Running nwchem 6.3 under cygwin.
This one for example:
start job
geometry
br -2.01831315 -1.06717437 -0.01794343
c 0.71397624 0.55508022 -0.59341280
br 0.08803644 2.16878720 0.17752161
o 1.37647154 -0.20589795 0.41849209
c 1.65795195 -1.53304007 0.22267872
o 0.72385107 0.24572267 -1.74878316
n 0.72978292 -2.33610677 -0.19045493
n 2.91146126 -1.84983774 0.56027243
h 3.23013072 -2.80471532 0.60332273
h 3.54052254 -1.11128779 0.83735862
h -0.31722801 -1.95873964 -0.21958063
h 0.90121852 -3.31518504 -0.37579711
end
basis
* library 6-311G**
end
dft
xc m06-2x
iterations 50
end
cosmo
dielec 5.0
end
driver
maxiter 100
xyz strct
end
task dft optimize
This structure was previously optimized without cosmo, so should be reasonably close, and in fact the structure doesn't change much, but it still runs the full hundred cycles. In the beginning the energy goes up and down quite a bit. This is what I get when I grep @ on the output file:
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -5486.92844911 0.0D+00 0.04732 0.01069 0.00000 0.00000 411.5
@ 1 -5486.93364498 -5.2D-03 0.02906 0.00595 0.05979 0.12305 1045.3
@ 2 -5486.93368188 -3.7D-05 0.02544 0.00475 0.03640 0.09253 1668.8
@ 3 -5486.93434732 -6.7D-04 0.04166 0.01236 0.02909 0.07943 2289.2
@ 4 -5486.93368467 6.6D-04 0.04744 0.00798 0.01177 0.03221 2921.0
@ 5 -5486.93467643 -9.9D-04 0.02472 0.00449 0.02113 0.06103 3539.8
@ 6 -5486.93624359 -1.6D-03 0.01271 0.00396 0.03632 0.08935 4180.0
@ 7 -5486.93657487 -3.3D-04 0.11603 0.03303 0.01920 0.06463 4541.5
@ 8 -5486.93379065 2.8D-03 0.70394 0.19879 0.01255 0.03109 5183.2
@ 9 -5486.93455726 -7.7D-04 0.01638 0.00413 0.01270 0.03103 5805.9
@ 10 -5486.93570085 -1.1D-03 0.05280 0.01443 0.02311 0.06400 6427.3
@ 11 -5486.93598450 -2.8D-04 0.04597 0.01326 0.02310 0.09230 7055.0
@ 12 -5486.93578777 2.0D-04 0.04515 0.01310 0.00763 0.02746 7684.0
@ 13 -5486.93548810 3.0D-04 0.02457 0.00689 0.05379 0.12562 8314.8
@ 14 -5486.93560663 -1.2D-04 0.02770 0.00767 0.01226 0.03133 8981.6
@ 15 -5486.93568460 -7.8D-05 0.02627 0.00741 0.02219 0.07755 9685.9
@ 16 -5486.93617064 -4.9D-04 0.02437 0.00673 0.02603 0.06769 10392.9
@ 17 -5486.93600419 1.7D-04 0.02412 0.00668 0.00633 0.01714 11097.2
@ 18 -5486.93601866 -1.4D-05 0.01744 0.00492 0.02232 0.05411 11800.3
@ 19 -5486.93578052 2.4D-04 0.01745 0.00491 0.00094 0.00246 12504.4
@ 20 -5486.93578027 2.5D-07 0.01402 0.00439 0.03126 0.09973 13213.6
@ 21 -5486.93605543 -2.8D-04 0.01526 0.00435 0.03148 0.10687 13921.2
@ 22 -5486.93618896 -1.3D-04 0.01239 0.00347 0.01211 0.03196 14617.5
@ 23 -5486.93580136 3.9D-04 0.01179 0.00348 0.01720 0.04661 15324.5
@ 24 -5486.93623315 -4.3D-04 0.01119 0.00313 0.01094 0.02871 16029.8
@ 25 -5486.93622859 4.6D-06 0.00989 0.00276 0.00224 0.00684 16734.6
