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echo start w21_b3lyp_cc-pvtz_energy memory stack 1000 mb heap 100 mb global 1000 mb noverify # you can change this permanent_dir . # you can change this scratch_dir /tmp # you can change this geometry units angstrom O 2.88102880 1.35617710 -1.35936865 H 2.58653411 2.28696609 -1.45609052 H 3.32093709 1.29343465 -0.49116710 O 0.32179453 0.62629846 -0.94851226 H 1.26447032 0.88843717 -1.07026883 H -0.21718807 1.36563667 -1.31919284 O -0.16007111 -1.63872066 -2.31840571 H 0.01823460 -0.80812840 -1.82332661 H 0.10093174 -2.33288028 -1.67894566 O -2.84753775 -0.70659788 1.22536498 H -2.82066138 -1.51379494 1.77020749 H -2.78672686 -1.02520290 0.29442139 O -1.28347305 2.64257815 -1.71714330 H -1.51430450 2.88443923 -0.79572381 H -2.09726640 2.24298480 -2.07172804 O -3.72092200 1.16535937 -2.05155378 H -3.96467209 1.40975690 -1.12274906 H -4.48373842 1.39703848 -2.59023807 O -2.75707813 -1.44066167 -1.41017665 H -3.20125609 -0.67001218 -1.80694890 H -1.88535531 -1.49090783 -1.86154221 O -2.18430745 -4.00503366 -0.11745556 H -2.58170529 -3.32141555 -0.67897787 H -1.24901286 -4.03122679 -0.38234526 O 3.76378263 0.84987648 1.25359107 H 4.64925014 0.99382151 1.60153466 H 3.59269678 -0.12230330 1.37734803 O 3.25939067 -1.73586556 1.54809767 H 2.38789220 -1.97346725 1.90398296 H 3.34047461 -2.24000005 0.71725832 O 0.47067808 -2.08139855 2.05406984 H -0.31565776 -2.51643817 2.42960695 H 0.20916882 -1.14318846 1.97673663 O 0.84341794 4.45219154 1.19543335 H 1.22169208 3.69174389 1.70700542 H 1.12534416 5.24681772 1.65820509 O 3.29073454 -3.06649080 -0.92760728 H 4.01092916 -3.62238167 -1.23916202 H 3.16110064 -2.37099393 -1.62514329 O -2.13311585 -3.15170259 2.41174304 H -2.19514114 -3.57941119 1.51889439 H -2.56149431 -3.75503610 3.02609742 O 1.49292018 3.74546296 -1.50486304 H 1.31323368 4.10353119 -0.61794466 H 0.61187301 3.56898981 -1.86464476 O -0.48284790 0.54531195 1.58871855 H -0.15462414 0.54530283 0.65343103 H -1.36928803 0.11358922 1.52480652 O 2.72236852 -1.18342053 -2.72120243 H 1.76763800 -1.29146509 -2.86748821 H 2.83269882 -0.26932242 -2.40792605 O 1.64182263 2.24659436 2.46745517 H 2.41153336 1.77257628 2.10024166 H 0.91471507 1.60671414 2.41570272 O -4.10080206 1.73028823 0.54526604 H -3.83492913 0.90816710 0.99225907 H -3.44369737 2.38297040 0.83399222 O -1.60618492 3.09549014 1.00019438 H -0.94029673 3.78712081 1.16680637 H -1.18360076 2.28420300 1.34174432 O 0.57200422 -3.46363889 -0.35742274 H 0.57764102 -2.95313709 0.47874423 H 1.51287263 -3.60041770 -0.56712755 end basis "ao basis" spherical noprint * library cc-pvtz end # you can remove this entire block if you want scf direct # you can change this singlet rhf thresh 1e-7 maxiter 100 vectors input atomic output w21_scf_cc-pvtz.movecs noprint "final vectors analysis" "final vector symmetries" end task scf energy ignore # /end thing you can remove dft direct # you can change this xc b3lyp grid fine iterations 100 vectors input w21_scf_cc-pvtz.movecs # remove this if you remove the block above noprint "final vectors analysis" "final vector symmetries" end task dft energy |
The correct result is determined by comparison with the following. The last decimal might vary.
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Total SCF energy = -1597.43928 # OPTIONAL (only if you run SCF first)
Total DFT energy = -1606.05998
Nuclear repulsion energy = 2617.217984618690 |
This job should run in less than 600 seconds of wall time on 40 cores. There is no GPU support for DFT so do not try to measure anything related to GPUs here.
2. Obtain an IPM profile for the application and submit the results as a PDF file (don’t submit the raw ipm_parse -html data.) What are the top three MPI calls used?
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