Molcas Forum

mtfz

Member

Registered: 2023-06-28

Posts: 3

Crash during SEWARD

Dear all,
I am encountering a sudden crash during Seward's integral calculation. It had never happened to me before. An analogous structure but with Ag(CN)2 moieties omitted runs fine. Below is the minimal input that recreates the crash for me:

&SEWARD &END
Title
title
ANGM
46.8539172 58.5142295 55.5174661

AMFI
EXPERT

CHOL
CHOInput
THRCholesky
1.0d-8
ENDChoinput

Basis Set
Yb.ANO-RCC-MB
Yb8 24.794027 30.964399 29.378580 Angstrom
End of Basis Set

Basis Set
N.ANO-RCC-MB
N2 23.145362 30.583822 27.743821 Angstrom
N22 26.343223 31.229334 31.129666 Angstrom
N27 23.245202 31.400655 31.130809 Angstrom
End of Basis Set

Basis Set
O.ANO-RCC-MB
O15 24.028263 29.002164 30.196073 Angstrom
O16 26.275197 32.024752 28.063779 Angstrom
O17 26.065885 29.335628 28.446587 Angstrom
O20 24.164465 33.153634 29.233913 Angstrom
End of Basis Set

Basis Set
Ag.ANO-RCC-MB
Ag1 21.219965 29.261899 25.520910 Angstrom
Ag10 28.239851 32.601430 33.321381 Angstrom
Ag9 20.652670 31.330597 33.019021 Angstrom
End of Basis Set

Basis Set
N.ANO-RCC-MB
N165 29.713505 35.212543 34.544079 Angstrom
N3 20.757227 30.513458 23.448379 Angstrom
N33 18.194175 30.513458 34.875465 Angstrom
N6 19.717642 26.652622 24.225421 Angstrom
End of Basis Set

