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_Denis/SF-TDDFT/b3lyp input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp output file: AVQZ/CBD_sf_td_b3lyp_avqz.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: qchem48689 QCSCRATCH: /mnt/beegfs/tmpdir QCLOCALSCR: QCTMPDIR: /mnt/beegfs/tmpdir QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689 QCSAVEDIR: workdirs: /mnt/beegfs/tmpdir/qchem48689 workdir0: /mnt/beegfs/tmpdir/qchem48689 partmpdirs = # # parallel setting # invalid QCMPI (seq) option QCRSH: ssh QCMPI: seq QCMPIRUN: QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile # # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE