mpirun noticed that process rank 0 with PID 0 on node localhost exited on sig...

yuhaili

输入文件


! CCSD(T) def2-TZVP tightSCF noautostart miniprint nopop
%maxcore  800
%pal nprocs   4 end


报错
[file orca_scf/scfguess.cpp, line 4866, Process 0]:
Error encountered when trying to calculate the atomic fitting density!
[localhost:44945] *** Process received signal ***
[localhost:44945] Signal: Aborted (6)
[localhost:44945] Signal code:  (-6)
[localhost:44945] [ 0] /lib64/libc.so.6(+0x36400)[0x7efe43a78400]
[localhost:44945] [ 1] /lib64/libc.so.6(gsignal+0x37)[0x7efe43a78387]
[localhost:44945] [ 2] /lib64/libc.so.6(abort+0x148)[0x7efe43a79a78]
[localhost:44945] [ 3] /root/orca503/liborca_tools_5_0_3_mpi.so.5(+0x721bbd)[0x7efe45069bbd]
[localhost:44945] [ 4] /root/orca503/orca_scf_mpi[0x4a165f]
[localhost:44945] [ 5] /root/orca503/orca_scf_mpi[0x425a1b]
[localhost:44945] [ 6] /root/orca503/orca_scf_mpi[0x432885]
[localhost:44945] [ 7] /root/orca503/orca_scf_mpi[0x433134]
[localhost:44945] [ 8] /lib64/libc.so.6(__libc_start_main+0xf5)[0x7efe43a64555]
[localhost:44945] [ 9] /root/orca503/orca_scf_mpi[0x425252]
[localhost:44945] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node localhost exited on signal 6 (Aborted).
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run


配置
[root@localhost yuhl]# which mpirun
alias mpirun='mpirun -x LD_PRELOAD=libmpi.so'
        /root/openmpi411/bin/mpirun

[root@localhost yuhl]# mpirun --version
mpirun (Open MPI) 4.1.1

Report bugs to http://www.open-mpi.org/community/help/

[root@localhost yuhl]# which gfortran
/usr/bin/gfortran

[root@localhost yuhl]# gfortran --version
GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-44)
Copyright (C) 2015 Free Software Foundation, Inc.

GNU Fortran comes with NO WARRANTY, to the extent permitted by law.
You may redistribute copies of GNU Fortran
under the terms of the GNU General Public License.
For more information about these matters, see the file named COPYING

[root@localhost yuhl]# which orca
alias orca='/root/orca503/orca'
        /root/orca503/orca



第一次执行运行命令会报上述错误，在不删除第一次运行产生的文件的前提下，再次运行命令，不会报错
请各位帮助，谢谢！