Is extraction of dipole moments from real-time TDDFT a Python command?

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Forum Vet

9:09:29 PM PDT - Fri, May 15th 2015

Thanks a lot. This time NWCHEM6.5 has been successfully built, but still there is error perhaps associated with the input file

                    NWChem Python program

                              ---------------------

nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat
nw_rtparse.py -xdipole -py -tkick_y h2o_abs.nwo > y.dat
nw_rtparse.py -xdipole -pz -tkick_z h2o_abs.nwo > z.dat

fft1d -d50 -z -p50000 <x.dat | rotate_fft > xw.dat
fft1d -d50 -z -p50000 <y.dat | rotate_fft > yw.dat
fft1d -d50 -z -p50000 <z.dat | rotate_fft > zw.dat

nw_rtparse -xdipole -tkickx -px | fft1d > xw.dat
nw_rtparse -xdipole -tkicky -py | fft1d > yw.dat
nw_rtparse -xdipole -tkickz -pz | fft1d > zw.dat

paste xw.dat yw.dat zw.dat > sw.dat

gnuplot> plot "sw.dat" u ($1*27.2114) : ($1*abs($3+$7+$11))

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python failed                                                                                      0

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------------------------------------------------------------------------

 current input line : 

  157: task python

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------------------------------------------------------------------------

This type of error is most commonly associated with calculations not reaching convergence criteria

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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation

  The bash exhibits

File "nwchem.py", line 1

   nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat

                                             ^

SyntaxError: invalid syntax

 File "nwchem.py-1", line 1

   nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat

             File "nwchem.py-2", line 1

   nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat

                                                               ^

SyntaxError: ^
SyntaxError: invalid syntax
invalid syntax
0:python failed:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, -1) - process 0

For further details see manual section:

=======================================================================

= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 364 RUNNING AT
= EXIT CODE: 255
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

The input after the real time TDDFT is



python