/avdz for a molecule about 150 atoms. This generates a very large amount temporary file (over 3T).
Is there any way to overcome this problem?
Thank you for your help.
That does sound like a large file, but with a large system, it’s not necessarily unexpected. You could (1) make sure the SCF is DF set scf_type df, (2) make sure running FC set freeze_core true, and stint on the basis set basis jun-cc-pvdz. If you want to post your input, I can check for red flags. But an ample local scratch drive might be the best route. Is the calc actually stopping (other than for disk full)?
Dear loriab,
thanks for your help. I will take a try for your suggestion tomorrow. Below is my input:
(On a related note, the SCF parameters used in this input give different convergence results on different machines. For certain machine, these parameters work well, while for certain machine, the SCF convergence failed.)
The calculation “stops” at “SO Integrals not on disk. Computing…” (Does SO mean spin orbit here? I didn’t ask for SOC calculation)
memory 800Mb
molecule water_dimer {
1 1
Co 0.92283065886560 2.54513459282679 3.36482919282136
N 0.98243080285871 4.00390772407233 4.49050376300492
C 1.04492220768115 5.25076663416565 3.94996502137355
C 1.08992553823342 6.37625559518762 4.78594233410633
H 1.13850390304337 7.37598212664315 4.36332219773343
C 1.06959659991062 6.18713235721776 6.17449691213096
H 1.10392196348046 7.04789581212154 6.83845790546560
C 1.00518687291580 4.89422399977732 6.71165963941060
H 0.99032483787724 4.74084159995537 7.78712181644942
C 0.96132059647542 3.79975801102004 5.83533144087028
C 1.05219860547364 5.18629811792439 2.48122844684548
N 0.99886377704876 3.95452355691612 2.00991102068861
C 1.11208722097105 6.44313383509823 1.66383136051259
H 1.99067042428518 7.03975903069610 1.94798041984265
H 0.22747920097708 7.06683637684909 1.85995617207524
H 1.15946176060576 6.23252170115849 0.59413930881904
C 0.89404016824165 2.36463463143693 6.14743578980192
N 0.86798534818674 1.59506886224111 5.07543890978590
C 0.86231668151347 1.89592147142076 7.57234853510904
H 0.03426718983982 2.37718176832545 8.11200203580435
H 1.78923125753106 2.18546163194445 8.08921201897862
H 0.74839037333257 0.81299173127357 7.64398806394362
C 0.97917452315887 3.71122081213052 0.57401309633428
C 2.20541626840973 3.44046729361468 -0.08687043602435
C 2.15551156540894 3.19825299413195 -1.46889442038842
H 3.07963431254107 3.00172446722876 -2.00878576807531
C 0.94684309194286 3.20308988794008 -2.16601980821850
H 0.93494031259410 3.01245802896732 -3.23766877027905
C -0.24676581114732 3.44396741055088 -1.48606922638849
H -1.18456973415017 3.43385968317948 -2.03837845162100
C -0.26682282667091 3.69951062738428 -0.10486484062538
C 3.55610518648488 3.42389054588236 0.64094443795996
H 3.35748981337575 3.45340915238540 1.72096587409716
C 4.35690355388682 2.12733402868837 0.36652127414465
H 3.77004680719160 1.23132219648798 0.60267761197806
H 5.26710140144144 2.11103492194469 0.97981829308172
H 4.66830523973031 2.05490960321061 -0.68293289693430
C 4.40858474238667 4.67154199822218 0.29262822844492
H 5.34854178544692 4.66385074701399 0.86006523102344
H 3.88113304042441 5.60561727047528 0.52378394566770
H 4.66182583085593 4.69060256436319 -0.77534633632163
C -1.61057424095469 3.93923862624237 0.59647101398244
H -1.41696257172227 4.09001937574813 1.66615809165309
C -2.32173789705157 5.21227638466566 0.07140797210662
H -3.24550128702230 5.39261596569670 0.63664969744551
