orca5.0.0并行计算中诡异的Unable to open file问题 - 计算化学公社

#!/bin/bash
#PBS -N water
#PBS -l nodes=1:ppn=1
#PBS -o water.o
#PBE -e water.e
echo Running in $HOSTNAME
/opt/orca-5.0.0/orca /home/poi/water/water.inp > /home/poi/water/water.out

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! BLYP def2-SVP noautostart miniprint pal4
* xyz 0 1
C 0.00000000 0.00000000 -0.56221066
H 0.00000000 -0.92444767 -1.10110537
H -0.00000000 0.92444767 -1.10110537
O 0.00000000 0.00000000 0.69618930
*

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#!/bin/bash
#PBS -N testjob
#PBS -l nodes=2:ppn=2
#PBS -o testjob.o
#PBE -e testjob.e
echo Running in $HOSTNAME
/opt/orca-5.0.0/orca /home/poi/testjob/testjob.inp > /home/poi/testjob/testjob.out

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[file orca_tools/qcmat1.cpp, line 1677, Process 2]: Unable to open file /home/poi/testjob/testjob.VAUXJ.tmp in TMatrix<T>::Store(const char *fname)! <<<这里
[file orca_tools/qcmat1.cpp, line 1677, Process 3]: Unable to open file /home/poi/testjob/testjob.VAUXJ.tmp in TMatrix<T>::Store(const char *fname)! <<<这里
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
An MPI communication peer process has unexpectedly disconnected. This
usually indicates a failure in the peer process (e.g., a crash or
otherwise exiting without calling MPI_FINALIZE first).
Although this local MPI process will likely now behave unpredictably
(it may even hang or crash), the root cause of this problem is the
failure of the peer -- that is what you need to investigate. For
example, there may be a core file that you can examine. More
generally: such peer hangups are frequently caused by application bugs
or other external events.
Local host: torque-centos-workers-4wmc
Local PID: 20709
Peer host: torque-centos-workers-mg7p
--------------------------------------------------------------------------
[torque-centos-workers-4wmc:20705] PMIX ERROR: UNREACHABLE in file server/pmix_server.c at line 2198
[torque-centos-workers-4wmc:20705] PMIX ERROR: UNREACHABLE in file server/pmix_server.c at line 2198
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[40750,1],2]
Exit code: 64
--------------------------------------------------------------------------
[torque-centos-workers-4wmc:20705] 1 more process has sent help message help-mpi-btl-tcp.txt / peer hung up
[torque-centos-workers-4wmc:20705] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[file orca_tools/qcmsg.cpp, line 458]:

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[poi@torque-centos-masters-pl0s testjob]$ ls
testjob.dummy.tmp testjob.gbw testjob.int.tmp testjob.out testjob.sh testjob.S.tmp testjob.V.tmp
testjob.e33 testjob.H.tmp testjob.K.tmp testjob.PDAT.tmp testjob.SHARKINP.tmp testjob.T.tmp
testjob.EIJ.tmp testjob.inp testjob.o testjob_property.txt testjob.SHARK.K.tmp testjob.VAUXJ.tmp <<< 这里

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