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用ADF2014做一个过渡态结构的能量分解(EDA),两个片段正常结束，但在计算复合物时出错，不知什么问题？刚接触adf，请教大家我用的是微机，win7+32位。
错误提示：
<Mar02-2016> <21:47:16> ADF 2014 RunTime: Mar02-2016 21:47:16 Nodes: 1 Procs: 2
<Mar02-2016> <21:47:17> BrDou1acetone
<Mar02-2016> <21:47:17> RunType : SINGLE POINT
<Mar02-2016> <21:47:17> D:\ADF2014\SCMTEMP\kid_0.a18300/f
<Mar02-2016> <21:47:17> ERROR DETECTED: not (one or all) processes have the file
<Mar02-2016> <21:47:17> END
unable to read the cmd header on the pmi context, Error = -1
.
Error posting readv, 远程主机强迫关闭了一个现有的连接。(10054)
unable to read the cmd header on the pmi context, Error = -1
.
Error posting readv, 远程主机强迫关闭了一个现有的连接。(10054)
job aborted:
rank: node: exit code[: error message]
0: localhost: 666: process 0 exited without calling finalize
1: localhost: 123
--------------------------------------------------------------------------------
输入文件：
#! /bin/sh
"$ADFBIN/adf" <<eor
title BrDou1acetone_A
atoms
C -5.80156600 2.72771500 1.57543500
C -5.93104400 2.50942000 2.96917100
C -5.11819000 1.60543400 3.60227100
C -4.13746600 0.88169200 2.87265100
C -4.00223300 1.09917300 1.47247800
C -4.86708000 2.03921800 0.84453400
C -3.30385900 -0.07196800 3.50503000
C -2.34960800 -0.74682300 2.79246800
C -2.17879400 -0.50834000 1.40187200
C -3.01202600 0.37811300 0.72985300
C -3.00702500 0.52862000 -0.75745600
C -2.25106100 1.49299800 -1.40520900
C -2.28470200 1.58310000 -2.83028900
C -3.09395800 0.77109300 -3.56830400
C -3.94971700 -0.17417500 -2.93454800
C -3.91820800 -0.28222700 -1.51594200
C -4.82952300 -0.99434200 -3.68420000
C -5.67689200 -1.87721700 -3.05837500
C -5.66968500 -1.96903500 -1.64872800
C -4.81017200 -1.20081900 -0.89800500
P -0.73895200 -1.24504500 0.55856600
H -6.44931500 3.44733300 1.08410800
H -6.67854900 3.06061900 3.53164400
H -5.20839400 1.42514700 4.67019300
H -4.77274800 2.21457300 -0.22220900
H -3.43384800 -0.26575200 4.56623500
H -1.73667800 -1.48265000 3.29820600
H -1.64385900 2.32740900 -3.29355400
H -3.10862100 0.84558900 -4.65292300
H -4.82466500 -0.90184100 -4.76777800
H -6.35245400 -2.49690300 -3.64009500
H -6.34544400 -2.65976800 -1.15230500
H -4.81196800 -1.29812100 0.18371200
C 0.05276700 -2.50829800 1.60032700
C 0.24323800 -3.80001900 1.09498800
C 0.56582300 -2.18274300 2.86610900
C 0.91980900 -4.75437700 1.85037400
H -0.12368100 -4.06988300 0.11101200
C 1.23889500 -3.14276100 3.61370400
H 0.44387800 -1.18524900 3.27364900
C 1.41533900 -4.42973900 3.10921400
H 1.05942200 -5.75191500 1.44618800
H 1.62806500 -2.87928200 4.59202900
H 1.94256200 -5.17612500 3.69558100
C -1.21941300 -2.04103000 -0.98978200
C -2.20839000 -3.03173600 -0.97646200
C -0.59801800 -1.67980100 -2.18924000
C -2.56835300 -3.66278000 -2.16260800
H -2.69813300 -3.30573900 -0.04428800
C -0.97142200 -2.31102900 -3.37340500
H 0.16383800 -0.90610300 -2.21225700
C -1.95222000 -3.30068000 -3.36008300
H -3.33936100 -4.42730200 -2.15286200
H -0.49479600 -2.02535600 -4.30592500
H -2.24110400 -3.78961700 -4.28572400
O -1.45738800 2.38687800 -0.80771600
H -1.31173300 2.26251400 0.18463800
C 0.95527200 0.76737400 1.47534300
C 0.49770600 0.06073700 0.23683400
C 0.18157000 1.74411700 2.12567700
O -0.82348300 2.35591700 1.69222300
H 1.65943300 0.23078500 2.10375300
H 1.35065100 -0.44447200 -0.23851100
H 0.05893100 0.75390300 -0.49028200
H 0.56525600 2.05140300 3.11681000
