Core dumped in q-chem run

Questions
#1

job setting

local host: planck-hp-280
current dir: /home/planck/Desktop/vishvajeet/n2o-o/Q-Chem
input file: mecp-1.in
output file: mecp-1.out
nprocs : 0
nthreads : 10

qchem installation setting

QC: /home/planck/software/Qchem
QCAUX: /home/planck/software/Qchem/qcaux
QCPROG: /home/planck/software/Qchem/exe/qcprog.exe_s
QCPROG_S: /home/planck/software/Qchem/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq

qchem directory setting

qcrun: qchem2887
QCSCRATCH: /home/planck/software/Qchem/scr
QCLOCALSCR:
QCTMPDIR: /home/planck/software/Qchem/scr
QCFILEPREF: /home/planck/software/Qchem/scr/qchem2887
QCSAVEDIR:
workdirs: /home/planck/software/Qchem/scr/qchem2887
workdir0: /home/planck/software/Qchem/scr/qchem2887
partmpdirs =

parallel setting

QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /home/planck/software/Qchem/bin/mpi/machines

env setting

exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/home/planck/software/Qchem/bin/qchem: line 126: 2903 Bus error (core dumped) ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 1
remove work dirs /home/planck/software/Qchem/scr/qchem2887.0 – /home/planck/software/Qchem/scr/qchem2887.-1
rm -rf /home/planck/software/Qchem/scr/qchem2887
Error in the Q-Chem run

#2

Hi Veeshva,
This could mean any number of things so please provide an input file that generates this problem and perhaps also indicate what version of Q-Chem you are using. Thanks!

#3

I using 6.0.0 version. Here i attached my input file . For every job this message showed by machine for qchem.
$molecule
0 1
N 0.69174000 0.19963700 0.00007300
N 1.66508800 -0.32275300 -0.00004000
O -0.62799300 0.62500900 -0.00003400
O -1.43423200 -0.51728200 0.00000500
$end

$rem
JOBTYPE FREQ
BASIS AUG-CC-PVTZ
METHOD CCSD
$end

@@@

$molecule
READ
$end

$rem
JOBTYPE RPATH
BASIS AUG-CC-PVTZ
METHOD CCSD
RPATH_MAX_CYCLES 50
SCF_GUESS READ
GUI 2
$end

#4

Similar to your previous query,

this is almost certainly a memory issue - one cannot run any but the very smallest CC jobs with the default memory settings. With MEM_TOTAL=110000 and MEM_STATIC=2000, I can get it to run. Either increase the memory settings or use a smaller basis set.

#5

Please also note that CCSD does not have an analytic Hessian so you will be getting numerical (finite-difference) vibrational frequencies.