Errors when calculating the frequencies

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Just Got Here
Threads 2
Posts 3
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
=========================================================================

Forum Vet
Threads 9
Posts 1389
add this line just before "task dft freq"

set fock:mirrmat f

Just Got Here
Threads 2
Posts 3
Quote:Edoapra Sep 18th 11:34 pm
add this line just before "task dft freq"

set fock:mirrmat f





It still didn't work. The error is like:


......
Parallel integral file used  349394 records with       0 large values

 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 one electron contributions are done in     203.1s


HESSIAN: 2-el 1st deriv. term done in                 35945.7s


HESSIAN: 2-el 2nd deriv. term done in                  1130.1s

 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   41496.5s


=========================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=========================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

Forum Vet
Threads 9
Posts 1389
job running out of time?
Cjinf0614
I no longer see a segmentation fault in your output.
Signal 9 might simply mean that your job ran out of time


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