@ 26 -5486.93622956 -9.7D-07 0.00976 0.00272 0.00018 0.00058 17436.7
@ 27 -5486.93623161 -2.1D-06 0.00951 0.00265 0.00032 0.00117 18140.0
@ 28 -5486.93599046 2.4D-04 0.00924 0.00256 0.00036 0.00127 18841.9
@ 29 -5486.93599069 -2.4D-07 0.00920 0.00255 0.00005 0.00016 19543.9
@ 30 -5486.93599146 -7.6D-07 0.00909 0.00252 0.00015 0.00052 20248.4
@ 31 -5486.93599316 -1.7D-06 0.00887 0.00246 0.00032 0.00104 20949.1
@ 32 -5486.93599555 -2.4D-06 0.00857 0.00238 0.00045 0.00133 21651.7
@ 33 -5486.93599795 -2.4D-06 0.00828 0.00230 0.00046 0.00127 22352.8
@ 34 -5486.93563874 3.6D-04 0.00776 0.00218 0.00047 0.00119 23069.9
@ 35 -5486.93564017 -1.4D-06 0.00561 0.00155 0.00431 0.01179 23771.0
@ 36 -5486.93565670 -1.7D-05 0.00365 0.00105 0.00712 0.02326 24463.8
@ 37 -5486.93642046 -7.6D-04 0.00262 0.00079 0.00752 0.03183 25152.7
@ 38 -5486.93642150 -1.0D-06 0.00264 0.00079 0.00021 0.00077 25841.1
@ 39 -5486.93642384 -2.3D-06 0.00268 0.00079 0.00048 0.00148 26530.9
@ 40 -5486.93642592 -2.1D-06 0.00271 0.00080 0.00046 0.00152 27205.6
@ 41 -5486.93642779 -1.9D-06 0.00274 0.00080 0.00043 0.00135 27883.3
@ 42 -5486.93642940 -1.6D-06 0.00276 0.00081 0.00038 0.00120 28556.1
@ 43 -5486.93626565 1.6D-04 0.00327 0.00091 0.00036 0.00111 29231.4
@ 44 -5486.93626579 -1.3D-07 0.00327 0.00091 0.00005 0.00012 29902.1
@ 45 -5486.93626619 -4.0D-07 0.00327 0.00091 0.00014 0.00038 30576.3
@ 46 -5486.93626656 -3.7D-07 0.00327 0.00090 0.00013 0.00035 31249.5
@ 47 -5486.93626697 -4.0D-07 0.00326 0.00090 0.00015 0.00040 31924.6
@ 48 -5486.93626746 -4.9D-07 0.00326 0.00090 0.00019 0.00044 32599.7
@ 49 -5486.93626805 -5.9D-07 0.00327 0.00090 0.00024 0.00060 33274.3
@ 50 -5486.93626869 -6.4D-07 0.00327 0.00090 0.00026 0.00065 33949.0
@ 51 -5486.93626928 -5.8D-07 0.00328 0.00091 0.00026 0.00062 34610.3
@ 52 -5486.93626987 -5.9D-07 0.00328 0.00091 0.00027 0.00062 35273.7
@ 53 -5486.93602925 2.4D-04 0.00320 0.00089 0.00027 0.00064 35935.8
@ 54 -5486.93603238 -3.1D-06 0.00322 0.00090 0.00146 0.00468 36319.2
@ 55 -5486.93628712 -2.5D-04 0.00336 0.00095 0.00421 0.01213 36982.1
@ 56 -5486.93628782 -7.0D-07 0.00336 0.00095 0.00035 0.00158 37644.9
@ 57 -5486.93628806 -2.3D-07 0.00336 0.00095 0.00011 0.00034 38306.4
@ 58 -5486.93628827 -2.1D-07 0.00336 0.00095 0.00010 0.00032 38968.4
@ 59 -5486.93628847 -2.0D-07 0.00336 0.00095 0.00010 0.00031 39630.3
@ 60 -5486.93628865 -1.9D-07 0.00336 0.00095 0.00009 0.00029 40294.1
@ 61 -5486.93628882 -1.7D-07 0.00336 0.00095 0.00009 0.00028 40955.2
@ 62 -5486.93628898 -1.6D-07 0.00336 0.00095 0.00008 0.00026 41616.2
@ 63 -5486.93628913 -1.5D-07 0.00336 0.00095 0.00008 0.00025 42273.2
@ 64 -5486.93627617 1.3D-05 0.00336 0.00095 0.00008 0.00024 42921.0
@ 65 -5486.93627621 -4.1D-08 0.00336 0.00095 0.00002 0.00006 43561.8
@ 66 -5486.93627699 -7.7D-07 0.00336 0.00097 0.00007 0.00020 44196.5
