Orca 35072 mpirun

[Гесс]

Одну орчью тему я уже замусорил, начну новую.
Ошибка возникает при расчете частот или в TD-DFT
Опробованы версии 3.0.1, 3.0.0, 2.9.1
В некоторых случаях задача успешно считается, но таких случаев оочень мало.

Как выглядит ошибка:
Для TDDFT

****Iteration 0****

Memory handling for direct AO based CIS:
Memory per vector needed ... 172 MB
Memory needed ... 1720 MB
Memory available ... 4000 MB
Number of vectors per batch ... 23
Number of batches ... 1
Time for densities: 84.363
Time for RI-J (Direct): 285.246
2 total processes killed (some possibly by mpirun during cleanup)

An error has occured in the CIS module
CALLING COMMAND: mpirun -np 16 /home/Имя/Prog/orca_2_9_1_linux_x86-64/orca_cis_mpi UV6.2.cisinp.tmp
RETURN CODE : 35072
ABORTING THE RUN

Для частот

Forming perturbed density Hessian contributions ... done ( 329.3 sec)
Making the perturbed densities ... done ( 636.4 sec)
2nd integral derivative contribs (RI) ... done ( 4778.7 sec)
Exchange-correlation Hessian ... done ( 332.3 sec)
Dispersion correction in the Hessian ... done ( 40.1 sec)
Dipol derivatives ... Error returned by the SCF Hessian program
CALLING COMMAND: mpirun -np 16 /home/Имя/Prog/orca_3_0_1_linux_x86-64/orca_scfhess_mpi 6a-rad.scfhess.inp
RETURN CODE : 35072
Aborting the run

Еще одно TDDFT

Memory available ... 4000 MB
Number of vectors per batch ... 13
Number of batches ... 4
Time for densities: 65.560
Time for RI-J (Direct): 678.886
--------------------------------------------------------------------------
WARNING: A process refused to die!

Host: node042
PID: 10695

This process may still be running and/or consuming resources.

--------------------------------------------------------------------------
[node042:10691] 1 more process has sent help message help-odls-default.txt / odls-default:could-not-kill
[node042:10691] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 10694 on node node042 exited on signal 9 (Killed).
--------------------------------------------------------------------------

An error has occured in the CIS module
CALLING COMMAND: mpirun -np 16 /home/Имя/orca_3_0_0_linux_x86-64/orca_cis_mpi UV7.cisinp.tmp
RETURN CODE : 35072
ABORTING THE RUN
ABORTING THE RUN

Используется openmpi-1.6.3, 16 процов

Буду благодарен любым идеям.

[kbob]

Ну бывает, что...
Попробуйте 1 процессор.