You are running Q-Chem version: 5.2.1 QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! unset QCLOCALSCR ... # # job setting # local host: compute-3-0.local current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ input file: CBD_sf_td_M06-2X_avdz.inp output file: CBD_sf_td_M06-2X_avdz.log nprocs : 0 nthreads : 1 # # qchem installation setting # QC: /share/apps/common/q-chem/5.2.1 QCAUX: /share/apps/common/q-chem/5.2.1/qcaux QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s PARALLEL: -DSERIAL QCMPI: seq # # qchem directory setting # qcrun: qchem36341 QCSCRATCH: /mnt/beegfs/tmpdir QCLOCALSCR: QCTMPDIR: /mnt/beegfs/tmpdir QCFILEPREF: /mnt/beegfs/tmpdir/qchem36341 QCSAVEDIR: workdirs: /mnt/beegfs/tmpdir/qchem36341 workdir0: /mnt/beegfs/tmpdir/qchem36341 partmpdirs = # # parallel setting # invalid QCMPI (seq) option QCRSH: ssh QCMPI: seq QCMPIRUN: QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36341/hostfile # # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE remove work dirs /mnt/beegfs/tmpdir/qchem36341.0 -- /mnt/beegfs/tmpdir/qchem36341.-1 rm -rf /mnt/beegfs/tmpdir/qchem36341