@ 67 -5486.93627704 -5.0D-08 0.00336 0.00097 0.00004 0.00010 44832.4
@ 68 -5486.93627710 -6.2D-08 0.00336 0.00097 0.00005 0.00012 45470.2
@ 69 -5486.93627716 -6.5D-08 0.00336 0.00096 0.00005 0.00011 46108.3
@ 70 -5486.93627722 -5.4D-08 0.00336 0.00096 0.00004 0.00011 46752.8
@ 71 -5486.93627727 -5.2D-08 0.00336 0.00096 0.00004 0.00010 47393.7
@ 72 -5486.93627732 -4.6D-08 0.00335 0.00096 0.00004 0.00009 48031.5
@ 73 -5486.93627736 -4.5D-08 0.00335 0.00096 0.00004 0.00009 48666.4
@ 74 -5486.93627740 -4.1D-08 0.00335 0.00096 0.00003 0.00008 49302.4
@ 75 -5486.93627745 -4.3D-08 0.00335 0.00096 0.00003 0.00008 49937.2
@ 76 -5486.93627748 -3.4D-08 0.00335 0.00096 0.00003 0.00008 50572.7
@ 77 -5486.93627751 -3.3D-08 0.00335 0.00096 0.00003 0.00007 51209.5
@ 78 -5486.93627755 -3.5D-08 0.00335 0.00096 0.00003 0.00007 51844.7
@ 79 -5486.93627757 -2.5D-08 0.00335 0.00096 0.00003 0.00007 52478.4
@ 80 -5486.93627760 -3.3D-08 0.00335 0.00096 0.00003 0.00006 53113.7
@ 81 -5486.93627763 -2.8D-08 0.00335 0.00096 0.00002 0.00006 53749.8
@ 82 -5486.93627766 -2.4D-08 0.00335 0.00096 0.00002 0.00006 54387.1
@ 83 -5486.93627768 -2.8D-08 0.00335 0.00096 0.00002 0.00006 55024.2
@ 84 -5486.93627771 -2.7D-08 0.00335 0.00096 0.00002 0.00005 55661.4
@ 85 -5486.93627773 -1.7D-08 0.00335 0.00096 0.00002 0.00005 56296.9
@ 86 -5486.93627775 -2.7D-08 0.00335 0.00096 0.00002 0.00005 56931.9
@ 87 -5486.93627777 -1.8D-08 0.00335 0.00096 0.00002 0.00005 57562.9
@ 88 -5486.93627779 -1.8D-08 0.00335 0.00096 0.00002 0.00005 58189.6
@ 89 -5486.93627781 -2.3D-08 0.00335 0.00095 0.00002 0.00005 58816.0
@ 90 -5486.93627783 -1.9D-08 0.00335 0.00095 0.00002 0.00004 59441.3
@ 91 -5486.93627785 -1.6D-08 0.00334 0.00095 0.00002 0.00004 60066.2
@ 92 -5486.93627787 -1.9D-08 0.00334 0.00095 0.00002 0.00004 60693.9
@ 93 -5486.93627788 -1.6D-08 0.00334 0.00095 0.00002 0.00004 61321.4
@ 94 -5486.93627790 -1.7D-08 0.00334 0.00095 0.00002 0.00004 61947.6
@ 95 -5486.93627792 -1.9D-08 0.00334 0.00095 0.00001 0.00004 62572.8
@ 96 -5486.93627793 -1.2D-08 0.00334 0.00095 0.00001 0.00004 63199.3
@ 97 -5486.93627795 -1.6D-08 0.00334 0.00095 0.00001 0.00004 63823.8
@ 98 -5486.93627796 -1.1D-08 0.00334 0.00095 0.00001 0.00003 64451.5
@ 99 -5486.93627797 -1.6D-08 0.00334 0.00095 0.00001 0.00003 65078.2
@ 100 -5486.93627799 -1.5D-08 0.00334 0.00095 0.00001 0.00003 65705.2
@ 100 -5486.93627799 -1.5D-08 0.00334 0.00095 0.00001 0.00003 65705.2
I've seen similar behaviour in other jobs, where the displacement becomes very small while the gradient remains above the threshold, and after some time the displacement increases again. In the case of this job, I've restarted it, and in continues in pretty much the same way.
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