try to let finish the orca calculation - it shouldn't take very long
(depending on your QM region) to see if you obtain nonzero .engrad
file. This is critical part since Amber can not continue without this
file and it seems to me that there's smth wrong with orca calculation
since the file is created (i.e. orca most probably ran but crashed) but
it's empty. If that tells you nothing then try to run the attached
calculation (you need to prepare .prmtop file yourself though, it's too
big to attach) - i just tested it and it should run fine - the tpl file
is prepared from your .inp (i also attach you the submit script for SGE
batch).
best
stano
--
Stanislav Simko.
PhD applicant
Inorganic Chemistry and Catalysis
default_name
7659
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8.2278270 12.3297620 1.7683000 8.6835220 11.5487000 2.0821620
8.5670790 13.0404440 2.3124180 7.1323620 2.8199060 12.7965080
7.4577030 1.9862810 12.4567310 7.9203950 3.3427580 12.9443410
2.9813020 3.2538990 12.3575830 2.8856620 2.3133720 12.2076230
3.8245000 3.4754060 11.9623900 6.9631580 3.5886070 6.4160270
6.2312700 4.0972880 6.7650370 6.5655920 2.7716050 6.1149050
3.7016940 4.3242050 6.5678170 4.0687070 3.8500620 7.3139510
3.5122000 5.1983620 6.9086510 10.7786080 6.5677040 5.2755620
11.4985200 7.0632330 4.8851730 10.5767900 5.8894930 4.6309490
6.1604880 6.6386100 11.1624620 6.0942190 5.7181770 10.9082210
5.5310020 6.7361540 11.8769260 6.0921610 9.4606670 10.9128420
6.1066150 8.5287630 10.6947330 5.3846710 9.5466430 11.5518190
12.3032820 6.1014010 10.2597000 11.5781010 6.6942790 10.0626390
12.8308280 6.0937550 9.4610370 7.8332410 7.8274180 3.7580850
8.1856230 7.2302310 3.0982220 6.9494740 7.5018410 3.9289100
5.5255510 11.1024240 8.0068920 6.1697730 11.3083620 8.6842340
5.8884950 10.3412640 7.5539770 6.7987590 9.1056590 6.7246370
7.4409820 8.4049750 6.8378540 7.3236940 9.8855030 6.5443260
8.5725210 9.9051490 9.9282430 8.9081450 10.4918180 10.6060350
7.6525550 9.7744200 10.1580220 4.4013790 9.9542820 13.0970490
4.0810660 9.2352060 13.6416180 3.7272150 10.6297890 13.1706550
4.5769380 2.8408570 8.6845260 5.0754630 3.3154390 9.3497110
4.7192330 1.9172090 8.8915290 10.0758250 4.3009710 2.9735010
9.1348390 4.3159940 3.1482700 10.3902320 3.5145670 3.4195310
12.0783830 11.4718560 4.6489270 12.2031250 12.2949730 5.1213080
12.9449390 11.2609290 4.3013420 7.3924270 8.8575710 13.4567390
6.7862430 8.8807310 12.7163140 7.0878380 8.1258750 13.9934640
8.8224640 12.5856000 12.0676800 9.7746390 12.5014020 12.0177040
8.6752860 13.2497710 12.7410590 3.3295390 6.6440290 11.9863550
2.5641060 7.2125290 11.9018220 3.5111350 6.3516500 11.0931780
10.4718740 8.3745620 12.5438570 11.2128210 8.7121380 12.0406030
9.7091420 8.5437680 11.9908340 9.1464400 6.4260450 11.0793780
9.5605420 6.5805530 11.9284200 8.2115400 6.5515670 11.2419560
9.6186570 3.7656610 13.0832930 10.2007340 3.0108930 12.9953410
9.7948340 4.2964050 12.3064410 3.9079630 6.3780930 9.0489710
4.3267740 7.2213660 8.8765950 2.9888260 6.5152970 8.8196490
6.2443530 4.1097110 10.4327550 6.3639740 3.5138250 11.1722390
7.1037530 4.1466800 10.0128850 8.5831430 4.6634300 9.0090060
8.0566650 5.1876920 8.4055200 8.9262770 5.2961690 9.6399790
4.6149260 13.9185150 10.4234090 4.5407960 14.8220290 10.7306460
3.7128100 13.5997050 10.3956160 12.1428940 11.6147330 10.7526650
11.5430930 11.6739890 10.0090570 12.2722840 10.6752310 10.8823500
13.8446820 6.9562730 3.4372490 14.2155650 6.1730050 3.0308460
14.4848750 7.6451830 3.2589790 10.8280580 8.3399310 8.8502810
10.0140420 8.7696470 9.1128600 11.2354780 8.9517720 8.2371860
12.1770980 3.4787510 10.3772030 11.9457070 3.2500260 9.4769980
12.4375530 4.3987060 10.3316920 12.0622320 2.5573480 4.0439750
12.5859800 2.0636130 3.4129920 12.6481740 2.6923840 4.7887320
12.2412040 2.6413350 7.5659300 11.2914750 2.6076890 7.6804290
12.4225050 3.5513460 7.3309070 10.8856630 13.0917910 2.3771080
11.4815700 12.7702480 1.7005500 11.1434780 12.6189730 3.1684350
2.4925230 11.0795410 8.1271430 2.2516590 11.3469970 7.2401950
3.4327870 11.2501140 8.1822290 13.7529390 13.0989790 8.9282070
13.2587670 13.4958660 8.2109200 13.1442680 12.4739000 9.3219350
11.4368840 13.7413210 6.2068810 10.9771810 14.4929020 5.8326830
10.8081300 13.0219680 6.1483610 1.8664560 12.0501450 5.3816940
2.3829580 11.4388810 4.8565200 2.5161940 12.5530230 5.8727950
4.6060060 12.9409940 6.2085920 4.8937870 12.6864240 5.3318930
5.1183280 12.3887300 6.7991490 4.6732420 13.8626040 13.5754120
5.5999730 13.6270310 13.6190080 4.6582850 14.6898040 13.0940150
11.2409980 13.0895900 13.3995160 12.0335300 12.5945130 13.1921120
11.5343130 13.7686040 14.0070770
46.7427470 46.8881660 46.8829280 90.0000000 90.0000000 90.0000000
300K constant temp QMMMD
&cntrl
imin=0,
ntb=1,
cut=8.0,
ntc=2,
ntf=2,
tempi=300.0,
temp0=300.0,
ntt=3,
gamma_ln=1.0,
nstlim=3,
dt=0.002,
ntpr=1,
ntwx=1,
ifqnt=1,
/
&qmmm
qmmask=':1',
qmcharge=0,
spin=1,
qm_theory='EXTERN',
qmcut=8,
qm_ewald = 0,
qmmm_switch=1,
r_switch_lo=7.5,
writepdb=1,
/
&orc
use_template=1,
/
# ORCA input file for BLYP/SVP simulation
! BLYP SVP
! SlowConv
%basis
GTOAux = AutoBuild
end
%scf
MaxIter 400
DIISMaxEq 15
directresetfreq 13
end
#! ENGRAD
#! Angs NoUseSym
#%pointcharges "ptchrg.xyz"
#*xyzfile -2 1 inpfile.xyz
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- application/x-shellscript attachment: sub.sh
Received on Sun May 22 2016 - 03:00:02 PDT
