Dear psi4 developers and users,
I’d like to do energy decomposition of tips-pentacene which contains 200 atoms in the dimer.The method I used is SAPT0. The biggest temporary files size is about 520G, but then it decreases.Now,the temporary files size is about 450G. The task is stilling running but no new file is generated and update.
Here is my input file.
memory 7000 mb
molecule tips_pentacene {
0 1
Si 1.82440000 5.69810000 22.72780000
C 3.28960000 7.63430000 18.96840000
C 2.35630000 8.36230000 18.19270000
C 1.03640000 8.57860000 18.62340000
H 0.77340000 8.24560000 19.47240000
C 0.10460000 9.25710000 17.85920000
C -1.23890000 9.46920000 18.29650000
H -1.51220000 9.14130000 19.14620000
C -2.12800000 10.12770000 17.52230000
H -3.01410000 10.26580000 17.83550000
C -1.74720000 10.61710000 16.24410000
H -2.38510000 11.07170000 15.70680000
C -0.49280000 10.44390000 15.78480000
H -0.25780000 10.78300000 14.92880000
C 0.49130000 9.75640000 16.56470000
C 1.79140000 9.56890000 16.13220000
H 2.04620000 9.91490000 15.28440000
C 4.61470000 7.43250000 18.51720000
C 2.86530000 7.06260000 20.21540000
C 2.47860000 6.54470000 21.23300000
C 2.34600000 3.88990000 22.64290000
H 1.98730000 3.43470000 23.45740000
C 1.76120000 3.17180000 21.41310000
H 2.02860000 3.64780000 20.59860000
H 0.78370000 3.15790000 21.47820000
H 2.09930000 2.25220000 21.38020000
C 3.87150000 3.74520000 22.66720000
H 4.11090000 2.79610000 22.60950000
H 4.22210000 4.11960000 23.50200000
H 4.25820000 4.22590000 21.90660000
C 2.62450000 6.52290000 24.21200000
H 3.61150000 6.43940000 24.07150000
C 2.33420000 5.83750000 25.54850000
H 2.90580000 6.22480000 26.24390000
H 2.51840000 4.87840000 25.47120000
H 1.39360000 5.97180000 25.78610000
C 2.34230000 8.02290000 24.30560000
H 1.38920000 8.16510000 24.48440000
H 2.58390000 8.45420000 23.46030000
H 2.87270000 8.41020000 25.03210000
C -0.04420000 5.84340000 22.67900000
H -0.28140000 5.32810000 21.85480000
C -0.70560000 5.05090000 23.75720000
H -0.23350000 4.19970000 23.87480000
H -1.63740000 4.87630000 23.51020000
H -0.67990000 5.55590000 24.59660000
C -0.61210000 7.16050000 22.40530000
H -0.07810000 7.61030000 21.71640000
H -0.60550000 7.69590000 23.22600000
H -1.53430000 7.05980000 22.08890000
Si 5.54150000 10.61710000 12.69070000
C 4.07630000 8.68090000 16.45020000
C 5.00950000 7.95290000 17.22580000
C 6.32950000 7.73660000 16.79510000
H 6.59240000 8.06960000 15.94610000
C 7.26130000 7.05810000 17.55930000
C 8.60480000 6.84600000 17.12200000
H 8.87810000 7.17380000 16.27230000
C 9.49390000 6.18750000 17.89620000
H 10.38000000 6.04940000 17.58300000
C 9.11300000 5.69810000 19.17440000
H 9.75090000 5.24350000 19.71170000
C 7.85860000 5.87130000 19.63370000
H 7.62370000 5.53220000 20.48970000
C 6.87460000 6.55880000 18.85380000
C 5.57450000 6.74620000 19.28630000
H 5.31960000 6.40030000 20.13410000
C 2.75110000 8.88260000 16.90130000
C 4.50050000 9.25260000 15.20320000
C 4.88720000 9.77050000 14.18560000
C 5.01980000 12.42530000 12.77560000
H 5.37850000 12.88040000 11.96110000
C 5.60470000 13.14340000 14.00540000
H 5.33730000 12.66740000 14.81990000
H 6.58210000 13.15730000 13.94030000
H 5.26660000 14.06290000 14.03830000
C 3.49440000 12.57000000 12.75130000
H 3.25500000 13.51900000 12.80900000
H 3.14370000 12.19550000 11.91650000
H 3.10770000 12.08930000 13.51190000
C 4.74140000 9.79230000 11.20660000
H 3.75440000 9.87580000 11.34700000
C 5.03160000 10.47770000 9.87000000
H 4.46000000 10.09040000 9.17460000
H 4.84750000 11.43680000 9.94730000
H 5.97220000 10.34330000 9.63250000
C 5.02350000 8.29230000 11.11290000
H 5.97670000 8.15000000 10.93410000
H 4.78190000 7.86100000 11.95820000
H 4.49320000 7.90490000 10.38640000
C 7.41010000 10.47180000 12.73950000
H 7.64720000 10.98710000 13.56370000
C 8.07150000 11.26430000 11.66130000
H 7.59940000 12.11550000 11.54370000
H 9.00330000 11.43890000 11.90830000
H 8.04570000 10.75930000 10.82190000
C 7.97800000 9.15470000 13.01320000
H 7.44390000 8.70490000 13.70210000
H 7.97130000 8.61920000 12.19250000
