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Dominic Chien
Apr 3, 2022, 9:50:59 PM4/3/22
to NWChem Forum
Hi,
I want to convince our users to move their long single-node calculations away from the fat nodes, and take advantage of the massively parallel algorithm in NWChem for large coupled cluster calculations.
I tried to reproduce the single point energy at the CCSDTQ/cc-pvdz-dk (with relativity dkn correction on) level that was completed with molpro/mrcc on a large memory node in 2 days (30 CCSDTQ iterations) , but I got stuck with the slow convergency in the CCSDTQ iterations in NWChem....
I have tried the different combinations of lshift (from 0.0 to 0.5) and diis (from 3 to 10), but it still converges terribly slow...(it seems that residuum is actually oscillating), e.g.
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
1 0.4078080842436 -0.2077444459379 587.8 590.6
2 0.2161810372879 -0.2236057646351 593.9 596.7
3 0.1217385737596 -0.2361079044937 603.0 605.8
4 0.1279490652504 -0.2421982778198 596.4 599.2
5 0.1768463623714 -0.2469098419390 600.6 603.7
MICROCYCLE DIIS UPDATE: 5 5
6 0.1155378062632 -0.2398791028023 602.6 605.6
7 0.1117641498634 -0.2422275518849 602.1 605.1
8 0.1452811537413 -0.2448604640113 604.1 607.1
9 0.1894266285691 -0.2474261453493 603.4 606.5
10 0.3043459947650 -0.2499897661747 601.3 604.5
MICROCYCLE DIIS UPDATE: 10 5
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
1 0.4078080842436 -0.2077444459379 587.8 590.6
2 0.2161810372879 -0.2236057646351 593.9 596.7
3 0.1217385737596 -0.2361079044937 603.0 605.8
4 0.1279490652504 -0.2421982778198 596.4 599.2
5 0.1768463623714 -0.2469098419390 600.6 603.7
MICROCYCLE DIIS UPDATE: 5 5
6 0.1155378062632 -0.2398791028023 602.6 605.6
7 0.1117641498634 -0.2422275518849 602.1 605.1
8 0.1452811537413 -0.2448604640113 604.1 607.1
9 0.1894266285691 -0.2474261453493 603.4 606.5
10 0.3043459947650 -0.2499897661747 601.3 604.5
MICROCYCLE DIIS UPDATE: 10 5
...
MICROCYCLE DIIS UPDATE: 95 5
96 0.0617752294466 -0.2434571559652 599.5 603.3
97 0.0670127038516 -0.2448148161798 601.5 605.4
98 0.0916494443188 -0.2461383962905 599.1 602.9
99 0.2519738846531 -0.2474458666793 599.1 603.0
100 0.9762315407321 -0.2487533281784 599.0 603.6
MICROCYCLE DIIS UPDATE: 100 5
96 0.0617752294466 -0.2434571559652 599.5 603.3
97 0.0670127038516 -0.2448148161798 601.5 605.4
98 0.0916494443188 -0.2461383962905 599.1 602.9
99 0.2519738846531 -0.2474458666793 599.1 603.0
100 0.9762315407321 -0.2487533281784 599.0 603.6
MICROCYCLE DIIS UPDATE: 100 5
101 0.0607249831510 -0.2433079170802 600.6 604.5
102 0.0617749671057 -0.2446559917318 596.0 600.9
103 0.0677555019491 -0.2459724207197 601.7 606.1
104 0.0912653247904 -0.2472739286554 601.5 605.8
105 0.1726277513197 -0.2485688365507 601.7 605.6
MICROCYCLE DIIS UPDATE: 105 5
106 0.0615252063514 -0.2437998755818 601.0 605.0
107 0.0672283316319 -0.2450936347286 600.5 604.4
108 0.1008097492238 -0.2463848367663 598.8 602.8
...
Unless there is a way to speed up the convergence for CC iterations, it shows no advantage to use NWChem on a large computer cluster over molpro/mrcc on a fat-node.
