i post part of the outputs.
For the section of CCSD calculation, you can find the the difference of wall time for every iteration step.
For the triple calculation, I didn't see this much difference.
OUTPUT
For the reactant,
echo
start mo3o9.2pro.ccsdt.ad
permanent_dir /home/fang824/nwchem/1.prop.h2o
memory stack 1400 mb heap 200 mb global 5400 mb noverify
title "MO3O9.2pro CCSD(T)/aug-cc-pVDZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0
geometry
MO 2.163481 -1.321205 0.334882
MO -1.102730 -2.258343 -0.139422
MO -0.292140 1.323388 -0.572350
O 3.472707 -1.677453 -0.683835
O 2.728020 -1.238043 1.935972
O 0.749393 -2.584140 0.152893
O 1.332473 0.273595 -0.143310
O -2.007443 -2.488804 1.280996
O -1.748919 -3.247449 -1.356718
O -0.280275 1.691732 -2.209625
O -1.119230 -0.463664 -0.635814
O 0.633358 2.720026 0.207354
C 1.653156 3.037099 1.154063
H 1.153810 3.315688 2.093912
H 2.235702 2.118073 1.326450
C 2.534110 4.169604 0.639753
H 1.907821 5.059077 0.478234
H 3.233552 4.417888 1.453192
C -4.115431 2.013290 1.141856
C -3.315633 1.561999 -0.073171
H -3.976016 3.095051 1.278252
H -3.709713 1.517467 2.035048
H -3.386872 0.472845 -0.214283
H -3.665567 2.056249 -0.992375
O -1.931484 1.888193 0.093698
C 3.305849 3.818373 -0.634689
H 3.958074 2.947571 -0.477073
H 2.622697 3.585765 -1.461947
H 3.938211 4.658854 -0.948470
C -5.604263 1.685438 0.985322
H -5.766808 0.604070 0.872120
H -6.166451 2.016768 1.867856
H -6.035681 2.186561 0.106752
end
basis spherical
H library aug-cc-pVDZ
C library aug-cc-pVDZ
O library aug-cc-pVDZ
Mo library aug-cc-pVDZ-PP
end
ecp
- ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end
scf
vectors output mo3o9.2pro.ccsdt.ad.movecs
- vectors input project avdz mo3o9.2pro.ccsdt.ad.movecs output mo3o9.2pro.ccsdt.ad.movecs
rhf
singlet
maxiter 100
- thresh 1.0e-10
- tol2e 1.0e-10
end
task scf
ccsd
maxiter 60
thresh 1e-6
freeze 28
end
task ccsd(t)
.........
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 60
mxvec = 5
memory 209250301
IO offset 20.00000000000000
IO error message >End of File
file_read_ga: failing writing to
/home/fang824/nwchem/1.prop.h2o/mo3o9.2pro.ccsdt.ad.t2
Failed reading restart vector from
/home/fang824/nwchem/1.prop.h2o/mo3o9.2pro.ccsdt.ad.t2
Using MP2 initial guess vector
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
1 -3.3998305435 -3.400D+00 1.540D+00 1400.63 0.15 1215.18
2 -3.8550746548 -4.552D-01 2.149D+00 1446.46 0.20 1259.83
3 -3.6867553272 1.683D-01 2.060D-01 1442.33 0.25 1257.16
4 -3.6945072521 -7.752D-03 4.042D-02 1762.81 0.30 1574.51
5 -3.7125752865 -1.807D-02 1.243D-02 1517.22 0.35 1331.44
6 -3.7164502994 -3.875D-03 1.829D-03 1509.63 0.35 1323.33
7 -3.7154754886 9.748D-04 6.004D-03 1809.34 0.35 1620.66
8 -3.7151492254 3.263D-04 4.905D-04 1505.20 0.34 1317.87
9 -3.7154811674 -3.319D-04 6.775D-04 1462.38 0.35 1276.15
10 -3.7150784690 4.027D-04 1.008D-03 1729.40 0.35 1541.65
11 -3.7152067397 -1.283D-04 2.165D-04 1464.66 0.35 1279.04
12 -3.7152051748 1.565D-06 1.251D-04 1461.88 0.35 1275.43
13 -3.7151865414 1.863D-05 1.747D-04 1730.73 0.35 1543.63
14 -3.7152004219 -1.388D-05 5.694D-05 1456.52 0.35 1270.34
15 -3.7152089127 -8.491D-06 3.055D-05 1454.02 0.35 1266.94
16 -3.7152051488 3.764D-06 1.480D-05 1677.36 0.35 1490.57
17 -3.7152092010 -4.052D-06 4.501D-05 1470.24 0.35 1284.17
18 -3.7152069978 2.203D-06 1.544D-05 1447.75 0.35 1262.78
19 -3.7152062677 7.302D-07 3.562D-06 1614.81 0.35 1425.79
20 -3.7152069258 -6.582D-07 1.330D-05 1445.85 0.35 1258.61
.......................................................