Basis Set
C.ANO-RCC-MB
C100 28.329772 33.257650 26.773661 Angstrom
C101 30.949953 32.905831 25.790932 Angstrom
C103 28.206589 29.026638 25.059598 Angstrom
C105 30.119717 26.891247 32.270089 Angstrom
C107 29.121984 34.352880 26.533692 Angstrom
C109 26.095669 27.319549 30.921693 Angstrom
C110 25.999473 39.250819 30.167506 Angstrom
C112 25.990477 22.485855 29.847547 Angstrom
C114 23.554708 35.536829 28.156339 Angstrom
C115 27.800734 27.851867 32.475777 Angstrom
C117 22.384257 35.851937 27.356443 Angstrom
C119 27.425752 36.809498 30.341197 Angstrom
C120 25.599701 35.240077 32.875725 Angstrom
C122 23.885769 26.086651 32.852871 Angstrom
C124 26.321218 23.761583 29.916110 Angstrom
C126 25.655732 22.638820 27.482141 Angstrom
C128 27.028385 30.274833 23.368390 Angstrom
C130 21.146182 34.637395 31.127381 Angstrom
C132 25.689194 38.225954 29.390464 Angstrom
C134 31.027044 28.173094 28.327745 Angstrom
C136 26.297422 24.615128 28.761974 Angstrom
C137 30.969586 26.153956 31.618745 Angstrom
C139 22.435454 36.564754 26.202307 Angstrom
C141 28.782639 27.071746 31.801579 Angstrom
C142 21.070412 33.279065 29.150495 Angstrom
C144 26.046615 37.369349 25.996619 Angstrom
C146 25.986244 30.403323 24.259702 Angstrom
C148 24.033835 34.031653 23.654067 Angstrom
C150 28.104402 35.576600 30.350339 Angstrom
C152 29.205842 34.230508 34.235548 Angstrom
C153 31.230946 29.035816 29.424745 Angstrom
C155 30.125693 31.798364 26.019474 Angstrom
C157 24.276724 37.198029 32.395787 Angstrom
C159 25.229251 36.528042 33.241392 Angstrom
C161 26.202933 38.051573 24.888192 Angstrom
C163 22.159129 26.594495 34.429808 Angstrom
C166 23.675043 37.048123 25.768078 Angstrom
C167 27.104555 39.082557 31.104527 Angstrom
C169 24.963259 38.329970 24.088296 Angstrom
C171 30.100319 29.739455 29.836120 Angstrom
C173 27.773725 37.904727 31.207370 Angstrom
C175 23.216691 25.786840 34.086996 Angstrom
C177 23.783927 37.852719 24.613942 Angstrom
C18 23.339340 26.927959 28.087776 Angstrom
C21 26.982574 26.588376 30.100086 Angstrom
C23 26.722877 34.732233 28.536861 Angstrom
C24 22.484740 27.949765 32.612902 Angstrom
C26 23.533705 27.175762 32.159247 Angstrom
C28 24.766089 36.059969 27.642120 Angstrom
C29 28.349270 26.383403 30.647443 Angstrom
C30 23.639403 26.453767 29.424745 Angstrom
C31 22.399650 24.810923 27.493568 Angstrom
C34 24.314735 33.239294 25.950911 Angstrom
C36 28.833866 29.614024 29.232770 Angstrom
C38 22.384571 31.446545 31.881568 Angstrom
C39 25.977053 35.897826 28.518577 Angstrom
C4 20.268905 27.533700 24.751067 Angstrom
C40 25.986387 24.832338 26.316578 Angstrom
C42 29.285026 25.581867 29.973245 Angstrom
C44 26.684951 26.000991 28.808825 Angstrom
C45 24.176637 35.273729 30.990256 Angstrom
C46 28.160354 29.537542 23.825473 Angstrom
C48 25.666062 21.892351 28.567714 Angstrom
C5 21.581712 30.819388 22.755898 Angstrom
C50 26.661923 26.768875 27.640977 Angstrom
C51 25.397799 34.395710 23.642640 Angstrom
C53 23.168951 25.168861 29.619005 Angstrom
C55 25.962113 24.030802 27.504995 Angstrom
C56 23.793364 36.583109 31.310214 Angstrom
C58 26.156776 34.218271 24.785348 Angstrom
C60 19.018659 30.819388 34.182983 Angstrom
C61 27.813349 34.567031 29.539016 Angstrom
C63 25.027884 34.594564 31.721589 Angstrom
C65 19.776970 32.881356 29.413318 Angstrom
C67 27.066668 31.571976 31.942132 Angstrom
C68 27.063945 29.100062 25.946340 Angstrom
C69 28.683563 28.705412 28.339172 Angstrom
C7 22.391918 30.176935 26.910786 Angstrom
C70 29.815592 27.965061 27.813526 Angstrom
C72 22.609970 24.352028 28.716266 Angstrom
C74 19.182242 33.373904 30.624589 Angstrom
C76 24.851898 36.830913 26.487984 Angstrom
C77 21.854111 27.717258 33.716758 Angstrom
C79 22.747026 26.157015 27.127901 Angstrom
C81 26.350668 36.999174 29.424745 Angstrom
C82 26.501476 27.949765 32.049547 Angstrom
C84 25.926080 29.828175 25.505255 Angstrom
C86 28.869448 31.966626 26.579401 Angstrom
C88 25.628702 33.664537 25.905203 Angstrom
C89 30.519546 25.441139 30.384620 Angstrom
C91 23.514735 33.428971 24.785348 Angstrom
C93 26.308667 26.126422 26.381712 Angstrom
C95 19.851463 34.221330 31.447339 Angstrom
C97 21.726043 34.114254 29.961818 Angstrom
C98 30.420537 34.196855 26.042328 Angstrom
End of Basis Set

Basis Set
P.ANO-RCC-MB
P11 27.049064 28.529196 27.643262 Angstrom
P12 26.658958 33.332909 27.391867 Angstrom
P13 23.461353 34.442823 29.555014 Angstrom
P14 24.325054 27.583873 30.565168 Angstrom
End of Basis Set