Besides lshift and diis, is there any other trick to speed up a slow converging/oscillating CC iteration? Please advise!
Thanks!
~Dominic
Dominic Chien
Apr 5, 2022, 9:02:49 AM4/5/22
to NWChem Forum
According to the manual (https://nwchemgit.github.io/TCE.html): " ...when a user wishes to run TCE’s correlation methods with DK or other relativistic reference, NOFOCK must be set and orbital energies must be used for the Fock matrix.", so I set NOFOCK in the previous calculation;
However, I just noted that there was an earlier discussion on using TCE with Douglas-Kroll Hamiltonian ( https://groups.google.com/g/nwchem-forum/c/134ON-ibaTQ); applied, NOFOCK cannot be used for a ROHF CC reference. Does it mean ROHF cannot be used as a relativistic reference?
After I enable FOCK, the convergence has become slightly smoother indeed:
However, I just noted that there was an earlier discussion on using TCE with Douglas-Kroll Hamiltonian ( https://groups.google.com/g/nwchem-forum/c/134ON-ibaTQ); applied, NOFOCK cannot be used for a ROHF CC reference. Does it mean ROHF cannot be used as a relativistic reference?
After I enable FOCK, the convergence has become slightly smoother indeed:
51 0.0004321935389 -0.2378007044862 606.9 610.5
52 0.0005205344326 -0.2378056640102 605.8 609.3
53 0.0015555859970 -0.2378077151223 604.5 607.9
54 0.0070223497102 -0.2378087316410 606.7 610.3
55 0.0337697070865 -0.2378094073143 604.8 608.4
MICROCYCLE DIIS UPDATE: 55 5
56 0.0004167658712 -0.2378166911537 610.8 614.4
57 0.0004369177597 -0.2378129537678 604.4 608.0
58 0.0011771727259 -0.2378118997182 611.0 614.5
59 0.0051069294126 -0.2378117568291 605.7 609.3
60 0.0236871836652 -0.2378119738094 607.1 610.7
MICROCYCLE DIIS UPDATE: 60 5
61 0.0004045013243 -0.2378060655956 605.2 608.7
52 0.0005205344326 -0.2378056640102 605.8 609.3
53 0.0015555859970 -0.2378077151223 604.5 607.9
54 0.0070223497102 -0.2378087316410 606.7 610.3
55 0.0337697070865 -0.2378094073143 604.8 608.4
MICROCYCLE DIIS UPDATE: 55 5
56 0.0004167658712 -0.2378166911537 610.8 614.4
57 0.0004369177597 -0.2378129537678 604.4 608.0
58 0.0011771727259 -0.2378118997182 611.0 614.5
59 0.0051069294126 -0.2378117568291 605.7 609.3
60 0.0236871836652 -0.2378119738094 607.1 610.7
MICROCYCLE DIIS UPDATE: 60 5
61 0.0004045013243 -0.2378060655956 605.2 608.7
Is the result valid when both FOCK=true and DOUGLAS-KROLL=ON are set for ROHF CC reference? How can I reproduce Molpro/MRCC result in this case?
Thanks!
Thanks!
~Dominic
Dominic Chien 在 2022年4月4日 星期一上午9:50:59 [UTC+8] 的信中寫道：
jeff.science
Apr 6, 2022, 1:35:13 AM4/6/22
to NWChem Forum
I don't know anything about DK but I've run TCE CCSDTQ enough to say that it often converges rather slowly, and it often helps to increase DIIS and/or to use LSHIFT. If you have enough memory, "DIIS 8" or "DIIS 10" might be useful. You can also try "LSHIFT 0.2" (number between 0.1 and 0.5 are reasonable).