For the transition state molecule:
echo
start mo3o9.2pro.ts.ccsdt.ad.2
permanent_dir /home/fang824/nwchem/1.prop.h2o
memory stack 1400 mb heap 200 mb global 3000 mb noverify
title "MO3O9.2pro.ts CCSD(T)/aug-cc-pVDZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0
geometry
MO 1.978340 1.578560 -0.079182
MO 2.006568 -1.847359 0.089397
MO -1.326940 -0.181229 -0.138433
O 2.526447 2.472055 -1.418029
O 2.234156 2.495504 1.330666
O 2.820049 -0.127368 0.031616
O 0.189117 1.140510 -0.264255
O 2.372519 -2.675427 1.529201
O 2.480263 -2.813747 -1.226646
O -2.092067 -1.174109 -1.369206
O 0.202987 -1.435031 0.005776
O -2.336515 1.367347 -0.363268
C -2.248261 2.771030 -0.570400
H -1.229865 3.006390 -0.912365
H -2.953431 3.018080 -1.378961
C -2.587942 3.539076 0.703619
H -3.590738 3.241633 1.042341
H -1.878823 3.245500 1.490835
C -3.658960 -2.856433 -0.075174
C -3.293740 -2.535147 1.240871
H -2.889313 -2.085549 -0.709566
H -3.210577 -3.787327 -0.447003
H -3.947624 -1.949694 1.884689
H -2.460126 -3.034493 1.729723
O -2.074305 -0.794890 1.301143
C -2.529975 5.053777 0.480372
H -2.776686 5.590639 1.405498
H -1.526426 5.374013 0.166321
H -3.244325 5.373312 -0.292348
C -5.057951 -2.534238 -0.591631
H -5.396030 -1.555442 -0.226631
H -5.070664 -2.509634 -1.687797
H -5.780250 -3.293418 -0.261549
end
basis spherical
H library aug-cc-pVDZ
C library aug-cc-pVDZ
O library aug-cc-pVDZ
Mo library aug-cc-pVDZ-PP
end
ecp
- ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end
scf
vectors output mo3o9.2pro.ts.ccsdt.ad.2.movecs
- vectors input project avdz mo3o9.2pro.ts.ccsdt.ad.2.movecs output mo3o9.2pro.ts.ccsdt.ad.2.movecs
rhf
singlet
maxiter 100
- thresh 1.0e-10
- tol2e 1.0e-10
end
task scf
ccsd
maxiter 60
thresh 1e-6
freeze 28
end
task ccsd(t)
..........................................................
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 60
mxvec = 5
memory 209250301
IO offset 20.00000000000000
IO error message >End of File
file_read_ga: failing writing to
/home/fang824/nwchem/1.prop.h2o/mo3o9.2pro.ts.ccsdt.ad.2.t2
Failed reading restart vector from
/home/fang824/nwchem/1.prop.h2o/mo3o9.2pro.ts.ccsdt.ad.2.t2
Using MP2 initial guess vector
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
1 -3.4090672221 -3.409D+00 1.335D+00 5426.87 0.16 5268.69
2 -3.8791939395 -4.701D-01 1.665D+00 5408.49 0.20 5250.03
3 -3.7046403041 1.746D-01 8.828D-02 5378.57 0.24 5221.70
4 -3.7127134683 -8.073D-03 7.606D-02 5395.71 0.29 5237.13
5 -3.7315962984 -1.888D-02 3.099D-02 5404.65 0.33 5246.40
6 -3.7358121629 -4.216D-03 1.956D-03 5431.07 0.33 5273.70
7 -3.7347649909 1.047D-03 8.614D-03 5390.74 0.33 5230.55
8 -3.7342975445 4.674D-04 2.647D-03 5453.68 0.33 5296.47
9 -3.7347444657 -4.469D-04 2.603D-04 5404.64 0.33 5245.28
10 -3.7343759950 3.685D-04 8.486D-04 5418.01 0.33 5261.09
11 -3.7344748500 -9.885D-05 2.094D-04 5404.01 0.33 5246.82
12 -3.7344655046 9.345D-06 8.106D-05 5404.49 0.33 5247.58
13 -3.7344475874 1.792D-05 5.642D-05 5439.64 0.33 5282.74
14 -3.7344560956 -8.508D-06 4.669D-05 5398.75 0.33 5240.14
15 -3.7344624258 -6.330D-06 2.939D-05 5467.32 0.33 5307.92
16 -3.7344571151 5.311D-06 8.741D-06 5443.40 0.33 5283.68
17 -3.7344615408 -4.426D-06 3.032D-05 5440.20 0.33 5281.81
18 -3.7344598070 1.734D-06 3.667D-06 5426.56 0.33 5267.08
........................................................
Quote:Edoapra Oct 8th 9:07 amCould you please post the output files or point to a website where they can accessed? |