Basis Set
H.ANO-RCC-MB
H102 31.834938 32.794717 25.464437 Angstrom
H104 28.999128 28.608157 25.360634 Angstrom
H106 30.387984 27.313522 33.077344 Angstrom
H108 28.792365 35.225943 26.711246 Angstrom
H111 25.523234 40.070589 30.117775 Angstrom
H113 25.964341 21.959013 30.635799 Angstrom
H116 28.060880 28.324957 33.260601 Angstrom
H118 21.536074 35.545762 27.661809 Angstrom
H121 26.237088 34.776715 33.400194 Angstrom
H123 24.577892 25.517040 32.538226 Angstrom
H125 26.574816 24.128026 30.755383 Angstrom
H127 25.426498 22.235268 26.648946 Angstrom
H129 27.000801 30.655807 22.497646 Angstrom
H131 21.622680 35.249010 31.676395 Angstrom
H133 24.972948 38.332264 28.771870 Angstrom
H135 31.775007 27.722520 27.956467 Angstrom
H138 31.866540 26.070651 31.924089 Angstrom
H140 21.647812 36.732281 25.697973 Angstrom
H143 21.504333 32.954749 28.364460 Angstrom
H145 26.830320 37.225409 26.516609 Angstrom
H147 25.249240 30.936529 23.993006 Angstrom
H149 23.481442 34.198018 22.902347 Angstrom
H151 28.803492 35.459306 30.979171 Angstrom
H154 32.077017 29.134479 29.843628 Angstrom
H156 30.424820 30.925760 25.788521 Angstrom
H158 23.974096 38.072010 32.622032 Angstrom
H160 25.588765 36.949124 34.006321 Angstrom
H162 27.057016 38.353832 24.608834 Angstrom
H164 21.638591 26.370095 35.190772 Angstrom
H168 27.361733 39.813822 31.648170 Angstrom
H170 24.997011 38.809423 23.268917 Angstrom
H172 30.196704 30.337916 30.566528 Angstrom
H174 28.462075 37.804107 31.846179 Angstrom
H176 23.487800 25.059002 34.631028 Angstrom
H178 22.983703 38.083360 24.161121 Angstrom
H19 23.581010 27.820418 27.869896 Angstrom
H25 22.213099 28.693725 32.087085 Angstrom
H32 22.001587 24.241526 26.840681 Angstrom
H35 23.949512 32.836262 26.736512 Angstrom
H37 28.114129 30.181769 29.480006 Angstrom
H41 25.756806 24.439891 25.484572 Angstrom
H43 29.008167 25.120524 29.194935 Angstrom
H47 28.893849 29.404768 23.241092 Angstrom
H49 25.468001 20.963761 28.517926 Angstrom
H52 25.783988 34.760011 22.858776 Angstrom
H54 23.265050 24.820927 30.495223 Angstrom
H57 23.194865 37.049071 30.739774 Angstrom
H59 27.070440 34.487734 24.787142 Angstrom
H62 28.289313 33.749280 29.594140 Angstrom
H64 25.261811 33.700912 31.502372 Angstrom
H66 19.300000 32.304801 28.831279 Angstrom
H71 29.691139 27.342341 27.101733 Angstrom
H73 22.382164 23.461037 28.945482 Angstrom
H75 18.299244 33.102085 30.860444 Angstrom
H78 21.184794 28.317584 34.025552 Angstrom
H80 22.563651 26.499014 26.260459 Angstrom
H83 25.879409 28.465043 32.549104 Angstrom
H85 25.158467 29.916130 26.052509 Angstrom
H87 28.367001 31.205625 26.838121 Angstrom
H90 31.127579 24.890220 29.898866 Angstrom
H92 22.612814 33.133810 24.782537 Angstrom
H94 26.311458 26.640354 25.583245 Angstrom
H96 19.446899 34.534969 32.241522 Angstrom
H99 30.959245 34.962170 25.884634 Angstrom
End of Basis Set
End of Input

The last few lines of the output with MOLCAS_PRINT=4 (it seems as if it happens during the SO integral calculation):

      Basis set specifications :
      Symmetry species         a  
      Basis functions          754

  SO-integrals were calculated for Yb: [Xe]6s^2 4f^14            
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  C: [He]2s^2 2p^2             
  SO-integrals were calculated for  H: no mean-field             
  SO-integrals were calculated for  H: no mean-field             
  SO-integrals were calculated for  H: no mean-field             
  SO-integrals were calculated for  H: no mean-field             
  SO-integrals were calculated for  H: no mean-field             
  SO-integrals were calculated for  H: no mean-field             
--- Stop Module: seward at Sun Nov  5 17:04:31 2023 /rc=_RC_FLOATING_EXCEPTION_ ---
--- Module seward spent 5 minutes 44 seconds ---

.############################.
.# Floating point exception #.
.############################.

    Timing: Wall=344.29 User=308.32 System=33.54

The Error message from the terminal:

seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
seward.exe: src-armci/message.c:215: do_gop: Assertion `result' failed.
--------------------------------------------------------------------------
mpiexec noticed that process rank 6 with PID 0 on node bee-1 exited on signal 6 (Aborted).
--------------------------------------------------------------------------

Can somebody crosscheck it on different installation, point out any possible mistake I made in the input/geometry, or give any possible solution? Thanks for the help.