Dominic Chien
Apr 10, 2022, 11:14:38 PM4/10/22
to NWChem Forum
Thank you Jeff,
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
I removed DK and used cc-pvdz basis set for the same molecule, but the CCSDTQ iteration is not converging still; the residuum is actually kept diverging until a DIIS extrapolation is met; different DIIS orders and lshif values (0 to 0.5) have been tried, but a similar diverging pattern remains observed.
I can see the correlation energy is generally approaching the number calculated by Molpro/MRCC, which converged within 50 cycles. So I am now suspecting if this is correct behavior for such slow convergence (with residuum keeps diverging ), or if there is a bug with the code for very large CCSDTQ calculation for a high spin state system (quartet)
Input
=========================================
echo
start VCH3+sym2-Q
#memory stack 2000 mb heap 500 mb global 4000 mb
memory stack 1368 mb heap 136 mb global 1710 mb
permanent_dir /home/chiensh/scratch/test2
SCRATCH_DIR /local
geometry units angstrom
zmatrix
V
C 1 r1
H 2 r2 1 a1
H 2 r2 1 a1 3 +d1
H 2 r2 1 a1 3 -d1
constants
r1 2.05708988
r2 1.09348639
a1 110.14696090
d1 120.200
end
end
basis large spherical
* library cc-pvdz
end
set "ao basis" large
charge 1
scf
vectors output VCH3+sym2-Q_scf_mo
rohf
quartet
thresh 1e-8
maxiter 200
end
#RELATIVISTIC
# DOUGLAS-KROLL ON
#END
tce
SCF
CCSDTQ
thresh 1e-6
io ga
diis 10
freeze atomic
tilesize 14
maxiter 500
end
set tce:zlshift 0.50d0
#set tce:zlshift1 0.10d0
#set tce:zlshift2 0.10d0 0.1d0
#set tce:zlshift3 0.10d0 0.1d0
task scf energy
task tce energy
start VCH3+sym2-Q
#memory stack 2000 mb heap 500 mb global 4000 mb
memory stack 1368 mb heap 136 mb global 1710 mb
permanent_dir /home/chiensh/scratch/test2
SCRATCH_DIR /local
geometry units angstrom
zmatrix
V
C 1 r1
H 2 r2 1 a1
H 2 r2 1 a1 3 +d1
H 2 r2 1 a1 3 -d1
constants
r1 2.05708988
r2 1.09348639
a1 110.14696090
d1 120.200
end
end
basis large spherical
* library cc-pvdz
end
set "ao basis" large
charge 1
scf
vectors output VCH3+sym2-Q_scf_mo
rohf
quartet
thresh 1e-8
maxiter 200
end
#RELATIVISTIC
# DOUGLAS-KROLL ON
#END
tce
SCF
CCSDTQ
thresh 1e-6
io ga
diis 10
freeze atomic
tilesize 14
maxiter 500
end
set tce:zlshift 0.50d0
#set tce:zlshift1 0.10d0
#set tce:zlshift2 0.10d0 0.1d0
#set tce:zlshift3 0.10d0 0.1d0
task scf energy
task tce energy
=========================================
=========================================
CCSDTQ iterations
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
1 0.4076527013909 -0.2074498459891 642.0 645.6
2 0.1824006792047 -0.2155759183913 645.7 649.2
3 0.0840200803455 -0.2240728204449 645.3 648.9
4 0.0626694455694 -0.2283803317822 654.0 657.7
5 0.0444610419572 -0.2310189391708 654.3 658.0
6 0.0511550529735 -0.2326067930452 653.9 657.9
7 0.0582468887992 -0.2337067514262 659.7 663.7