end
CHARGE 0
BASIS
type DZ
core None
END
eprint
sfo eigval
end
XC
Hybrid B3LYP
END
endinput
eor
mv TAPE21 BrDou1acetone_A.t21
"$ADFBIN/adf" <<eor
title BrDou1acetone_B
atoms
C -3.13925365 4.07918361 2.00083419
N -2.39347465 3.15245161 1.40513519
S -1.50519265 2.21251761 2.40596919
O -2.10254365 0.86969761 2.44687419
O -1.22709965 2.85945861 3.69747719
H -2.86788965 4.45101361 2.99022719
C -3.88433265 5.01310461 1.13002219
C -5.20607265 6.84606061 -0.51604581
C -4.47856165 6.15505561 1.67695019
C -3.97168165 4.78949961 -0.24995481
C -4.62621665 5.70387661 -1.06727081
C -5.13194265 7.06933761 0.85679119
H -4.41295365 6.33039261 2.74776019
H -3.49807065 3.90811461 -0.67247681
H -4.67673365 5.53071261 -2.13875181
H -5.58041965 7.95846061 1.29033919
H -5.71293065 7.56227561 -1.15678981
C 0.02867635 2.08324861 1.51630019
C 0.10110935 1.24155161 0.40714519
C 1.12599235 2.83215261 1.92390219
C 1.29126535 1.16390461 -0.30387181
H -0.76170365 0.65063261 0.11461719
C 2.31346535 2.74029261 1.20106719
H 1.05082835 3.47087261 2.79827619
C 2.41133235 1.91437861 0.07885919
H 1.35749035 0.50907861 -1.16912181
H 3.17771435 3.31994661 1.51437319
C 3.68537535 1.83785661 -0.71976081
H 3.56832235 2.34758361 -1.68284481
H 4.51596835 2.30953961 -0.18862981
H 3.95508435 0.79899961 -0.93379081
end
CHARGE 0
BASIS
type DZ
core None
END
XC
Hybrid B3LYP
END
eprint
sfo eigval
end
endinput
eor
mv TAPE21 BrDou1acetone_B.t21
"$ADFBIN/adf" <<eor
title BrDou1acetone
eprint
frag rot sfo eig
subend
end
xc
Hybrid B3LYP
end
BASIS
type DZ
core None
END
charge 0
atoms
6 0 -5.801566 2.727715 1.575435 f=BrDou1acetone_A
6 0 -5.931044 2.509420 2.969171 f=BrDou1acetone_A
6 0 -5.118190 1.605434 3.602271 f=BrDou1acetone_A
6 0 -4.137466 0.881692 2.872651 f=BrDou1acetone_A
6 0 -4.002233 1.099173 1.472478 f=BrDou1acetone_A
6 0 -4.867080 2.039218 0.844534 f=BrDou1acetone_A
6 0 -3.303859 -0.071968 3.505030 f=BrDou1acetone_A
6 0 -2.349608 -0.746823 2.792468 f=BrDou1acetone_A
6 0 -2.178794 -0.508340 1.401872 f=BrDou1acetone_A
6 0 -3.012026 0.378113 0.729853 f=BrDou1acetone_A
6 0 -3.007025 0.528620 -0.757456 f=BrDou1acetone_A
6 0 -2.251061 1.492998 -1.405209 f=BrDou1acetone_A
6 0 -2.284702 1.583100 -2.830289 f=BrDou1acetone_A
6 0 -3.093958 0.771093 -3.568304 f=BrDou1acetone_A
6 0 -3.949717 -0.174175 -2.934548 f=BrDou1acetone_A
6 0 -3.918208 -0.282227 -1.515942 f=BrDou1acetone_A
6 0 -4.829523 -0.994342 -3.684200 f=BrDou1acetone_A
6 0 -5.676892 -1.877217 -3.058375 f=BrDou1acetone_A
6 0 -5.669685 -1.969035 -1.648728 f=BrDou1acetone_A
6 0 -4.810172 -1.200819 -0.898005 f=BrDou1acetone_A
15 0 -0.738952 -1.245045 0.558566 f=BrDou1acetone_A
1 0 -6.449315 3.447333 1.084108 f=BrDou1acetone_A
1 0 -6.678549 3.060619 3.531644 f=BrDou1acetone_A
1 0 -5.208394 1.425147 4.670193 f=BrDou1acetone_A
1 0 -4.772748 2.214573 -0.222209 f=BrDou1acetone_A
1 0 -3.433848 -0.265752 4.566235 f=BrDou1acetone_A
1 0 -1.736678 -1.482650 3.298206 f=BrDou1acetone_A
1 0 -1.643859 2.327409 -3.293554 f=BrDou1acetone_A
1 0 -3.108621 0.845589 -4.652923 f=BrDou1acetone_A
1 0 -4.824665 -0.901841 -4.767778 f=BrDou1acetone_A
1 0 -6.352454 -2.496903 -3.640095 f=BrDou1acetone_A
1 0 -6.345444 -2.659768 -1.152305 f=BrDou1acetone_A
1 0 -4.811968 -1.298121 0.183712 f=BrDou1acetone_A
6 0 0.052767 -2.508298 1.600327 f=BrDou1acetone_A
6 0 0.243238 -3.800019 1.094988 f=BrDou1acetone_A
