50 lines
1.3 KiB
Plaintext
50 lines
1.3 KiB
Plaintext
You are running Q-Chem version: 5.2.1
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QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
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unset QCLOCALSCR ...
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#
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# job setting
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#
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local host: compute-3-0.local
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current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ
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input file: CBD_sf_td_CAMB3LYP_avqz.inp
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output file: CBD_sf_td_CAMB3LYP_avqz.log
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nprocs : 0
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nthreads : 1
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#
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# qchem installation setting
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#
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QC: /share/apps/common/q-chem/5.2.1
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QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
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QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
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QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
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PARALLEL: -DSERIAL
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QCMPI: seq
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#
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# qchem directory setting
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#
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qcrun: qchem29023
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QCSCRATCH: /mnt/beegfs/tmpdir
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QCLOCALSCR:
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QCTMPDIR: /mnt/beegfs/tmpdir
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QCFILEPREF: /mnt/beegfs/tmpdir/qchem29023
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QCSAVEDIR:
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workdirs: /mnt/beegfs/tmpdir/qchem29023
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workdir0: /mnt/beegfs/tmpdir/qchem29023
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partmpdirs =
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#
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# parallel setting
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#
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invalid QCMPI (seq) option
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QCRSH: ssh
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QCMPI: seq
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QCMPIRUN:
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QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29023/hostfile
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#
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# env setting
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#
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exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
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remove work dirs /mnt/beegfs/tmpdir/qchem29023.0 -- /mnt/beegfs/tmpdir/qchem29023.-1
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rm -rf /mnt/beegfs/tmpdir/qchem29023
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