8 0.0844639385800 -0.2344569498991 652.4 656.7
9 0.1271971522062 -0.2350413849434 656.0 660.4
10 0.2072223794851 -0.2354668192651 660.1 664.6
MICROCYCLE DIIS UPDATE: 10 10
11 0.0100920873318 -0.2376410665054 667.3 672.1
12 0.0134356193036 -0.2376603925720 660.2 664.9
13 0.0290608976702 -0.2376844966214 668.7 673.4
14 0.0709765145551 -0.2377056821446 661.7 666.5
15 0.1791443731987 -0.2377248306714 666.5 671.1
16 0.4580820202260 -0.2377436379196 663.4 668.0
17 1.1791123548037 -0.2377630156897 660.4 665.0
18 3.0470202759769 -0.2377815924619 661.5 666.2
19 7.8945414500016 -0.2378020638405 662.9 668.1
20 20.4923283782027 -0.2378188779070 663.9 668.6
MICROCYCLE DIIS UPDATE: 20 10
21 0.0016444610079 -0.2380156337283 663.2 668.1
22 0.0017525743408 -0.2380433134923 660.3 665.2
23 0.0032241857215 -0.2380590824221 663.6 668.5
24 0.0074491218345 -0.2380704555374 666.9 672.0
25 0.0185159566932 -0.2380791705137 665.5 670.3
26 0.0475291814098 -0.2380855549853 664.4 669.3
27 0.1239417657042 -0.2380910895953 658.0 662.9
28 0.3262069025229 -0.2380951261149 663.0 667.9
29 0.8636436267471 -0.2380991512748 670.0 674.9
30 2.2956889803063 -0.2381017884709 669.7 674.5
MICROCYCLE DIIS UPDATE: 30 10
31 0.0004833217456 -0.2381313977243 664.8 669.6
32 0.0006149832243 -0.2381326562707 666.8 671.7
33 0.0012567553213 -0.2381331983100 665.1 670.0
34 0.0030386890706 -0.2381331504632 659.8 664.7
35 0.0080287134622 -0.2381328992311 662.5 667.4
36 0.0240926172668 -0.2381326234333 661.5 666.7
37 0.0881944227485 -0.2381323991671 667.2 672.0
38 0.3846493067956 -0.2381322057848 665.2 670.1
39 1.8263450668545 -0.2381321432329 669.3 674.2
40 8.9250331969130 -0.2381320464535 663.2 668.0
MICROCYCLE DIIS UPDATE: 40 10
41 0.0003639544417 -0.2381215200058 666.3 671.6
42 0.0006293073637 -0.2381269582177 665.6 670.6
43 0.0026082867901 -0.2381301385477 668.9 674.4
44 0.0127936299629 -0.2381323623124 666.3 671.2
45 0.0640785563257 -0.2381340147696 663.5 668.6
46 0.3223346594447 -0.2381353494745 667.0 672.1
47 1.6239665863170 -0.2381363649775 667.6 672.5
48 8.1891214748813 -0.2381373101845 668.6 673.9
49 41.3240151977629 -0.2381379486008 664.8 669.8
50 208.6603297187894 -0.2381387968338 664.7 669.6
2 0.1824006792047 -0.2155759183913 645.7 649.2
3 0.0840200803455 -0.2240728204449 645.3 648.9
4 0.0626694455694 -0.2283803317822 654.0 657.7
5 0.0444610419572 -0.2310189391708 654.3 658.0
6 0.0511550529735 -0.2326067930452 653.9 657.9
7 0.0582468887992 -0.2337067514262 659.7 663.7
8 0.0844639385800 -0.2344569498991 652.4 656.7
9 0.1271971522062 -0.2350413849434 656.0 660.4
10 0.2072223794851 -0.2354668192651 660.1 664.6
MICROCYCLE DIIS UPDATE: 10 10
11 0.0100920873318 -0.2376410665054 667.3 672.1
12 0.0134356193036 -0.2376603925720 660.2 664.9
13 0.0290608976702 -0.2376844966214 668.7 673.4