6 0 0.565823 -2.182743 2.866109 f=BrDou1acetone_A
6 0 0.919809 -4.754377 1.850374 f=BrDou1acetone_A
1 0 -0.123681 -4.069883 0.111012 f=BrDou1acetone_A
6 0 1.238895 -3.142761 3.613704 f=BrDou1acetone_A
1 0 0.443878 -1.185249 3.273649 f=BrDou1acetone_A
6 0 1.415339 -4.429739 3.109214 f=BrDou1acetone_A
1 0 1.059422 -5.751915 1.446188 f=BrDou1acetone_A
1 0 1.628065 -2.879282 4.592029 f=BrDou1acetone_A
1 0 1.942562 -5.176125 3.695581 f=BrDou1acetone_A
6 0 -1.219413 -2.041030 -0.989782 f=BrDou1acetone_A
6 0 -2.208390 -3.031736 -0.976462 f=BrDou1acetone_A
6 0 -0.598018 -1.679801 -2.189240 f=BrDou1acetone_A
6 0 -2.568353 -3.662780 -2.162608 f=BrDou1acetone_A
1 0 -2.698133 -3.305739 -0.044288 f=BrDou1acetone_A
6 0 -0.971422 -2.311029 -3.373405 f=BrDou1acetone_A
1 0 0.163838 -0.906103 -2.212257 f=BrDou1acetone_A
6 0 -1.952220 -3.300680 -3.360083 f=BrDou1acetone_A
1 0 -3.339361 -4.427302 -2.152862 f=BrDou1acetone_A
1 0 -0.494796 -2.025356 -4.305925 f=BrDou1acetone_A
1 0 -2.241104 -3.789617 -4.285724 f=BrDou1acetone_A
8 0 -1.457388 2.386878 -0.807716 f=BrDou1acetone_A
1 0 -1.311733 2.262514 0.184638 f=BrDou1acetone_A
6 0 0.955272 0.767374 1.475343 f=BrDou1acetone_A
6 0 0.497706 0.060737 0.236834 f=BrDou1acetone_A
6 0 0.181570 1.744117 2.125677 f=BrDou1acetone_A
8 0 -0.823483 2.355917 1.692223 f=BrDou1acetone_A
1 0 1.659433 0.230785 2.103753 f=BrDou1acetone_A
1 0 1.350651 -0.444472 -0.238511 f=BrDou1acetone_A
1 0 0.058931 0.753903 -0.490282 f=BrDou1acetone_A
1 0 0.565256 2.051403 3.116810 f=BrDou1acetone_A
6 0 2.611634 1.923313 0.568650 f=BrDou1acetone_B
7 0 3.357413 0.996581 -0.027049 f=BrDou1acetone_B
16 0 4.245695 0.056647 0.973785 f=BrDou1acetone_B
8 0 3.648344 -1.286173 1.014690 f=BrDou1acetone_B
8 0 4.523788 0.703588 2.265293 f=BrDou1acetone_B
1 0 2.882998 2.295143 1.558043 f=BrDou1acetone_B
6 0 1.866555 2.857234 -0.302162 f=BrDou1acetone_B
6 0 0.544815 4.690190 -1.948230 f=BrDou1acetone_B
6 0 1.272326 3.999185 0.244766 f=BrDou1acetone_B
6 0 1.779206 2.633629 -1.682139 f=BrDou1acetone_B
6 0 1.124671 3.548006 -2.499455 f=BrDou1acetone_B
6 0 0.618945 4.913467 -0.575393 f=BrDou1acetone_B
1 0 1.337934 4.174522 1.315576 f=BrDou1acetone_B
1 0 2.252817 1.752244 -2.104661 f=BrDou1acetone_B
1 0 1.074154 3.374842 -3.570936 f=BrDou1acetone_B
1 0 0.170468 5.802590 -0.141845 f=BrDou1acetone_B
1 0 0.037957 5.406405 -2.588974 f=BrDou1acetone_B
6 0 5.779564 -0.072622 0.084116 f=BrDou1acetone_B
6 0 5.851997 -0.914319 -1.025039 f=BrDou1acetone_B
6 0 6.876880 0.676282 0.491718 f=BrDou1acetone_B
6 0 7.042153 -0.991966 -1.736056 f=BrDou1acetone_B
1 0 4.989184 -1.505238 -1.317567 f=BrDou1acetone_B
6 0 8.064353 0.584422 -0.231117 f=BrDou1acetone_B
1 0 6.801716 1.315002 1.366092 f=BrDou1acetone_B
6 0 8.162220 -0.241492 -1.353325 f=BrDou1acetone_B
1 0 7.108378 -1.646792 -2.601306 f=BrDou1acetone_B
1 0 8.928602 1.164076 0.082189 f=BrDou1acetone_B
6 0 9.436263 -0.318014 -2.151945 f=BrDou1acetone_B
1 0 9.319210 0.191713 -3.115029 f=BrDou1acetone_B
1 0 10.266856 0.153669 -1.620814 f=BrDou1acetone_B
1 0 9.705972 -1.356871 -2.365975 f=BrDou1acetone_B
END
fragments
BrDou1acetone_A BrDou1acetone_A.t21
BrDou1acetone_B BrDou1acetone_B.t21
end
endinput
eor
mv TAPE21 BrDou1acetone.t21
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发表于 Post on 2016-3-3 11:05:15
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