Claire
Attached is the output, with the input echo'd.
Kowalski, Karol
Please use the following input (I have increased the “stack” memory allocation & added tilesize kwyword).
This is pretty big calculations with CCSDT – try to use the symmetry (this is atomic system - you may want to use d2h symmetry –
it should significantly reduce memory requirements associated with storing triply excited amplitudes) – please try:
geometry units angstrom
symmetry d2h
Yb 0.00000 0.00000 0.00000
end
Best,
K
start uo2_sodft
echo
memory stack 1600 mb heap 100 mb global 8000 mb
charge 3
geometry units angstrom
symmetry d2h
Yb 0.00000 0.00000 0.00000
end
BASIS "ao basis" PRINT
#BASIS SET: (23s,16p,12d,6f) -> [18s,12p,9d,3f]
Yb S
1358076.401925000 0.0496959645
603589.5119670000 -0.0108376169
268262.0053190000 0.1124431010
119227.5579190000 0.0897513516
52990.0257420000 0.3207996474
23551.1225520000 0.5578901152
Yb S
10467.1655790000 1.0000000000
Yb S
4652.0735910000 1.0000000000
Yb S
2067.5882620000 1.0000000000
Yb S
918.9281170000 1.0000000000
Yb S
408.4124960000 1.0000000000
Yb S
181.5166650000 1.0000000000
Yb S
80.6740730000 1.0000000000
Yb S
35.8551440000 1.0000000000
Yb S
15.9356190000 1.0000000000
Yb S
7.0824980000 1.0000000000
Yb S
3.1477770000 1.0000000000
Yb S
1.3990120000 1.0000000000
Yb S
0.6217830000 1.0000000000
Yb S
0.2763480000 1.0000000000
Yb S
0.1228210000 1.0000000000
Yb S
0.0545870000 1.0000000000
Yb S
0.0242610000 1.0000000000
Yb P
18741.9577990000 0.0100228710
7496.7831200000 0.0158264627
2998.7132480000 0.0766658728
1199.4852990000 0.2489842474
479.7941200000 0.7465576446
Yb P
191.9176480000 1.0000000000
Yb P
76.7670590000 1.0000000000
Yb P
30.7068240000 1.0000000000
Yb P
12.2827290000 1.0000000000
Yb P
4.9130920000 1.0000000000
Yb P
1.9652370000 1.0000000000
Yb P
0.7860950000 1.0000000000
Yb P
0.3144380000 1.0000000000
Yb P
0.1257750000 1.0000000000
Yb P
0.0503100000 1.0000000000
Yb P
0.0201240000 1.0000000000
Yb D
1379.8152340000 0.0075831557
501.7509940000 0.0443885329
182.4549070000 0.2483587502
66.3472390000 0.8033434192
Yb D
24.1262690000 1.0000000000
Yb D
8.7731890000 1.0000000000
Yb D
3.1902500000 1.0000000000
Yb D
1.1600910000 1.0000000000
Yb D
0.4218510000 1.0000000000
Yb D
0.1534000000 1.0000000000
Yb D
0.0557820000 1.0000000000
Yb D
0.0202840000 1.0000000000
Yb F
41.1409390000 0.1076071148
13.7136460000 0.3540592739
4.5712150000 0.5193050550
1.5237380000 0.3584834866
Yb F
0.5079130000 1.0000000000
Yb F
0.1693040000 1.0000000000
END
SCF
DOUBLET
UHF
END
TCE
CCSDT
TILESIZE 15
END
TASK TCE ENERGY
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Kowalski, Karol
By the way, the input you have attached is for the CCSDT run.
If you want to run CCSD(T) please use the “ccsd(t)” keyword in the input.
(please also add “tilesize 15” to the TCE group).
Best,
K
From: <nwchem...@googlegroups.com> on behalf of Claire <clair...@gmail.com>
Reply-To: "nwchem...@googlegroups.com" <nwchem...@googlegroups.com>
Date: Tuesday, September 8, 2020 at 5:18 PM
To: NWChem Forum <nwchem...@googlegroups.com>
Subject: [nwchem-forum] CCSD(T) fails
Hello,
--
Claire
Application 19744640 network throttled: 8 nodes throttled, 00:12:47 node-seconds
Application 19744640 exit codes: 134
Application 19744640 exit signals: Killed
Application 19744640 resources: utime ~40563s, stime ~2088s, Rss ~2450916, inblocks ~0, outblocks ~1141696
Edoardo Aprà
Edoardo Aprà
jeff.science
Claire
Edoardo Aprà
Kowalski, Karol
Yes, there are ways to improve convergence but I would need a copy of input to reproduce the problem.
To view this discussion on the web visit
https://groups.google.com/d/msgid/nwchem-forum/1dc1dbba-25b6-46a4-b63e-955e6afff470n%40googlegroups.com.