14 0.0709765145551 -0.2377056821446 661.7 666.5
15 0.1791443731987 -0.2377248306714 666.5 671.1
16 0.4580820202260 -0.2377436379196 663.4 668.0
17 1.1791123548037 -0.2377630156897 660.4 665.0
18 3.0470202759769 -0.2377815924619 661.5 666.2
19 7.8945414500016 -0.2378020638405 662.9 668.1
20 20.4923283782027 -0.2378188779070 663.9 668.6
MICROCYCLE DIIS UPDATE: 20 10
21 0.0016444610079 -0.2380156337283 663.2 668.1
22 0.0017525743408 -0.2380433134923 660.3 665.2
23 0.0032241857215 -0.2380590824221 663.6 668.5
24 0.0074491218345 -0.2380704555374 666.9 672.0
25 0.0185159566932 -0.2380791705137 665.5 670.3
26 0.0475291814098 -0.2380855549853 664.4 669.3
27 0.1239417657042 -0.2380910895953 658.0 662.9
28 0.3262069025229 -0.2380951261149 663.0 667.9
29 0.8636436267471 -0.2380991512748 670.0 674.9
30 2.2956889803063 -0.2381017884709 669.7 674.5
MICROCYCLE DIIS UPDATE: 30 10
31 0.0004833217456 -0.2381313977243 664.8 669.6
32 0.0006149832243 -0.2381326562707 666.8 671.7
33 0.0012567553213 -0.2381331983100 665.1 670.0
34 0.0030386890706 -0.2381331504632 659.8 664.7
35 0.0080287134622 -0.2381328992311 662.5 667.4
36 0.0240926172668 -0.2381326234333 661.5 666.7
37 0.0881944227485 -0.2381323991671 667.2 672.0
38 0.3846493067956 -0.2381322057848 665.2 670.1
39 1.8263450668545 -0.2381321432329 669.3 674.2
40 8.9250331969130 -0.2381320464535 663.2 668.0
MICROCYCLE DIIS UPDATE: 40 10
41 0.0003639544417 -0.2381215200058 666.3 671.6
42 0.0006293073637 -0.2381269582177 665.6 670.6
43 0.0026082867901 -0.2381301385477 668.9 674.4
44 0.0127936299629 -0.2381323623124 666.3 671.2
45 0.0640785563257 -0.2381340147696 663.5 668.6
46 0.3223346594447 -0.2381353494745 667.0 672.1
47 1.6239665863170 -0.2381363649775 667.6 672.5
48 8.1891214748813 -0.2381373101845 668.6 673.9
49 41.3240151977629 -0.2381379486008 664.8 669.8
50 208.6603297187894 -0.2381387968338 664.7 669.6
MICROCYCLE DIIS UPDATE: 50 10
51 0.0003088257669 -0.2381488714711 666.5 671.6
52 0.0003819327321 -0.2381498199852 669.5 674.6
53 0.0013324111473 -0.2381497182140 665.5 670.7
54 0.0062509733359 -0.2381493978268 665.6 670.8
55 0.0308345768102 -0.2381489264380 666.1 671.2
56 0.1538862440836 -0.2381485305104 670.2 675.3
57 0.7712052706046 -0.2381481447716 668.4 673.5
58 3.8737931551202 -0.2381478795697 666.9 672.0
59 19.4912442769518 -0.2381476813869 669.1 674.4
60 98.2118048966750 -0.2381472188324 666.3 671.3
MICROCYCLE DIIS UPDATE: 60 10
61 0.0002711612301 -0.2381377014702 668.2 673.7
62 0.0003483342849 -0.2381408870363 667.2 672.3
63 0.0013899142134 -0.2381430341579 666.2 671.3
64 0.0068472656580 -0.2381445297670 666.1 671.3
65 0.0343803570045 -0.2381456723445 669.7 674.9
66 0.1734303869978 -0.2381466028001 666.9 672.1
67 0.8771533806828 -0.2381473358702 666.8 671.9
68 4.4445485590746 -0.2381480125752 667.4 672.7
69 22.5521999818343 -0.2381484869254 672.0 677.7