H -2.59475299465883 5.11041620195955 -0.98661660482300
H -1.68715904505206 6.10271007623614 0.16440138331621
C -2.54362996730753 2.70736114561740 0.47944187942219
H -3.46898570276388 2.87790286136438 1.04506677198904
H -2.06610990036000 1.80142736067466 0.87214072031203
H -2.82364884987201 2.51155550982714 -0.56322840377755
C 0.82372907595984 0.14524363473707 5.20427983324263
C -0.43555625458351 -0.50465275958267 5.12959604234929
C -0.44941841722549 -1.90400818396200 5.24049281350543
H -1.39991830136746 -2.43216191383087 5.20097399109918
C 0.72967054227660 -2.63339441659765 5.39848034984898
H 0.69267772909722 -3.71814445582831 5.48131154322060
C 1.95622757662378 -1.97115406388605 5.44120237077176
H 2.87011195033037 -2.55169734994123 5.55266940361069
C 2.04017820609781 -0.57220215001842 5.34272926506472
C -1.75419150248982 0.26085610840262 4.95885673311974
H -1.50831670349238 1.29819838462317 4.69257532064763
C -2.62246177718989 -0.30434607934142 3.80839211217947
H -3.50110570220722 0.33483319991948 3.65300258391813
H -2.98838246975820 -1.31433442746996 4.03109361430356
H -2.06408192417865 -0.35241867867643 2.86555756239580
C -2.56502899195610 0.30242060600695 6.28011777665078
H -3.48182700847086 0.89214088705992 6.14862227983289
H -1.98912752001550 0.74990765069458 7.10002591994382
H -2.85787770324448 -0.70778469326871 6.59464287532803
C 3.41844032755149 0.10186037424897 5.37263882773846
H 3.27383178737981 1.18502855776336 5.27183560727214
C 4.15745753356791 -0.14245923296157 6.71289219182372
H 5.10696828227111 0.40845222357241 6.72963807690989
H 4.38918374533683 -1.20571680460469 6.85463769972779
H 3.56032987102621 0.18304533852326 7.57412212836645
C 4.29763287101560 -0.34572833005656 4.17742935358639
H 3.80344592988693 -0.15017354891817 3.21798757627606
H 4.52353584418735 -1.41844914347107 4.22440426299372
H 5.25263465184887 0.19587657161471 4.18571852655113
–
0 1
N 0.86917353698998 1.10099577704799 2.24999903575017
N 0.83227217883647 0.21696800809467 1.56685245691516
units angstrom
no_reorient
symmetry c1
}
basis {
assign W aug-cc-pvdz-pp
assign Fe aug-cc-pvdz
assign Re aug-cc-pvdz-pp
assign Co aug-cc-pvdz
assign Cr aug-cc-pvdz
assign C aug-cc-pvdz
assign H aug-cc-pvdz
assign O aug-cc-pvdz
assign N aug-cc-pvdz
assign P aug-cc-pvdz
assign F aug-cc-pvdz
}
set {
damping_percentage 45
MAXITER 300
STABILITY_ANALYSIS check
guess gwh #core #sad
DIIS_MAX_VECS 20
#DIIS_START 5
E_CONVERGENCE 1e-6
D_CONVERGENCE 1e-5
}
energy(‘sapt0’)
This is the end of my output
@DF-RHF iter 185: -2965.54439017271943 4.09837e-08 8.54550e-06 DIIS/DAMP=20%
@DF-RHF iter 186: -2965.54439013355113 3.91683e-08 8.54532e-06 DIIS/DAMP=20%
@DF-RHF iter 187: -2965.54439009922407 3.43271e-08 8.54516e-06 DIIS/DAMP=20%
@DF-RHF iter 188: -2965.54439007297060 2.62535e-08 8.54504e-06 DIIS/DAMP=20%
@DF-RHF iter 189: -2965.54439005552740 1.74432e-08 8.54493e-06 DIIS/DAMP=20%
@DF-RHF iter 190: -2965.54439004684718 8.68022e-09 8.54484e-06 DIIS/DAMP=20%
Energy and wave function converged.
SO Integrals not on disk. Computing…
And the scratch folder begins to explode.
SO means “symmetry orbital.”
What version of Psi are you using?
Thank you. I am using Psi4 1.3.2.release, Git: Rev {HEAD} ecbda83
I’d also try removing the stability analysis keyword, in case that’s triggering exact ints. Note that your e_/d_conv keywords are of limited use, as it was decided that SAPT should always converge tightly, psi4/proc.py at master · psi4/psi4 · GitHub .