From NWChem
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| 4:37:07 AM PDT - Fri, Jun 30th 2017 |
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Thank you for replay,
I'm working on cluster with 10 nodes and 400 processors. NWchem was compiled from sistem administrator of cluster. Which information I'll ask about?
The full input file is:
start pchg_trimpolys4
title "Point Charge trimpolys4"
permanent_dir /home/scurcio/qm/prova/tmp
scratch_dir /home/scurcio/qm/scratch
memory stack 2000 heap 1000 global 5000 mb
echo
geometry units angstroms noautoz nocenter
symmetry c1
O -8.80880 3.49361 -12.08015
C -9.40638 2.73080 -13.03864
C -8.75534 1.64703 -13.61319
C -9.40475 0.88898 -14.59432
C -10.70986 1.20474 -15.01405
C -11.34122 2.31049 -14.40633
C -10.69347 3.06814 -13.42804
H -7.74832 1.37350 -13.31433
H -8.86263 0.04758 -15.01672
C -11.46901 0.38540 -16.08672
H -12.34960 2.59746 -14.69979
H -11.19445 3.91858 -12.97475
C -11.97162 1.28259 -17.24586
C -10.60327 -0.71520 -16.75295
C -12.60975 -0.35295 -15.33721
C -13.26134 1.15718 -17.79311
C -13.66692 1.94560 -18.87474
C -12.78407 2.86121 -19.43857
C -11.51357 3.03389 -18.89643
C -11.10623 2.23695 -17.82316
H -13.97698 0.44112 -17.39899
H -14.66783 1.83465 -19.28262
O -13.23305 3.62004 -20.49094
H -10.83446 3.77544 -19.30776
H -10.09902 2.37342 -17.43231
H -11.17178 -1.25726 -17.51937
H -9.71659 -0.29902 -17.24634
H -10.26173 -1.45931 -16.02358
H -12.21894 -0.92069 -14.48323
H -13.36502 0.34046 -14.94850
H -13.12547 -1.07177 -15.98479
C -12.57099 3.52201 -21.69724
C -11.77568 2.43876 -22.08628
C -11.16281 2.43388 -23.34134
C -11.37739 3.50056 -24.21992
C -12.17949 4.58079 -23.84674
C -12.77858 4.58417 -22.58459
H -11.61796 1.59032 -21.42529
H -10.52169 1.60068 -23.61868
S -10.59075 3.47665 -25.81613
H -12.34193 5.42012 -24.51963
H -13.40685 5.42082 -22.28702
C -11.46595 2.26093 -26.77914
O -10.82027 4.76661 -26.44169
O -9.23920 2.98602 -25.61711
C -12.52361 2.65946 -27.60396
C -13.21319 1.69865 -28.34435
C -12.84954 0.35474 -28.24192
C -11.76210 -0.03621 -27.45699
C -11.06411 0.92110 -26.72176
H -12.81388 3.70535 -27.67724
H -14.03860 1.99105 -28.98809
O -13.55325 -0.57075 -28.97361
H -11.46411 -1.08072 -27.41718
H -10.21568 0.61607 -26.11333
H -7.91937 3.14122 -11.91449
C -14.33302 -1.46491 -28.26983
C -14.90319 -1.20179 -27.02562
C -15.71103 -2.16148 -26.41101
C -15.99243 -3.39670 -27.03109
C -15.41047 -3.64001 -28.28560
C -14.59476 -2.68089 -28.89951
H -14.74607 -0.25425 -26.51937
H -16.14169 -1.92434 -25.43939
C -16.91845 -4.41134 -26.31520
H -15.57896 -4.57223 -28.81759
H -14.16304 -2.88754 -29.87573
C -18.23121 -3.71492 -25.87453
C -17.32040 -5.62206 -27.19802
C -16.09822 -4.99948 -25.13776
C -19.05451 -3.11116 -26.84903
C -20.21399 -2.41812 -26.49446
C -20.56188 -2.29483 -25.15140
C -19.79091 -2.91771 -24.17370
C -18.63298 -3.61773 -24.53092
H -18.78411 -3.16018 -27.90247
H -20.82829 -1.97187 -27.27099
O -21.68572 -1.61939 -24.73341
H -20.07963 -2.84610 -23.12837
H -18.05248 -4.06877 -23.73085