70 114.5594405851572 -0.2381491109027 668.1 673.5
MICROCYCLE DIIS UPDATE: 70 10
71 0.0002366477576 -0.2381577928800 669.5 674.9
72 0.0003263587828 -0.2381582536461 669.7 675.2
73 0.0013560405950 -0.2381579340816 672.5 677.8
74 0.0067059346902 -0.2381575556226 668.3 673.5
75 0.0337581202943 -0.2381571253586 667.8 672.9
76 0.1706528614608 -0.2381567789170 666.3 671.6
77 0.8642554717616 -0.2381564661318 673.1 678.4
78 4.3817885075348 -0.2381562458988 663.5 668.8
79 22.2336375492776 -0.2381560987224 670.1 675.3
80 112.8888089959140 -0.2381557129732 670.3 675.6
MICROCYCLE DIIS UPDATE: 80 10
81 0.0002104182815 -0.2381493437211 668.0 673.3
82 0.0002901673923 -0.2381514019956 671.8 677.2
83 0.0011917630872 -0.2381528256951 672.2 677.5
84 0.0058884086639 -0.2381538416168 677.2 682.5
85 0.0296237841949 -0.2381546414809 673.1 678.4
86 0.1497328053071 -0.2381553072043 670.6 676.1
87 0.7586977796478 -0.2381558384203 672.7 678.0
88 3.8506523549154 -0.2381563444761 669.2 674.6
89 19.5668558636555 -0.2381566659916 667.1 672.5
90 99.5200793451160 -0.2381572606096 672.0 677.4
MICROCYCLE DIIS UPDATE: 90 10
91 0.0001864508195 -0.2381648767830 667.5 673.0
92 0.0001858513963 -0.2381648047406 677.5 683.0
93 0.0004874885210 -0.2381643334428 670.5 676.2
94 0.0020418392470 -0.2381639198237 674.2 679.8
95 0.0097652103514 -0.2381635184763 677.1 682.7
96 0.0487171398322 -0.2381632120877 678.1 683.8
97 0.2470545056571 -0.2381629419025 675.4 680.9
98 1.2628876509605 -0.2381627684248 673.9 679.2
99 6.4878820977774 -0.2381625963852 671.8 677.3
100 33.4566175449675 -0.2381625014431 668.5 673.8
MICROCYCLE DIIS UPDATE: 100 10
101 0.0001665706254 -0.2381580191009 676.6 682.2
102 0.0002216113890 -0.2381592898003 674.8 680.3
103 0.0008688752084 -0.2381602304673 677.3 682.8
104 0.0041774182584 -0.2381609294529 673.8 679.3
105 0.0205914927261 -0.2381615001813 669.7 675.2
106 0.1022796065313 -0.2381619875303 671.4 676.9
107 0.5101421338770 -0.2381623785096 672.0 677.6
108 2.5512660339933 -0.2381627701214 677.5 683.0
109 12.7828814516971 -0.2381629725377 675.5 681.2
110 64.1341618158201 -0.2381635821887 673.0 678.4
MICROCYCLE DIIS UPDATE: 110 10
111 0.0001493719493 -0.2381702234042 674.1 679.8
112 0.0001595128069 -0.2381698956087 679.7 685.4
51 0.0003088257669 -0.2381488714711 666.5 671.6
52 0.0003819327321 -0.2381498199852 669.5 674.6
53 0.0013324111473 -0.2381497182140 665.5 670.7
54 0.0062509733359 -0.2381493978268 665.6 670.8
55 0.0308345768102 -0.2381489264380 666.1 671.2
56 0.1538862440836 -0.2381485305104 670.2 675.3
57 0.7712052706046 -0.2381481447716 668.4 673.5
58 3.8737931551202 -0.2381478795697 666.9 672.0
59 19.4912442769518 -0.2381476813869 669.1 674.4
60 98.2118048966750 -0.2381472188324 666.3 671.3
MICROCYCLE DIIS UPDATE: 60 10
61 0.0002711612301 -0.2381377014702 668.2 673.7
