Dear all,
I'm trying to calculate the frequency properties of a system. I used to obtain normal results with the inputs below, but for this system, there are always errors in the output file. Can some one tell the reason for the errors and how can I fix them? Thanks very much.
Input:
start Co-II-AN-freq
title "Co-II-AN-freq"
scratch_dir /disk/rdisk08/jinfchen/temp
permanent_dir /disk/rdisk08/jinfchen/temp
charge 2
memory total 10240 mb
geometry
C -3.332136 -5.243518 0.428366
C -3.168454 -4.874586 1.767606
C -2.939203 -4.366448 -0.583354
C -2.609322 -3.638475 2.090542
C -4.429725 -1.795593 -3.839893
C -2.369436 -3.129795 -0.262623
C -4.858270 -1.220067 -2.641205
C -2.191815 -2.754706 1.076814
C -3.140992 -1.531732 -4.312145
C -5.284090 0.120853 2.587450
C -4.217351 -0.512672 1.945534
C -4.005037 -0.385811 -1.916084
C 3.346183 -4.596800 -0.410735
C 0.826618 -3.474517 -3.223878
C -5.044330 1.041185 3.610161
C 2.466124 -3.674874 0.159915
C -2.893404 -0.227753 2.316403
C -2.284473 -0.699590 -3.586962
C 4.659640 -4.223145 -0.710298
C 0.536658 -2.411019 -2.271614
C -2.707677 -0.113832 -2.381675
C -0.398085 -1.497714 2.984848
C 0.832768 -2.248300 2.495965
C -3.730009 1.331683 3.986261
C -2.660917 0.707986 3.340422
C 2.888762 -2.363704 0.451497
C 5.082536 -2.920290 -0.440681
C 4.205681 -1.995833 0.131854
C -3.615213 2.939810 -1.750180
C -2.757143 2.313871 -0.824882
C -4.449265 3.980659 -1.345100
C -2.761032 2.746984 0.505391
C -3.601452 3.787879 0.910792
C -4.443230 4.407992 -0.012777
C -0.655274 1.944327 -2.758877
C 2.760536 -0.141484 2.380249
C 3.816832 -0.708527 3.118068
C 0.792390 1.472886 -2.892212
C 2.421314 1.200038 2.604283
C 3.730624 0.295765 -2.631473
C 3.322291 1.033207 -1.507347
C 5.088193 0.109521 -2.902328
C 4.520146 0.060442 4.045400
C 3.124117 1.968333 3.537512
C 0.697543 3.548159 0.404673
C 1.521614 3.126266 -0.646980
C 4.302010 1.560770 -0.647271
C 4.176611 1.400260 4.256828
C 6.054513 0.649454 -2.050517
C 5.657732 1.370173 -0.920067
C 0.643070 4.894750 0.774863
C 2.290855 4.085163 -1.333191
C 1.412765 5.836788 0.091062
C 2.233916 5.429375 -0.966014
H -3.773115 -6.203651 0.179101
H -3.484641 -5.544229 2.561306
H -3.086140 -4.636141 -1.624842
H -5.099691 -2.431210 -4.410394
H -5.863281 -1.407699 -2.275973
H -2.521619 -3.366162 3.137130
H -6.302744 -0.118971 2.298527
H -4.423128 -1.252543 1.179233
H 3.010584 -5.612314 -0.599955
H -2.809532 -1.955869 -5.255337
H 0.081123 -4.269471 -3.128442
H -2.086864 -2.452815 -1.057898
H 1.456588 -4.000245 0.388225
H 0.801303 -3.086479 -4.246162
H -5.875100 1.520299 4.118541
H -4.363874 0.075458 -1.001962
H 0.540530 -3.189394 2.025135
H -0.958412 -2.073663 3.725751
H 5.348432 -4.944449 -1.138971
H 1.818236 -3.888140 -3.019291
H 1.518425 -2.483435 3.315119
H -1.296596 -0.492229 -3.986631
H -3.534795 2.034734 4.790395
H -0.112476 -0.556063 3.463797
H -1.651218 0.950510 3.658028
H -3.643426 2.612842 -2.785214
H 6.101324 -2.620211 -0.664211
H -5.105325 4.455534 -2.067909
H -2.123735 2.267469 1.237745
H -1.191961 1.863874 -3.708053
H 0.847891 0.483317 -3.353501
H 4.097197 -1.746884 2.971318
H 4.563484 -0.995617 0.344211
H -3.600551 4.106190 1.948439
H -5.095311 5.217151 0.300956
H 3.001230 -0.121424 -3.317686
H 1.609890 1.656247 2.049277
H -0.679800 2.995648 -2.460442
H 1.374813 2.164542 -3.508999
H 5.388556 -0.445642 -3.785614
H 0.081754 2.829189 0.934491
H 5.335110 -0.387817 4.605235
H 2.849487 3.006448 3.697541
H 4.014354 2.142564 0.222009
H 7.109454 0.518820 -2.270950
H -0.001864 5.205015 1.591015
H 4.725772 1.994392 4.980531
H 6.402839 1.798661 -0.256794
H 2.943315 3.787774 -2.148371
H 1.373310 6.883343 0.376391
H 2.832576 6.158188 -1.503409
Co 0.050372 -0.093781 -0.066003
N 0.298452 -1.573566 -1.507730
P -1.482923 -1.109308 1.519105
P 1.732586 -1.177404 1.260539
P -1.603486 1.014431 -1.427551
P 1.541836 1.366868 -1.190801
end
basis
* library 6-31g**
end
dft
xc b3lyp
mult 2
smear 0.002
maxiter 400
end
freq
temp 1 298.15
end
task dft freq
Output:
... ...
Parallel integral file used 349395 records with 0 large values
HESSIAN: the one electron contributions are done in 125.0s
HESSIAN: 2-el 1st deriv. term done in 23000.9s
HESSIAN: 2-el 2nd deriv. term done in 1100.5s
stpr_wrt_fd_from_sq: overwrite of existing file:
/disk/rdisk08/jinfchen/temp/Co-II-AN-freq.hess
stpr_wrt_fd_dipole: overwrite of existing file
/disk/rdisk08/jinfchen/temp/Co-II-AN-freq.fd_ddipole
HESSIAN: the two electron contributions are done in 28309.6s
2:Segmentation Violation error, status=: 11
(rank:2 hostname:compute-2-6.local pid:3747):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
=========================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 2816
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=========================================================================
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