### Setting up shell environment ...


### Printing basic job infos to stdout ...

START_TIME           = 2025-07-05 08:05:54
HOSTNAME             = n0325
JOB USER             = st_st161905
JOB NAME             = single
JOB ID               = 17934437
Submit directory     = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint
Number of CPUs       = 24
Number of nodes      = 1

### Creating RUN directory on local disc and changing to it ...

runDIR               = /tmp/st_st161905.17934437
Basename of runDIR   = st_st161905.17934437
Dirname  of runDIR   = /tmp
Tar archive name     = st_st161905.17934437

### Loading modules and defining environment:

Loaded module        = compiler/intel/19.1 numlib/mkl/2020 chem/turbomole/7.7.1

TURBOMOLE_VERSION    = 7.7.1_tmolex20232
TURBOTMPDIR          = /tmp/st_st161905.17934437 (/tmp/st_st161905.17934437=/tmp/st_st161905.17934437)
TURBOMOLE_MODE       = compute
PARA_ARCH            = SMP
PARNODES             = 24

### Copying input files for job (if required):

'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/chemshell_job.sh' -> '/tmp/st_st161905.17934437/chemshell_job.sh'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/geom_opt.xyz' -> '/tmp/st_st161905.17934437/geom_opt.xyz'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/single.chm' -> '/tmp/st_st161905.17934437/single.chm'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/single.err' -> '/tmp/st_st161905.17934437/single.err'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/single.out' -> '/tmp/st_st161905.17934437/single.out'

### Performing Turbomole calculations ...

Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux
read_xyz/======================================== Tstep:    0.1 Ttot:    0.1 ==
energy/========================================== Tstep:    0.0 Ttot:    0.1 ==
energy/turbomole/================================ Tstep:    0.0 Ttot:    0.1 ==
energy
Selected functional: cam-b3lyp
Spin:  <S*S>    -0.00000000
-----------------------------------------------------------------------------------
Energy (  turbomole):                                           -1824.325141 (a.u.)
-----------------------------------------------------------------------------------

 Timing Analysis by Executable 
                                   ridft  [      1]    842.448  99.9%
                                  define  [      1]      0.314   0.0%
                               ChemShell                 0.179   0.0%

                                   Total               842.942

  Timing Analysis by Module       module   # calls        time time (exc) percent 
                                  energy  [      1]    842.812      0.005   0.0%
                      get_matrix_element  [      1]      0.000      0.000   0.0%
                               turbomole  [      1]    842.807    842.802 100.0%
                      set_matrix_element  [      1]      0.000      0.000   0.0%
                         set_matrix_size  [      1]      0.000      0.000   0.0%
                       get_number_of_bqs  [      2]      0.000      0.000   0.0%
                          get_atom_entry  [     29]      0.004      0.004   0.0%
                     get_number_of_atoms  [      1]      0.000      0.000   0.0%
                                read_xyz  [      1]      0.000      0.000   0.0%
                                   Other                 0.130              0.0%

                                   Total               842.942
ChemShell exiting code 0

### Cleaning up files ... removing unnecessary scratch files ...


### Compressing results and copying back result archive ...

Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S3/2_Li2/SinglePoint/st_st161905.17934437.tgz' ...
st_st161905.17934437/
st_st161905.17934437/energy
st_st161905.17934437/out.ccf
st_st161905.17934437/cosmo_transfer.tmp
st_st161905.17934437/statistics
st_st161905.17934437/ridft.log
st_st161905.17934437/control
st_st161905.17934437/auxbasis
st_st161905.17934437/beta
st_st161905.17934437/alpha
st_st161905.17934437/basis
st_st161905.17934437/define.log
st_st161905.17934437/script
st_st161905.17934437/point_charges
st_st161905.17934437/coord.save
st_st161905.17934437/coord
st_st161905.17934437/geom.c
st_st161905.17934437/chemsh.err
st_st161905.17934437/single.out
st_st161905.17934437/single.err
st_st161905.17934437/single.chm
st_st161905.17934437/geom_opt.xyz
st_st161905.17934437/chemshell_job.sh

### Cleanup of /tmp/st_st161905.17934437 is done by SYSTEM automatically

END_TIME             = 2025-07-05 08:20:14

======================== JOB EFFICIENCY REPORT ========================
Job ID: 17934437
Cluster: justus2
User/Group: st_st161905/st_us-031100
State: COMPLETED (exit code 0)
Nodes: 1
Cores per node: 24
CPU Utilized: 05:33:23
CPU Efficiency: 96.80% of 05:44:24 core-walltime
Job Wall-clock time: 00:14:21
Memory Utilized: 1.28 GB
Memory Efficiency: 2.48% of 51.56 GB