62 0.0003483342849 -0.2381408870363 667.2 672.3
63 0.0013899142134 -0.2381430341579 666.2 671.3
64 0.0068472656580 -0.2381445297670 666.1 671.3
65 0.0343803570045 -0.2381456723445 669.7 674.9
66 0.1734303869978 -0.2381466028001 666.9 672.1
67 0.8771533806828 -0.2381473358702 666.8 671.9
68 4.4445485590746 -0.2381480125752 667.4 672.7
69 22.5521999818343 -0.2381484869254 672.0 677.7
70 114.5594405851572 -0.2381491109027 668.1 673.5
MICROCYCLE DIIS UPDATE: 70 10
71 0.0002366477576 -0.2381577928800 669.5 674.9
72 0.0003263587828 -0.2381582536461 669.7 675.2
73 0.0013560405950 -0.2381579340816 672.5 677.8
74 0.0067059346902 -0.2381575556226 668.3 673.5
75 0.0337581202943 -0.2381571253586 667.8 672.9
76 0.1706528614608 -0.2381567789170 666.3 671.6
77 0.8642554717616 -0.2381564661318 673.1 678.4
78 4.3817885075348 -0.2381562458988 663.5 668.8
79 22.2336375492776 -0.2381560987224 670.1 675.3
80 112.8888089959140 -0.2381557129732 670.3 675.6
MICROCYCLE DIIS UPDATE: 80 10
81 0.0002104182815 -0.2381493437211 668.0 673.3
82 0.0002901673923 -0.2381514019956 671.8 677.2
83 0.0011917630872 -0.2381528256951 672.2 677.5
84 0.0058884086639 -0.2381538416168 677.2 682.5
85 0.0296237841949 -0.2381546414809 673.1 678.4
86 0.1497328053071 -0.2381553072043 670.6 676.1
87 0.7586977796478 -0.2381558384203 672.7 678.0
88 3.8506523549154 -0.2381563444761 669.2 674.6
89 19.5668558636555 -0.2381566659916 667.1 672.5
90 99.5200793451160 -0.2381572606096 672.0 677.4
MICROCYCLE DIIS UPDATE: 90 10
91 0.0001864508195 -0.2381648767830 667.5 673.0
92 0.0001858513963 -0.2381648047406 677.5 683.0
93 0.0004874885210 -0.2381643334428 670.5 676.2
94 0.0020418392470 -0.2381639198237 674.2 679.8
95 0.0097652103514 -0.2381635184763 677.1 682.7
96 0.0487171398322 -0.2381632120877 678.1 683.8
97 0.2470545056571 -0.2381629419025 675.4 680.9
98 1.2628876509605 -0.2381627684248 673.9 679.2
99 6.4878820977774 -0.2381625963852 671.8 677.3
100 33.4566175449675 -0.2381625014431 668.5 673.8
MICROCYCLE DIIS UPDATE: 100 10
101 0.0001665706254 -0.2381580191009 676.6 682.2
102 0.0002216113890 -0.2381592898003 674.8 680.3
103 0.0008688752084 -0.2381602304673 677.3 682.8
104 0.0041774182584 -0.2381609294529 673.8 679.3
105 0.0205914927261 -0.2381615001813 669.7 675.2
106 0.1022796065313 -0.2381619875303 671.4 676.9
107 0.5101421338770 -0.2381623785096 672.0 677.6
108 2.5512660339933 -0.2381627701214 677.5 683.0
109 12.7828814516971 -0.2381629725377 675.5 681.2
110 64.1341618158201 -0.2381635821887 673.0 678.4
MICROCYCLE DIIS UPDATE: 110 10
111 0.0001493719493 -0.2381702234042 674.1 679.8
112 0.0001595128069 -0.2381698956087 679.7 685.4
=========================================
Job terminated due to time limit
~Dominic
jeff.science 在 2022年4月6日 星期三下午1:35:13 [UTC+8] 的信中寫道：
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