H 8.90020000 9.25540000 13.32960000
–
0 1
Si 9.19020000 6.51500000 24.24640000
C 10.65550000 8.45120000 20.48690000
C 9.72220000 9.17920000 19.71120000
C 8.40220000 9.39540000 20.14200000
H 8.13930000 9.06250000 20.99100000
C 7.47050000 10.07400000 19.37780000
C 6.12690000 10.28610000 19.81510000
H 5.85360000 9.95820000 20.66480000
C 5.23790000 10.94460000 19.04080000
H 4.35170000 11.08270000 19.35410000
C 5.61870000 11.43400000 17.76270000
H 4.98080000 11.88860000 17.22530000
C 6.87310000 11.26080000 17.30340000
H 7.10810000 11.59990000 16.44740000
C 7.85720000 10.57330000 18.08330000
C 9.15720000 10.38580000 17.65080000
H 9.41210000 10.73180000 16.80300000
C 11.98060000 8.24940000 20.03570000
C 10.23120000 7.87950000 21.73390000
C 9.84450000 7.36160000 22.75150000
C 9.71190000 4.70680000 24.16140000
H 9.35320000 4.25160000 24.97590000
C 9.12700000 3.98870000 22.93170000
H 9.39440000 4.46470000 22.11720000
H 8.14960000 3.97480000 22.99670000
H 9.46510000 3.06910000 22.89880000
C 11.23740000 4.56210000 24.18580000
H 11.47670000 3.61300000 24.12810000
H 11.58800000 4.93650000 25.02060000
H 11.62410000 5.04280000 23.42520000
C 9.99030000 7.33980000 25.73050000
H 10.97730000 7.25630000 25.59010000
C 9.70010000 6.65440000 27.06710000
H 10.27170000 7.04170000 27.76240000
H 9.88420000 5.69530000 26.98980000
H 8.75950000 6.78870000 27.30460000
C 9.70820000 8.83980000 25.82420000
H 8.75510000 8.98200000 26.00290000
H 9.94980000 9.27110000 24.97880000
H 10.23850000 9.22710000 26.55070000
C 7.32170000 6.66030000 24.19750000
H 7.08450000 6.14500000 23.37340000
C 6.66020000 5.86780000 25.27580000
H 7.13240000 5.01660000 25.39340000
H 5.72840000 5.69320000 25.02870000
H 6.68600000 6.37280000 26.11510000
C 6.75380000 7.97740000 23.92380000
H 7.28780000 8.42720000 23.23500000
H 6.76040000 8.51280000 24.74460000
H 5.83160000 7.87670000 23.60750000
Si 12.90730000 11.43400000 14.20920000
C 11.44210000 9.49780000 17.96870000
C 12.37540000 8.76980000 18.74440000
C 13.69530000 8.55350000 18.31370000
H 13.95830000 8.88640000 17.46470000
C 14.62710000 7.87500000 19.07790000
C 15.97070000 7.66290000 18.64060000
H 16.24390000 7.99070000 17.79090000
C 16.85970000 7.00440000 19.41480000
H 17.74580000 6.86630000 19.10160000
C 16.47890000 6.51500000 20.69300000
H 17.11680000 6.06040000 21.23030000
C 15.22450000 6.68820000 21.15230000
H 14.98950000 6.34910000 22.00830000
C 14.24040000 7.37570000 20.37230000
C 12.94030000 7.56310000 20.80480000
H 12.68550000 7.21720000 21.65260000
C 10.11700000 9.69950000 18.41990000
C 11.86640000 10.06940000 16.72170000
C 12.25310000 10.58740000 15.70410000
C 12.38570000 13.24220000 14.29420000
H 12.74440000 13.69730000 13.47970000
C 12.97050000 13.96030000 15.52400000
H 12.70320000 13.48430000 16.33850000
H 13.94800000 13.97420000 15.45890000
H 12.63240000 14.87980000 15.55680000
C 10.86020000 13.38690000 14.26990000
H 10.62080000 14.33590000 14.32760000
H 10.50960000 13.01240000 13.43500000
H 10.47350000 12.90610000 15.03050000
C 12.10730000 10.60910000 12.72510000
H 11.12020000 10.69260000 12.86560000
C 12.39750000 11.29460000 11.38860000
H 11.82590000 10.90730000 10.69320000
H 12.21330000 12.25370000 11.46580000
H 13.33810000 11.16020000 11.15100000
C 12.38940000 9.10920000 12.63140000
H 13.34250000 8.96690000 12.45270000
H 12.14780000 8.67790000 13.47680000
H 11.85900000 8.72180000 11.90490000
C 14.77590000 11.28870000 14.25810000
H 15.01310000 11.80400000 15.08230000
C 15.43740000 12.08120000 13.17990000
H 14.96520000 12.93240000 13.06230000
H 16.36910000 12.25580000 13.42690000
H 15.41160000 11.57620000 12.34050000
C 15.34380000 9.97150000 14.53180000
H 14.80980000 9.52180000 15.22060000
H 15.33720000 9.43610000 13.71110000
H 16.26600000 10.07230000 14.84820000
units angstrom
}
set globals {
basis jun-cc-pvdz
guess sad
scf_type df
puream true
basis_guess true
}
set sapt {
freeze_core true
}
energy(‘sapt0’)
Is the task breaks off? If yes ,how could I solve this problem?
Is it normal that the temporary files size decreases during the running time?
Thank you!