### Setting up shell environment ...


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

START_TIME           = 2025-08-12 11:58:39
HOSTNAME             = n1010
JOB USER             = st_st161905
JOB NAME             = single
JOB ID               = 18353459
Submit directory     = /lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint
Number of CPUs       = 12
Number of nodes      = 1

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

runDIR               = /tmp/st_st161905.18353459
Basename of runDIR   = st_st161905.18353459
Dirname  of runDIR   = /tmp
Tar archive name     = st_st161905.18353459

### 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_st161905.18353459 (/tmp/st_st161905.18353459=/tmp/st_st161905.18353459)
TURBOMOLE_MODE       = compute
PARA_ARCH            = SMP
PARNODES             = 12

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

'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/chemshell_job.sh' -> '/tmp/st_st161905.18353459/chemshell_job.sh'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/geom_opt.xyz' -> '/tmp/st_st161905.18353459/geom_opt.xyz'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/single.chm' -> '/tmp/st_st161905.18353459/single.chm'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/single.err' -> '/tmp/st_st161905.18353459/single.err'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/single.out' -> '/tmp/st_st161905.18353459/single.out'

### Performing Turbomole calculations ...

Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux
read_xyz/======================================== Tstep:    0.2 Ttot:    0.2 ==
energy/========================================== Tstep:    0.0 Ttot:    0.2 ==
energy/turbomole/================================ Tstep:    0.0 Ttot:    0.2 ==
energy
Selected functional: cam-b3lyp
Spin:  <S*S>     0.81893360
-----------------------------------------------------------------------------------
Energy (  turbomole):                                           -2690.843137 (a.u.)
-----------------------------------------------------------------------------------

 Timing Analysis by Executable 
                                   ridft  [      1]   2665.016 100.0%
                                  define  [      1]      0.414   0.0%
                               ChemShell                 0.233   0.0%

                                   Total              2665.663

  Timing Analysis by Module       module   # calls        time time (exc) percent 
                                  energy  [      1]   2665.490      0.005   0.0%
                      get_matrix_element  [      1]      0.000      0.000   0.0%
                               turbomole  [      1]   2665.484   2665.478 100.0%
                      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]      0.001      0.001   0.0%
                          get_atom_entry  [     34]      0.005      0.005   0.0%
                     get_number_of_atoms  [      1]      0.000      0.000   0.0%
                                read_xyz  [      1]      0.000      0.000   0.0%
                                   Other                 0.173              0.0%

                                   Total              2665.663
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/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/3_Li3_Li2S/restart/SinglePoint/st_st161905.18353459.tgz' ...
st_st161905.18353459/
st_st161905.18353459/energy
st_st161905.18353459/out.ccf
st_st161905.18353459/cosmo_transfer.tmp
st_st161905.18353459/statistics
st_st161905.18353459/ridft.log
st_st161905.18353459/control
st_st161905.18353459/auxbasis
st_st161905.18353459/beta
st_st161905.18353459/alpha
st_st161905.18353459/basis
st_st161905.18353459/define.log
st_st161905.18353459/script
st_st161905.18353459/point_charges
st_st161905.18353459/coord.save
st_st161905.18353459/coord
st_st161905.18353459/geom.c
st_st161905.18353459/chemsh.err
st_st161905.18353459/single.out
st_st161905.18353459/single.err
st_st161905.18353459/single.chm
st_st161905.18353459/geom_opt.xyz
st_st161905.18353459/chemshell_job.sh

### Cleanup of /tmp/st_st161905.18353459 is done by SYSTEM automatically

END_TIME             = 2025-08-12 12:43:20

======================== JOB EFFICIENCY REPORT ========================
Job ID: 18353459
Cluster: justus2
User/Group: st_st161905/st_us-031100
State: COMPLETED (exit code 0)
Nodes: 1
Cores per node: 12
CPU Utilized: 08:49:13
CPU Efficiency: 98.66% of 08:56:24 core-walltime
Job Wall-clock time: 00:44:42
Memory Utilized: 1.52 GB
Memory Efficiency: 5.88% of 25.78 GB