H -17.80986 -5.31685 -28.13010
H -16.44961 -6.23000 -27.47153
H -18.01841 -6.28159 -26.66709
H -16.66495 -5.76610 -24.59579
H -15.17576 -5.47277 -25.49754
H -15.79991 -4.23313 -24.41259
C -21.90118 -0.36640 -25.26447
C -23.20845 -0.06184 -25.65202
C -23.50510 1.19419 -26.18416
C -22.48587 2.14203 -26.31442
C -21.18471 1.85986 -25.88316
C -20.89431 0.60072 -25.35523
H -23.99359 -0.80537 -25.54022
H -24.52541 1.42573 -26.48278
S -22.86351 3.74434 -26.99605
H -20.39707 2.60746 -25.95025
H -19.88573 0.38343 -25.01184
C -22.89073 3.57898 -28.76659
O -24.21167 4.06755 -26.56431
O -21.75455 4.62778 -26.68845
C -23.93254 4.15252 -29.50449
C -23.92602 4.04880 -30.89873
C -22.88429 3.38377 -31.54774
C -21.86917 2.77424 -30.79583
C -21.86335 2.88277 -29.40518
H -24.73596 4.69224 -29.00846
H -24.72421 4.50546 -31.48006
O -22.93467 3.35069 -32.92971
H -21.06591 2.22625 -31.28063
H -21.04420 2.43848 -28.84545
C -21.71949 3.32078 -33.57358
C -20.84261 4.40156 -33.49786
C -19.55680 4.29057 -34.03352
C -19.13450 3.10719 -34.66550
C -20.07706 2.06371 -34.80133
C -21.36427 2.17271 -34.27070
H -21.13718 5.30952 -32.97889
H -18.88653 5.13569 -33.90281
C -17.66652 2.87903 -35.10013
H -19.80087 1.13238 -35.29222
H -22.06111 1.34345 -34.35204
C -17.58311 2.24733 -36.51015
C -16.81494 4.17869 -35.12222
C -17.03362 1.99240 -33.99178
C -17.12268 0.93697 -36.72818
C -17.05265 0.40000 -38.01743
C -17.44402 1.15633 -39.11905
C -17.88864 2.46377 -38.93088
C -17.97814 2.99309 -37.63882
H -16.80552 0.30138 -35.90622
H -16.68655 -0.61374 -38.15965
O -17.28870 0.55274 -40.34642
H -18.16482 3.08986 -39.77428
H -18.35628 4.00721 -37.52347
H -17.25685 4.95887 -35.75232
H -16.69687 4.60467 -34.11845
H -15.80526 3.98160 -35.50385
H -17.54794 1.03003 -33.88208
H -15.97667 1.78509 -34.19732
H -17.08391 2.48637 -33.01287
C -18.13724 0.90966 -41.36641
C -19.52842 0.89578 -41.22630
C -20.33689 1.24591 -42.30817
C -19.74257 1.58943 -43.52740
C -18.35411 1.55278 -43.68616
C -17.55175 1.20848 -42.59858
H -19.98418 0.61335 -40.28061
H -21.41879 1.24075 -42.19549
S -20.77896 2.05330 -44.89726
H -17.89130 1.78573 -44.64257
H -16.47054 1.17418 -42.70771
C -21.26489 3.73493 -44.58600
O -21.96727 1.22206 -44.82786
O -19.95701 2.06353 -46.09397
C -22.56031 4.01760 -44.14509
C -22.92412 5.34115 -43.89795
C -22.00125 6.36978 -44.09792
C -20.71281 6.08183 -44.55185
C -20.34019 4.76164 -44.80194
H -23.28782 3.22310 -43.99475
H -23.92938 5.57356 -43.55409
H -22.29037 7.40090 -43.90728
H -20.00256 6.88882 -44.71623
H -19.33917 4.54448 -45.16761
end
basis "ao basis"
* library "6-31G*"
end
dft
mult 1
xc b3lyp
#iterations 900
#convergence energy 1e-6
#convergence density 2e-5
sym off
adapt off
noio
direct
#print low
end
task dft energy
esp
recalculate
range 0.5
spacing 0.05
radius 1 0.12
radius 6 0.15
radius 8 0.14
radius 16 0.175
probe 0.01
end
task esp
In single-node submitions the job works. Otherwise, when i perform multi-node work I obtain divergence during DFT energy iterations.
Thanks,
Frank
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