Hi everyone,
I am trying to do a raman calculation and always getting this error message:
(...)
stpr_wrt_fd_from_sq: overwrite of existing file:
./coroneno_C54-CrCO_opt_6-311g+dp_raman.hess
stpr_wrt_fd_dipole: overwrite of existing file
./coroneno_C54-CrCO_opt_6-311g+dp_raman.fd_ddipole
HESSIAN: the one electron contributions are done in 177.2s
[r2i5n7:mpi_rank_0][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_1][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_2][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_3][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_4][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_5][error_sighandler] Caught error: Bus error (signal 7)
[r2i5n7:mpi_rank_6][error_sighandler] Caught error: Bus error (signal 7)
I was thinking this error is due to a wrong memory setup, but this error persist after increasing the total memory.
The input is:
start coroneno_C54-CrCO_opt_6-311g+dp_raman
memory stack 2750 mb heap 750 mb global 5500 mb noverify
set lindep:n_dep 0
title "Otimizacao C54H18/Cr-CO"
geometry autosym 3d-01
C -5.560232 2.739284 -0.508934
C -4.933436 1.443190 -0.478890
C -3.503982 1.381656 -0.451472
C -2.732775 2.588782 -0.465482
C -3.385787 3.861049 -0.502068
C -4.825655 3.887329 -0.519126
C -2.860370 0.119375 -0.420949
C -1.425026 0.053411 -0.373912
C -0.657373 1.258774 -0.410521
C -1.316345 2.532111 -0.442539
(...)
end
basis
C library "6-311G"
H library "6-311G"
O library "6-311G"
Cr library "LANL2TZ"
end
ecp
Cr library lanl2dz_ecp
end
dft
xc b3lyp
direct
maxiter 260
grid medium
noio
end
hessian
thresh 5d-6
profile
end
set prop:newaoresp 1
set cphf:thresh 1.0d-6
set cphf:acc 1.0d-16
set cphf:maxiter 160
property
response 1 .08564540 # hartrees = 532nm
damping 0.004
damping 0.004
convergence 1e-6
end
raman
low 1100
high 3100
end
task dft
task dft raman
Any idea how to solve this problem?
Thanks,
Alexander.
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