Hello,
I am trying to run a unimolecular dissociation with the VENUS NWChem package. I am running into a problem within the calculations. The job initializes correctly but a third of the way into the calculation the job crashes giving the error shown below.
util_jacobi: ierr 1
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current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
Last System Error Message from Task 0:: Inappropriate ioctl for device
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
0:0:util_jacobi: ierr:: 1
(rank:0 hostname:gibbs14 pid:12792):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
VENUS/NWChem needs two input files which are shown below.
VENUS Input file:
C2H2O3 -> OCH2 + OOCH2 unimolecualr discoastion !Title
6th order symplectic 2.5 fs 0.5 ps !Title
9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,1 !9 atoms, other values specify potential
'./Criegee.nw' 6-31++g,DFT !Load nw detials, basis function, theory
8,6,6,1,1,1,1,8,8,0 !atom numbers and total charge of system
39.39846 !VZERO
3,0,0 !NSELT, NSRUF, NCHKP
15,9994,12.0107,12.0107,1.00794,1.00794,1.00794,1.00794,15,9994,15,9994 !atom masses
2 6 0 !integrator specification (6th order symplectic)
1,100,10,10 !NT, NS, NIP, NCROT
0.005 !timestep
2,300.0 !NBAR, TBAR
1,2,3 !IJDIR, IDIR, JDIR
5, 0, 719137955 !NACTA, NACTB, ISEED
0.001,2 !HINC, NPTS
9,0 !NATOMA(C2H2O3),NLINA
0.998409 -1.022031 0.149965
0.429738 1.091518 0.272966
-1.319826 0.379172 -0.143794
0.388365 0.963011 1.351530
0.537574 2.085526 -0.155212
-1.817390 0.988586 0.634392
-1.444411 0.750273 -1.175937
-1.171283 -0.862293 0.056954
1.132422 0.182882 -0.385645 !eq. geom
300.0 !TVIBA
0,300.0 !NROTA, TROTA
0,0,0,0 !MPLOT,NPLOT,NLM,MNTR
0,0 !NATOMB, NLINA
0 !NPATH
1,1 !NFQP, NFCOOR
0,0 !NFR, NUMR
0,0 !NFB,NUMB
0,0 !NFA, NUMA
0,0 !NFTAU, NUMTA
0,0 !NFTET, NUMTET
0,0 !NFDH, NUMDH
0,0 !NFHT, NUMHT
The NWChem input file is shown below:
start C2H4O3
charge 0
basis
O library 6-31++g
C library 6-31++g
H library 6-31++g
end
dft
xc b3lyp
iterations 1000
end
SET task:theory dft
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