[cut]
[/cut]-------------------------------------------------------------------------------
ORCA SCF HESSIAN
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Hessian of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.000
Number of operators ... 1
Number of atoms ... 2
Basis set dimensions ... 36
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
Setting up DFT Hessian calculations ...
Electron density on the grid ... found on disk
Building xc-kernel on the grid ... done ( 0.0 sec)
done ( 0.0 sec)
Nuclear repulsion Hessian ... done ( 0.0 sec)
----------------------------------------------
Forming right-hand sides of CP-SCF equations ...
----------------------------------------------
One electron integral derivatives ... done ( 0.2 sec)
Transforming the overlap derivative matrices ... done ( 0.0 sec)
Making the Q(x) pseudodensities ... done ( 0.0 sec)
Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec)
Calculating energy weighted overlap derivatives ... done ( 0.0 sec)
Two electron integral derivatives (RI) ... done ( 0.3 sec)
А вот та же самая орка, с тем же самым функционалом, базисом, RI, для молекулки побольше (целевой)
Нет ли у уважаемого сообщества каких либо идей?-------------------------------------------------------------------------------
ORCA SCF HESSIAN
-------------------------------------------------------------------------------
Hessian of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.000
Number of operators ... 1
Number of atoms ... 153
Basis set dimensions ... 1238
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
Setting up DFT Hessian calculations ...
Electron density on the grid ... found on disk
Building xc-kernel on the grid ... done ( 0.5 sec)
done ( 1.9 sec)
Nuclear repulsion Hessian ... done ( 0.0 sec)
----------------------------------------------
Forming right-hand sides of CP-SCF equations ...
----------------------------------------------
One electron integral derivatives ... --------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 64.
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.
--------------------------------------------------------------------------
Error returned by the SCF Hessian program
CALLING COMMAND: mpirun -np 16 /путь/orca_3_0_1_linux_x86-64/orca_scfhess_mpi 1_4_ParalF.scfhess.inp
RETURN CODE : 16384
Aborting the run
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